# compounds

entry: C04940
formula: C34H57N2O26R
name:
--- 
- (N-Acetyl-beta-D-glucosaminyl-1,2)-alpha-D-mannosyl-1,3-(beta-N- acetyl-D-glucosaminyl-1,2-alpha-D-mannosyl-1,6)-beta-D-mannosyl-R

kcf:
ATOM        63
            1   C1y C    -0.4690   -1.8276
            2   C1y C    -0.4690   -2.4759
            3   O2a O     0.0931   -1.5035
            4   O2x O    -1.0276   -1.5000
            5   O2a O     0.0931   -2.8000
            6   C1y C    -1.0276   -2.8000
            7   C1y C     0.0931   -0.8517
            8   C1y C    -1.5931   -1.8276
            9   C1y C     0.6552   -3.1276
            10  C1y C    -1.5931   -2.4759
            11  O1a O    -1.0276   -3.4483
            12  C1y C    -0.4690   -0.5276
            13  C1y C     0.6552   -0.5276
            14  C1b C    -2.1552   -1.5000
            15  C1y C     1.2172   -2.8034
            16  O2x O     0.6517   -3.7724
            17  O1a O    -2.1552   -2.8000
            18  C1y C    -0.4690    0.1207
            19  O1a O    -1.0310   -0.8517
            20  C1y C     0.6552    0.1207
            21  O1a O     1.2172   -0.8517
            22  O1a O    -2.7172   -1.8241
            23  C1y C     1.7793   -3.1276
            24  N1b N     1.2207   -2.1552
            25  C1y C     1.2138   -4.1000
            26  O2x O     0.0931    0.4448
            27  C1b C    -1.0310    0.4448
            28  O2a O     1.2172    0.4448
            29  C1y C     1.7793   -3.7793
            30  O1a O     2.3414   -2.8034
            31  C5a C     1.7828   -1.8310
            32  C1b C     1.2138   -4.7517
            33  O2a O    -1.0345    1.0931
            34  R   R     1.7793    0.1207
            35  O1a O     2.3379   -4.1034
            36  C1a C     2.3448   -2.1552
            37  O5a O     1.7862   -1.1828
            38  O1a O     1.7724   -5.0759
            39  C1y C    -0.2966    1.4690
            40  C1y C    -0.2931    2.1172
            41  O2x O     0.2621    1.1414
            42  O2a O    -0.8552    2.4448
            43  C1y C     0.2690    2.4414
            44  C1y C     0.8276    1.4655
            45  C1y C    -0.8586    3.0931
            46  C1y C     0.8310    2.1138
            47  O1a O     0.2690    3.0897
            48  C1b C     1.3897    1.1379
            49  C1y C    -1.4241    3.4138
            50  O2x O    -0.3034    3.4207
            51  O1a O     1.3931    2.4379
            52  O1a O     1.9517    1.4621
            53  C1y C    -1.4310    4.0621
            54  N1b N    -1.9828    3.0828
            55  C1y C    -0.3069    4.0724
            56  C1y C    -0.8724    4.3897
            57  O1a O    -1.9966    4.3793
            58  C5a C    -1.9793    2.4345
            59  C1b C     0.2517    4.4000
            60  O1a O    -0.8793    5.0414
            61  C1a C    -1.4138    2.1138
            62  O5a O    -2.5379    2.1034
            63  O1a O     0.2483    5.0517
BOND        67
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1 #Up
            5     2   6 1
            6     7   3 1 #Up
            7     4   8 1
            8     9   5 1 #Up
            9     6  10 1
            10    6  11 1 #Up
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Up
            14    9  15 1
            15    9  16 1
            16   10  17 1 #Down
            17   12  18 1
            18   12  19 1 #Down
            19   13  20 1
            20   13  21 1 #Up
            21   14  22 1
            22   15  23 1
            23   15  24 1 #Down
            24   16  25 1
            25   18  26 1
            26   18  27 1 #Up
            27   20  28 1 #Up
            28   23  29 1
            29   23  30 1 #Up
            30   24  31 1
            31   25  32 1 #Up
            32   27  33 1
            33   28  34 1
            34   29  35 1 #Down
            35   31  36 1
            36   31  37 2
            37   32  38 1
            38   39  33 1 #Down
            39   39  40 1
            40   39  41 1
            41   40  42 1 #Up
            42   40  43 1
            43   41  44 1
            44   45  42 1 #Up
            45   43  46 1
            46   43  47 1 #Up
            47   44  48 1 #Up
            48   45  49 1
            49   45  50 1
            50   46  51 1 #Down
            51   48  52 1
            52   49  53 1
            53   49  54 1 #Down
            54   50  55 1
            55   53  56 1
            56   53  57 1 #Up
            57   54  58 1
            58   55  59 1 #Up
            59   56  60 1 #Down
            60   58  61 1
            61   58  62 2
            62   59  63 1
            63    8  10 1
            64   20  26 1
            65   25  29 1
            66   44  46 1
            67   55  56 1


entry: C04942
name: --- - beta-D-Mannosyl-R
formula: C6H11O6R
comment: R=glycoprotein
kcf:
ATOM        13
            1   O1a O     6.8056   -4.9743
            2   C1y C     6.8056   -4.1434
            3   C1y C     6.0935   -3.7318
            4   C1y C     7.5260   -3.7318
            5   C1y C     6.0935   -2.9043
            6   O1a O     5.3773   -4.1434
            7   C1y C     7.5260   -2.9043
            8   O1a O     8.2422   -4.1434
            9   O2x O     6.8056   -2.4885
            10  C1b C     5.3773   -2.4885
            11  O2a O     8.2422   -2.4885
            12  R   R     8.9585   -2.9043
            13  O1a O     4.6585   -2.9048
BOND        13
            1     2   1 1 #Up
            2     2   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Down
            6     4   7 1
            7     4   8 1 #Up
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Up
            11   11  12 1
            12    7   9 1
            13   10  13 1


entry: C04943
formula: C28H47N2O21R
name:
--- 
- N-Acetyl-beta-D-glucosaminyl-1,4-(N-acetyl-beta-D-glucosaminyl-1,2)- alpha-D-mannosyl-1,3-beta-D-mannosyl-R
- 3-(2,4-Bis[N-acetyl-beta-D-glucosaminyl]-alpha-D-mannosyl)-beta-D- mannosyl-R

kcf:
ATOM        52
            1   C1y C    -0.6335   -7.0507
            2   C1y C    -1.3497   -6.6391
            3   C1y C     0.0870   -6.6391
            4   C1y C    -1.3497   -5.8116
            5   O1a O    -2.0659   -7.0507
            6   C1y C     0.0870   -5.8116
            7   N1b N     0.8031   -7.0507
            8   O2x O    -0.6335   -5.3958
            9   C1b C    -2.0659   -5.3958
            10  O2a O     0.8031   -5.3958
            11  O1a O    -2.7806   -5.8121
            12  C1y C     2.9560   -4.1568
            13  C1y C     2.9560   -4.9842
            14  O2a O     3.6681   -3.7410
            15  O2x O     2.2432   -3.7375
            16  O2a O     3.6674   -5.3946
            17  C1y C     2.2432   -5.3958
            18  C1y C     3.6681   -2.9100
            19  C1y C     1.5194   -4.1568
            20  C1y C     4.3913   -5.8073
            21  C1y C     1.5194   -4.9842
            22  O1a O     2.2432   -6.2233
            23  C1y C     2.9560   -2.4984
            24  C1y C     4.3885   -2.4984
            25  C1b C     0.8031   -3.7375
            26  C1y C     5.1057   -5.3884
            27  O2x O     4.3937   -6.6292
            28  C1y C     2.9560   -1.6710
            29  O1a O     2.2398   -2.9100
            30  C1y C     4.3885   -1.6710
            31  O1a O     5.1047   -2.9100
            32  O1a O     0.0870   -4.1533
            33  C1y C     5.8246   -5.7964
            34  N1b N     5.1010   -4.5595
            35  C1y C     5.1149   -7.0442
            36  O2x O     3.6681   -1.2552
            37  C1b C     2.2398   -1.2552
            38  O2a O     5.1047   -1.2552
            39  C1y C     5.8291   -6.6267
            40  O1a O     6.5355   -5.3755
            41  C5a C     5.8155   -4.1406
            42  C1b C     5.1214   -7.8709
            43  R   R     5.8210   -1.6710
            44  O1a O     6.5446   -7.0347
            45  O5a O     6.5386   -4.5486
            46  C1a C     5.8150   -3.3116
            47  O1a O     5.8369   -8.2790
            48  O1a O     1.5210   -1.6715
            49  O1a O    -0.6417   -7.8792
            50  C5a C     0.7958   -7.8792
            51  O5a O     0.0736   -8.2895
            52  C1a C     1.5108   -8.3021
BOND        55
            1     3   7 1 #Down
            2     4   8 1
            3     4   9 1 #Up
            4     6  10 1 #Up
            5     6   8 1
            6     9  11 1
            7    12  13 1
            8    12  14 1 #Down
            9    12  15 1
            10   13  16 1 #Up
            11   13  17 1
            12   18  14 1 #Up
            13   15  19 1
            14   20  16 1 #Up
            15   17  21 1
            16   17  22 1 #Up
            17   18  23 1
            18   18  24 1
            19   19  25 1 #Up
            20   20  26 1
            21   20  27 1
            22   21  10 1 #Down
            23   23  28 1
            24   23  29 1 #Down
            25   24  30 1
            26   24  31 1 #Up
            27   25  32 1
            28   26  33 1
            29   26  34 1 #Down
            30   27  35 1
            31   28  36 1
            32   28  37 1 #Up
            33   30  38 1 #Up
            34   33  39 1
            35   33  40 1 #Up
            36   34  41 1
            37   35  42 1 #Up
            38   38  43 1
            39   39  44 1 #Down
            40   41  45 2
            41   41  46 1
            42   42  47 1
            43   19  21 1
            44   30  36 1
            45   35  39 1
            46    1   2 1
            47   37  48 1
            48    1   3 1
            49    1  49 1 #Up
            50    2   4 1
            51    7  50 1
            52    2   5 1 #Down
            53   50  51 2
            54    3   6 1
            55   50  52 1


entry: C04944
name: --- - 6-(2-[N-Acetyl-beta-D-glucosaminyl]-alpha-D-mannosyl)-beta-D- mannosyl-R
formula: C20H34NO16R
kcf:
ATOM        38
            1   C1y C     2.3292    0.1750
            2   C1y C     2.3292   -0.6208
            3   C1y C     3.0204   -1.0167
            4   C1y C     3.7032   -0.6208
            5   C1y C     3.7032    0.1750
            6   O2x O     3.0204    0.5708
            7   O1a O     1.6441   -1.0170
            8   C1b C     1.6441    0.5712
            9   O1a O     3.0214   -1.8083
            10  O1a O     4.3888   -1.0161
            11  O2a O     4.3888    0.5703
            12  O2a O     0.9586    0.1757
            13  C1y C    -0.9792   -3.5500
            14  C1y C    -0.9792   -4.3417
            15  C1y C    -0.2921   -4.7417
            16  C1y C     0.3907   -4.3417
            17  C1y C     0.3907   -3.5500
            18  O2x O    -0.2921   -3.1542
            19  O1a O    -1.6684   -4.7420
            20  N1b N     1.0805   -4.7411
            21  C1b C    -1.6684   -3.1538
            22  O1a O    -0.2911   -5.5333
            23  O2a O     1.1013   -2.1839
            24  O1a O    -2.3539   -3.5493
            25  C5a C     1.0811   -5.5328
            26  C1a C     0.3919   -5.9292
            27  O5a O     1.7667   -5.9281
            28  C1y C    -1.1042   -0.2208
            29  C1y C    -1.1042   -1.0167
            30  C1y C    -0.4171   -1.4125
            31  C1y C     0.2657   -1.0167
            32  C1y C     0.2657   -0.2208
            33  O2x O    -0.4171    0.1750
            34  O1a O    -1.7934   -1.4129
            35  C1b C    -1.7934    0.1754
            36  O1a O    -0.4161   -2.2042
            37  O1a O    -2.4789   -0.2201
            38  R   R     5.1833    0.5708
BOND        40
            1    14  19 1 #Down
            2     3   4 1
            3    16  20 1 #Down
            4     4  10 1 #Up
            5    13  21 1 #Up
            6     4   5 1
            7    15  22 1 #Up
            8     5  11 1 #Up
            9    17  23 1 #Up
            10    5   6 1
            11   21  24 1
            12    8  12 1
            13   20  25 1
            14    6   1 1
            15   25  26 1
            16   25  27 2
            17    2   7 1 #Down
            18    1   2 1
            19    1   8 1 #Up
            20    2   3 1
            21   13  14 1
            22   14  15 1
            23   28  29 1
            24   29  30 1
            25   30  31 1
            26   31  32 1
            27   32  33 1
            28   33  28 1
            29   15  16 1
            30   29  34 1 #Down
            31   32  12 1 #Down
            32   16  17 1
            33   28  35 1 #Up
            34   17  18 1
            35   30  36 1 #Up
            36   31  23 1 #Up
            37   18  13 1
            38   35  37 1
            39    3   9 1 #Up
            40   11  38 1


entry: C05000
name: --- - Fructose 1-phosphate(furanose)
formula: C6H13O9P
kcf:
ATOM        16
            1   C1z C    17.7068  -16.9496
            2   C1y C    17.2881  -18.2566
            3   O2x O    16.5413  -16.1189
            4   C1b C    18.9719  -15.7480
            5   O1a O    18.9880  -17.4196
            6   C1y C    15.8717  -18.2566
            7   O1a O    18.1123  -19.4027
            8   C1y C    15.4147  -16.9302
            9   O2b O    20.1831  -16.1876
            10  O1a O    15.0605  -19.4090
            11  C1b C    14.0882  -16.5053
            12  P1b P    21.5801  -16.1876
            13  O1a O    13.2385  -17.6321
            14  O1c O    22.9773  -16.1876
            15  O1c O    21.5801  -14.7904
            16  O3b O    21.5737  -17.5911
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Either
            4     1   5 1 #Either
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     4   9 1
            9     6  10 1 #Down
            10    8  11 1 #Up
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 1
            15   12  16 2
            16    6   8 1


entry: C05001
name: --- - Fructose 1-phosphate(pyranose)
formula: C6H13O9P
kcf:
ATOM        16
            1   C1z C    -0.3966    0.4862
            2   C1y C    -0.3966   -0.3448
            3   O2x O    -1.1138    0.9000
            4   C1b C     0.3138    0.0690
            5   O1a O     0.0138    1.2000
            6   C1y C    -1.1138   -0.7586
            7   O1a O     0.3207   -0.7586
            8   C1x C    -1.8345    0.4862
            9   O2b O     1.1138    0.2862
            10  C1y C    -1.8345   -0.3448
            11  O1a O    -1.1138   -1.5897
            12  P1b P     1.9414    0.2862
            13  O1a O    -2.5517   -0.7586
            14  O1c O     2.7724    0.2862
            15  O1c O     1.9414    1.1138
            16  O3b O     1.9414   -0.5448
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Either
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     4   9 1
            9     6  10 1
            10    6  11 1 #Down
            11    9  12 1
            12   10  13 1 #Down
            13   12  14 1
            14   12  15 1
            15   12  16 2
            16    8  10 1


entry: C05003
name: --- - Fructose(pyranose)
formula: C6H12O6
kcf:
ATOM        12
            1   C1z C    18.4748  -15.8897
            2   C1y C    18.4748  -17.2533
            3   O2x O    17.2871  -15.2047
            4   C1b C    19.4614  -15.3492
            5   O1a O    20.1527  -16.7129
            6   C1y C    17.2871  -17.9383
            7   O1a O    19.6563  -17.9383
            8   C1x C    16.1056  -15.8897
            9   O1a O    20.9571  -15.5440
            10  C1y C    16.1056  -17.2533
            11  O1a O    17.6326  -19.2517
            12  O1a O    15.1315  -18.2211
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     4   9 1
            9     6  10 1
            10    6  11 1 #Down
            11   10  12 1 #Down
            12    8  10 1


entry: C05009
name: --- - Heme-thiolate(P-450)
formula: C40H43FeN4O6S
kcf:
ATOM        52
            1   Z   Fe   -0.6000    0.1241
            2   N1y N    -1.5586   -0.0034
            3   N4y N    -0.5552    1.0379
            4   N1y N    -0.6586   -1.0793
            5   N1y N     0.3345   -0.0552
            6   S2a S     0.5414    1.0207
            7   C2y C    -2.0241    0.5828
            8   C2y C    -2.1000   -0.6276
            9   C8y C     0.0655    1.4621
            10  C8y C    -1.1517    1.4966
            11  C2y C    -1.2828   -1.5000
            12  C5x C    -0.0655   -1.5414
            13  C2y C     0.9414    0.4172
            14  C2x C     0.6897   -0.7138
            15  C1b C     1.2690    1.2138
            16  C2b C    -1.7690    1.2862
            17  C2y C    -2.6897    0.2690
            18  C2b C    -2.0724   -1.2000
            19  C2y C    -2.5966   -0.4586
            20  C2b C     0.8552    1.1655
            21  C8y C    -0.1483    2.1828
            22  C8y C    -0.9000    2.2034
            23  C2y C    -1.0759   -2.2241
            24  C2y C    -0.3241   -2.2483
            25  O5x O     0.5517   -1.3379
            26  C2y C     1.5793   -0.0138
            27  C2y C     1.4828   -0.6276
            28  C1c C     1.9172    1.5828
            29  C2b C    -3.2241    0.8034
            30  C1a C    -3.3241   -0.6517
            31  C2b C     0.2207    2.8345
            32  C1a C    -1.2793    2.8586
            33  O7x O    -1.4724   -2.8586
            34  C1x C     0.0310   -2.9138
            35  C1a C     1.7724    0.6690
            36  C1b C     1.9035   -1.5000
            37  C1b C     2.1103    2.3069
            38  C5a C     2.2966    0.9345
            39  C2a C    -3.2241    1.5552
            40  C2a C     0.9414    3.0276
            41  C7x C    -1.1207   -3.5241
            42  C1x C    -0.3690   -3.5517
            43  C1b C     1.4966   -2.0448
            44  C5a C     2.8310    2.5035
            45  C1a C     2.2966    0.1828
            46  O5a O     2.9414    1.3138
            47  O7x O    -1.6586   -4.0517
            48  C5a C     0.8172   -1.9621
            49  C1a C     3.3586    1.9759
            50  O5a O     2.8310    3.2552
            51  C1a C     1.0103   -1.2379
            52  O5a O     0.1690   -2.3345
BOND        59
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     1   6 1
            6     2   7 1
            7     2   8 2
            8     3   9 1
            9     3  10 1
            10    4  11 1
            11    4  12 1
            12    5  13 1
            13    5  14 2
            14    6  15 1
            15    7  16 2
            16    7  17 1
            17    8  18 1
            18    8  19 1
            19    9  20 1
            20    9  21 2
            21   10  22 2
            22   11  23 1
            23   12  24 1
            24   12  25 2
            25   13  26 1
            26   14  27 1
            27   15  28 1
            28   17  29 1
            29   19  30 1
            30   21  31 1
            31   22  32 1
            32   23  33 1
            33   24  34 1
            34   26  35 1
            35   27  36 1
            36   28  37 1 #Down
            37   28  38 1
            38   29  39 2
            39   31  40 2
            40   33  41 1
            41   34  42 1
            42   36  43 1
            43   37  44 1
            44   38  45 1
            45   38  46 2
            46   41  47 2
            47   43  48 1
            48   44  49 1
            49   44  50 2
            50   48  51 1
            51   48  52 2
            52   10  16 1
            53   11  18 2
            54   13  20 2
            55   17  19 2
            56   21  22 1
            57   23  24 2
            58   26  27 2
            59   41  42 1


entry: C05010
name: --- - His-Leu
formula: C12H20N4O3
kcf:
ATOM        19
            1   C8y C    -1.9379    0.2034
            2   C1b C    -1.3414    0.6379
            3   C8x C    -1.9379   -0.5448
            4   N4x N    -2.6483    0.4241
            5   C1c C    -0.7345    0.2241
            6   N5x N    -2.6483   -0.7862
            7   C8x C    -3.0862   -0.1966
            8   C5a C    -0.0310    0.4724
            9   N1a N    -0.7414   -0.5690
            10  N1b N     0.5172   -0.0552
            11  O5a O    -0.0310    1.2034
            12  C1c C     1.5103   -0.3276
            13  C1b C     2.1379    0.0276
            14  C6a C     1.5138   -1.0862
            15  C1c C     2.1448    0.8034
            16  O6a O     0.8690   -1.4655
            17  O6a O     2.1655   -1.4483
            18  C1a C     2.7448    1.2448
            19  C1a C     1.5345    1.2414
BOND        19
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     8  10 1
            10    8  11 2
            11   10  12 1
            12   12  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   14  17 2
            17   15  18 1
            18   15  19 1
            19    6   7 2


entry: C05011
name: --- - Hydroxytamoxifen
formula: C26H29NO2
kcf:
ATOM        29
            1   C2c C     0.6517   -0.7138
            2   C2c C     1.3000   -0.3379
            3   C8y C     0.0034   -0.3414
            4   C8y C     0.6552   -1.4621
            5   C8y C     1.3000    0.4138
            6   C1b C     1.9517   -0.7103
            7   C8x C    -0.6552   -0.7241
            8   C8x C     0.0034    0.4172
            9   C8x C     0.0034   -1.8414
            10  C8x C     1.3000   -1.8345
            11  C8x C     1.9483    0.7897
            12  C8x C     0.6552    0.7862
            13  C1a C     1.9517   -1.4621
            14  C8x C    -1.3035   -0.3414
            15  C8x C    -0.6552    0.7931
            16  C8x C     0.0000   -2.5897
            17  C8x C     1.3069   -2.5862
            18  C8x C     1.9517    1.5414
            19  C8x C     0.6483    1.5345
            20  C8y C    -1.3035    0.4172
            21  C8y C     0.6552   -2.9621
            22  C8x C     1.2966    1.9103
            23  O2a O    -1.9552    0.7931
            24  O1a O     0.6621   -3.7138
            25  C1b C    -1.9552    1.5448
            26  C1b C    -2.6034    1.9172
            27  N1c N    -2.6034    2.6690
            28  C1a C    -3.2552    3.0448
            29  C1a C    -1.9552    3.0448
BOND        31
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 2
            12    6  13 1
            13    7  14 2
            14    8  15 1
            15    9  16 2
            16   10  17 1
            17   11  18 2
            18   12  19 1
            19   14  20 1
            20   16  21 1
            21   18  22 1
            22   20  23 1
            23   21  24 1
            24   23  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   27  29 1
            29   15  20 2
            30   17  21 2
            31   19  22 2


entry: C05016
name: --- - L-Glutamate methylester
formula: C6H11NO4
kcf:
ATOM        11
            1   C1c C     0.2621   -0.3448
            2   C1b C    -0.3586    0.0724
            3   C7a C     0.9586   -0.0966
            4   N1a N     0.2517   -1.2034
            5   C1b C    -1.0586   -0.1793
            6   O7a O     1.5690   -0.5276
            7   O7a O     0.9586    0.6414
            8   C6a C    -1.5276    0.4034
            9   C1a C     2.4724   -0.1552
            10  O6a O    -2.2586    0.2759
            11  O6a O    -1.2690    1.1103
BOND        10
            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    8  11 2


entry: C05021
name: --- - N-Acetyl-beta-D-galactosamine
formula: C8H15NO6
kcf:
ATOM        15
            1   C1y C     0.3586    0.0276
            2   C1y C    -0.3379   -0.3759
            3   C1y C     0.3586    0.8276
            4   N1b N     0.9724   -0.5759
            5   C1y C    -1.0241    0.0276
            6   O1a O    -0.3345   -1.1724
            7   O2x O    -0.3379    1.2310
            8   O1a O     1.0552    1.2310
            9   C5a C     1.7621   -1.0103
            10  C1y C    -1.0241    0.8276
            11  O1a O    -1.7138   -0.3759
            12  C1a C     2.5345   -0.6103
            13  O5a O     1.7690   -1.9862
            14  C1b C    -1.7138    1.2310
            15  O1a O    -2.3241    0.7069
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    9  12 1
            12    9  13 2
            13   10  14 1 #Up
            14   14  15 1
            15    7  10 1


entry: C05026
name: --- - N3-Metyladenine
formula: C6H9N5
kcf:
ATOM        11
            1   C8y C     0.1793    0.4483
            2   C8y C     0.1793   -0.3069
            3   C1y C    -0.4793    0.8241
            4   N5x N     1.4931    0.4483
            5   N1y N    -0.4793   -0.6931
            6   N4x N     0.8345   -0.6897
            7   N2x N    -1.1276    0.4483
            8   N1a N    -0.4793    1.5759
            9   C8x C     1.4931   -0.3069
            10  C2x C    -1.1276   -0.3069
            11  C1a C    -0.4793   -1.4414
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     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    6   9 1
            12    7  10 2


entry: C05028
name: --- - Norethindrone - 19-Norethisterone - 19-Nor-17alpha-ethynyl-17beta-hydroxy-4-androsten-3-one
formula: C20H26O2
kcf:
ATOM        22
            1   C1y C    26.8452  -17.3412
            2   C1z C    26.8512  -15.9656
            3   C1y C    25.6547  -18.0321
            4   C1x C    29.2262  -17.3473
            5   C1z C    28.0417  -15.2747
            6   C1x C    25.6484  -15.2810
            7   C1a C    26.8019  -14.4420
            8   C1y C    24.4702  -17.3536
            9   C1x C    25.5970  -19.4015
            10  C1x C    29.2324  -15.9718
            11  C3b C    29.1954  -14.5962
            12  O1a O    28.0357  -13.5161
            13  C1x C    24.5279  -15.9779
            14  C1y C    23.2921  -18.0384
            15  C1x C    24.4826  -20.0800
            16  C3a C    30.3488  -13.9116
            17  C2y C    23.2921  -19.3954
            18  C1x C    22.1200  -17.3720
            19  C2x C    22.1200  -20.0800
            20  C1x C    20.9542  -18.0384
            21  C5x C    20.9542  -19.3954
            22  O5x O    19.7884  -20.0616
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1 #Down
            11    5  12 1 #Up
            12    6  13 1
            13    8  14 1
            14    9  15 1
            15   11  16 3
            16   14  17 1
            17   14  18 1
            18   17  19 2
            19   18  20 1
            20   19  21 1
            21   21  22 2
            22    5  10 1
            23    8  13 1
            24   15  17 1
            25   20  21 1


entry: C05029
name: --- - Nucleoside monophosphate
formula: C5H10O7PR
kcf:
ATOM        14
            1   P1b P    -1.8414    0.0724
            2   O2b O    -1.0276    0.0690
            3   O1c O    -2.6517    0.0724
            4   O1c O    -1.8379    0.8862
            5   O3b O    -1.8448   -0.7345
            6   C1b C    -0.4241    0.6069
            7   C1y C     0.3483    0.3517
            8   C1y C     0.5931   -0.4241
            9   O2x O     0.9966    0.8276
            10  C1y C     1.4103   -0.4241
            11  O1a O     0.1103   -1.0793
            12  C1y C     1.6586    0.3517
            13  O1a O     2.0828   -1.1931
            14  R   R     2.4276    0.6103
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     7   6 1 #Up
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1 #Down
            11    9  12 1
            12   10  13 1 #Down
            13   12  14 1 #Up
            14   10  12 1


entry: C05031
name: --- - O6-Methyl-2'-deoxyguanosine
formula: C11H15N5O4
kcf:
ATOM        20
            1   N4y N     1.5517    0.2414
            2   C8y C     0.2414    0.2414
            3   C1y C     1.1310   -1.1862
            4   C8x C     1.5517    1.0000
            5   C8y C     0.2414    1.0000
            6   N5x N    -0.4172   -0.1414
            7   O2x O     0.5138   -0.7379
            8   C1x C     0.9138   -1.8897
            9   N5x N     0.8966    1.3828
            10  C8y C    -0.4172    1.3759
            11  C8y C    -1.0655    0.2414
            12  C1y C    -0.0828   -1.1724
            13  C1y C     0.1517   -1.8897
            14  N5x N    -1.0655    1.0000
            15  O2a O    -0.4207    2.1276
            16  N1a N    -1.7172   -0.1276
            17  C1b C    -0.6172   -0.6414
            18  O1a O    -0.2793   -2.5000
            19  C1a C     0.2276    2.5035
            20  O1a O    -1.3414   -0.8345
BOND        22
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13   10  14 2
            14   10  15 1
            15   11  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   15  19 1
            19   17  20 1
            20    5   9 1
            21   11  14 1
            22   12  13 1


entry: C05034
name: --- - Peptide(-Arg)
formula: C8H16N5O3R(C2H2NOR)n
kcf:
ATOM        22
            1   C1c C     2.1172   -0.4517
            2   N1b N     1.4379   -0.9690
            3   C1b C     2.1000    0.3690
            4   C6a C     2.7862   -0.9172
            5   C5a C    -0.0241   -0.4414
            6   C1b C     1.4276    0.8379
            7   O6a O     2.7862   -1.7379
            8   O6a O     3.5448   -0.4724
            9   C1c C    -0.7379   -0.8517
            10  O5a O    -0.0276    0.3793
            11  C1b C     1.6414    1.6241
            12  N1b N    -1.6724   -0.5621
            13  R   R    -0.7379   -1.6724
            14  N1b N     1.0655    2.2000
            15  C5a C    -2.7690   -0.9690
            16  C2c C     1.4241    2.9414
            17  C1c C    -3.4759   -0.5621
            18  O5a O    -2.7690   -1.7897
            19  N1a N     0.9862    3.6034
            20  N2a N     2.1379    2.9414
            21  N1a N    -4.1897   -0.9690
            22  R   R    -3.4759    0.2586
BOND        21
            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    9  13 1 #Down
            13   11  14 1
            14   12  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   16  20 2
            20   17  21 1
            21   17  22 1 #Up


entry: C05035
name: --- - Peptide(-Leu)
formula: C8H15N2O3R(C2H2NOR)n
kcf:
ATOM        19
            1   C1c C     1.7897    0.0034
            2   N1b N     1.0724   -0.4138
            3   C1b C     1.7862    0.8310
            4   C6a C     2.5000   -0.4103
            5   C5a C     0.0172    0.0000
            6   C1c C     2.5000    1.2448
            7   O6a O     2.5035   -1.2379
            8   O6a O     3.2172    0.0103
            9   C1c C    -0.6966   -0.4172
            10  O5a O     0.0172    0.8276
            11  C1a C     2.4966    2.0759
            12  C1a C     3.2207    0.8345
            13  N1b N    -1.4103   -0.0069
            14  R   R    -0.6931   -1.2483
            15  C5a C    -2.4207   -0.4207
            16  C1c C    -3.1310   -0.0103
            17  O5a O    -2.4172   -1.2517
            18  N1a N    -3.8483   -0.4276
            19  R   R    -3.1345    0.8207
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 1
            12    9  13 1
            13    9  14 1 #Down
            14   13  15 1
            15   15  16 1
            16   15  17 2
            17   16  18 1
            18   16  19 1 #Up


entry: C05036
name: --- - Peptide(-Lys)
formula: C8H16N3O3R(C2H2NOR)n
kcf:
ATOM        20
            1   C1c C     2.0103   -0.2138
            2   N1b N     1.2931   -0.6276
            3   C1b C     2.0103    0.6172
            4   C6a C     2.7207   -0.6276
            5   C5a C     0.2379   -0.2138
            6   C1b C     1.2897    1.0276
            7   O6a O     2.7207   -1.4586
            8   O6a O     3.4414   -0.2138
            9   C1c C    -0.4759   -0.6276
            10  O5a O     0.2379    0.6172
            11  C1b C     1.2897    1.8586
            12  N1b N    -1.1897   -0.2138
            13  R   R    -0.4759   -1.4586
            14  C1b C     0.5724    2.2759
            15  C5a C    -2.2000   -0.6276
            16  N1a N     0.5724    3.1034
            17  C1c C    -2.9138   -0.2138
            18  O5a O    -2.2000   -1.4586
            19  N1a N    -3.6276   -0.6276
            20  R   R    -2.9138    0.6172
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    9  12 1
            12    9  13 1 #Down
            13   11  14 1
            14   12  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 2
            18   17  19 1
            19   17  20 1 #Up


entry: C05037
name: --- - Peptide(-Phe)
formula: C13H15N3O4R2
kcf:
ATOM        22
            1   C8y C     1.6276    0.9483
            2   C1b C     0.9103    0.5276
            3   C8x C     2.3414    0.5310
            4   C8x C     1.6241    1.7759
            5   C1c C     0.9138   -0.3000
            6   C8x C     3.0586    0.9483
            7   C8x C     2.3379    2.1897
            8   N1b N     0.1966   -0.7138
            9   C6a C     1.6310   -0.7069
            10  C8x C     3.0552    1.7793
            11  C5a C    -0.5207   -0.3034
            12  O6a O     1.6310   -1.5379
            13  O6a O     2.3414   -0.2931
            14  C1c C    -1.2379   -0.7172
            15  O5a O    -0.5207    0.5241
            16  N1b N    -1.9517   -0.3069
            17  R   R    -1.2345   -1.5448
            18  C5a C    -2.6690   -0.7207
            19  C1c C    -3.3828   -0.3138
            20  O5a O    -2.6690   -1.5517
            21  N1a N    -4.1000   -0.7241
            22  R   R    -3.3828    0.5172
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     5   9 1
            9     6  10 2
            10    8  11 1
            11    9  12 1
            12    9  13 2
            13   11  14 1
            14   11  15 2
            15   14  16 1
            16   14  17 1 #Down
            17   16  18 1
            18   18  19 1
            19   18  20 2
            20   19  21 1
            21   19  22 1 #Up
            22    7  10 1


entry: C05038
name: --- - Peptide(-Trp)
formula: C15H16N4O4R2
kcf:
ATOM        25
            1   C8y C     0.9793    1.3483
            2   C8y C     1.2034    0.5897
            3   C8y C     0.1793    1.3517
            4   C8x C     1.4000    2.0172
            5   C1b C     1.9310    0.3172
            6   C8x C     0.5414    0.1552
            7   N4x N    -0.0793    0.6414
            8   C8x C    -0.1931    2.0517
            9   C8x C     0.9759    2.7483
            10  C1c C     1.9448   -0.6552
            11  C8x C     0.2172    2.7414
            12  N1b N     1.2345   -1.0724
            13  C6a C     2.5966   -1.0931
            14  C5a C    -0.1759   -0.5655
            15  O6a O     2.6034   -1.9586
            16  O6a O     3.2655   -0.7138
            17  C1c C    -0.8586   -0.9621
            18  O5a O    -0.1793    0.0966
            19  N1b N    -1.7621   -0.6828
            20  R   R    -0.8586   -1.7552
            21  C5a C    -2.4448   -1.0793
            22  C1c C    -3.1310   -0.6828
            23  O5a O    -2.4448   -1.8655
            24  N1a N    -3.8138   -1.0793
            25  R   R    -3.1310    0.1069
BOND        26
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    8  11 2
            11   10  12 1
            12   10  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   14  18 2
            18   17  19 1
            19   17  20 1 #Down
            20   19  21 1
            21   21  22 1
            22   21  23 2
            23   22  24 1
            24   22  25 1 #Up
            25    6   7 1
            26    9  11 1


entry: C05039
name: --- - Peptide(-Tyr)
formula: C11H13N2O4R(C2H2NOR)n
kcf:
ATOM        23
            1   C8y C     1.9172    0.9345
            2   C1b C     1.2000    0.5172
            3   C8x C     2.6276    0.5207
            4   C8x C     1.9103    1.7621
            5   C1c C     1.2000   -0.3103
            6   C8x C     3.3448    0.9414
            7   C8x C     2.6241    2.1759
            8   N1b N     0.4862   -0.7241
            9   C6a C     1.9172   -0.7172
            10  C8y C     3.3448    1.7690
            11  C5a C    -0.5655   -0.3172
            12  O6a O     1.9207   -1.5448
            13  O6a O     2.6310   -0.3034
            14  O1a O     4.0621    2.1828
            15  C1c C    -1.2828   -0.7241
            16  O5a O    -0.5655    0.5138
            17  N1b N    -2.0000   -0.3172
            18  R   R    -1.2793   -1.5586
            19  C5a C    -3.0035   -0.7310
            20  C1c C    -3.7207   -0.3241
            21  O5a O    -3.0000   -1.5586
            22  N1a N    -4.4345   -0.7379
            23  R   R    -3.7207    0.5069
BOND        23
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     5   9 1
            9     6  10 2
            10    8  11 1
            11    9  12 1
            12    9  13 2
            13   10  14 1
            14   11  15 1
            15   11  16 2
            16   15  17 1
            17   15  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   19  21 2
            21   20  22 1
            22   20  23 1 #Up
            23    7  10 1


entry: C05042
name: --- - Phosphinothricin - 2-Amino-4-(hydroxymethylphosphinyl)butanoic acid
formula: C5H12NO4P
kcf:
ATOM        11
            1   P1a P    -1.1241    0.1759
            2   C1b C    -0.3759    0.1759
            3   C1a C    -1.8759    0.1759
            4   O1c O    -1.1241   -0.5724
            5   O3b O    -1.1241    0.9276
            6   C1b C     0.0000   -0.4724
            7   C1c C     0.7517   -0.4724
            8   C6a C     1.1241    0.1759
            9   N1a N     1.1241   -1.1207
            10  O6a O     1.8759    0.1759
            11  O6a O     0.7483    0.8241
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 2


entry: C05052
name: --- - Ribulose
formula: C5H10O5
kcf:
ATOM        10
            1   C1c C    -0.2241   -0.0034
            2   C1c C    -0.2241   -0.7517
            3   C5a C    -0.2241    0.7483
            4   O1a O     0.4793    0.0103
            5   C1b C    -0.2241   -1.5035
            6   O1a O     0.5621   -0.7414
            7   C1b C    -0.2241    1.4966
            8   O5a O     0.5241    0.7483
            9   O1a O    -0.8724   -1.8759
            10  O1a O     0.4241    1.8724
BOND        9
            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 2
            8     5   9 1
            9     7  10 1


entry: C05056
name: --- - cis-2-Enoyl-CoA
formula: C24H37N7O17P3SR
kcf:
ATOM        53
            1   N4y N     0.8517    2.7379
            2   C1y C     0.5414    1.4345
            3   C8y C    -0.4586    2.7379
            4   C8x C     0.8552    3.4966
            5   C1y C     0.3138    0.7310
            6   O2x O    -0.0793    1.8828
            7   C8y C    -0.4586    3.4966
            8   N5x N    -1.1172    2.3552
            9   N5x N     0.1966    3.8793
            10  C1y C    -0.4517    0.7310
            11  O1a O     0.7552    0.1241
            12  C1y C    -0.6897    1.4448
            13  C8y C    -1.1172    3.8724
            14  C8x C    -1.7655    2.7379
            15  O2b O    -0.8345    0.1931
            16  C1b C    -1.3931    1.6655
            17  N5x N    -1.7655    3.4966
            18  N1a N    -1.1172    4.6207
            19  P1b P    -1.6345    0.1966
            20  O2b O    -2.4172    1.1828
            21  O1c O    -1.6241    0.8690
            22  O1c O    -2.3655    0.1793
            23  O3b O    -1.6379   -0.5552
            24  P1b P    -3.6138    1.1690
            25  O2c O    -3.6138   -0.4207
            26  O1c O    -3.6069    1.9276
            27  O3b O    -4.3690    1.1828
            28  P1b P    -3.6103   -1.9483
            29  O2b O    -2.8276   -1.9345
            30  O1c O    -3.6241   -2.8345
            31  O3b O    -4.3621   -1.9345
            32  C1b C    -2.1828   -1.5586
            33  C1d C    -1.5310   -1.9345
            34  C1c C    -0.8828   -1.5586
            35  C1a C    -1.5414   -2.6103
            36  C1a C    -1.5483   -1.1586
            37  C5a C    -0.2345   -1.9345
            38  O1a O    -0.8828   -0.8103
            39  N1b N     0.4172   -1.5586
            40  O5a O    -0.2345   -2.6828
            41  C1b C     1.0655   -1.9345
            42  C1b C     1.7138   -1.5586
            43  C5a C     2.3655   -1.9345
            44  N1b N     3.0138   -1.5586
            45  O5a O     2.3655   -2.6828
            46  C1b C     3.6621   -1.9345
            47  C1b C     4.3138   -1.5586
            48  S2a S     4.9621   -1.9345
            49  C5a C     5.6138   -1.5586
            50  C2b C     6.2621   -1.9345
            51  O5a O     5.6103   -0.8069
            52  C2b C     7.0414   -1.9483
            53  R   R     7.6724   -1.5621
BOND        55
            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    7   9 1
            54   10  12 1
            55   14  17 1


entry: C05057
name: --- - cis-3-Enoyl-CoA
formula: C25H39N7O17P3SR
kcf:
ATOM        54
            1   N4y N     0.6828    2.6862
            2   C1y C     0.3793    1.4207
            3   C8y C    -0.5931    2.6862
            4   C8x C     0.6828    3.4241
            5   O2x O    -0.2241    1.8586
            6   C1y C     0.1586    0.7379
            7   C8y C    -0.5931    3.4241
            8   N5x N    -1.2310    2.3138
            9   N5x N     0.0448    3.7931
            10  C1y C    -0.8172    1.4310
            11  C1y C    -0.5828    0.7379
            12  O1a O     0.5862    0.1483
            13  C8y C    -1.2310    3.7862
            14  C8x C    -1.8621    2.6862
            15  C1b C    -1.4966    1.6448
            16  O2b O    -0.9586    0.2138
            17  N5x N    -1.8621    3.4241
            18  N1a N    -1.2310    4.5138
            19  O2b O    -2.4931    1.1759
            20  P1b P    -1.7310    0.2207
            21  P1b P    -3.6552    1.1621
            22  O1c O    -1.7241    0.8724
            23  O1c O    -2.4448    0.2034
            24  O3b O    -1.7379   -0.5138
            25  O2c O    -3.6552   -0.3793
            26  O1c O    -3.6517    1.9000
            27  O3b O    -4.3862    1.1759
            28  P1b P    -3.6517   -1.8655
            29  O2b O    -2.8931   -1.8483
            30  O1c O    -3.6655   -2.7276
            31  O3b O    -4.3828   -1.8517
            32  C1b C    -2.2655   -1.4862
            33  C1d C    -1.6345   -1.8517
            34  C1c C    -1.0035   -1.4862
            35  C1a C    -1.6414   -2.5069
            36  C1a C    -1.6483   -1.0966
            37  C5a C    -0.3724   -1.8517
            38  O1a O    -1.0035   -0.7586
            39  N1b N     0.2586   -1.4862
            40  O5a O    -0.3724   -2.5793
            41  C1b C     0.8897   -1.8517
            42  C1b C     1.5207   -1.4862
            43  C5a C     2.1483   -1.8483
            44  N1b N     2.7793   -1.4862
            45  O5a O     2.1517   -2.5793
            46  C1b C     3.4103   -1.8483
            47  C1b C     4.0414   -1.4862
            48  S2a S     4.6724   -1.8483
            49  C5a C     5.3035   -1.4862
            50  C1b C     5.9345   -1.8483
            51  O5a O     5.3035   -0.7586
            52  C2b C     6.5655   -1.4828
            53  C2b C     7.2931   -1.4828
            54  R   R     7.8897   -1.8621
BOND        56
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 2
            53   53  54 1
            54    7   9 1
            55   10  11 1
            56   14  17 1


entry: C05058
name: --- - m-Aminophenol - 3-Aminophenol - 3-Hydroxyaniline
formula: C6H7NO
kcf:
ATOM        8
            1   C8x C     0.4931    0.2862
            2   C8y C     0.4931   -0.4724
            3   C8y C    -0.1655    0.6621
            4   C8x C    -0.1655   -0.8552
            5   N1a N     1.1414   -0.8448
            6   C8x C    -0.8138    0.2862
            7   O1a O    -0.1690    1.4103
            8   C8x C    -0.8138   -0.4724
BOND        8
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     4   8 2
            8     6   8 1


entry: C05060
name: --- - o-Benzosemiquinone
formula: C6H5O2
kcf:
ATOM        8
            1   C8y C    27.5840  -25.0209
            2   C8y C    26.3632  -24.3244
            3   C8x C    27.5840  -26.4273
            4   O0  O    28.7857  -24.3179 #-
            5   C8x C    25.1616  -25.0209
            6   O1a O    26.3632  -22.9310
            7   C8x C    26.3632  -27.1366
            8   C8x C    25.1616  -26.4273
BOND        8
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     5   8 2
            8     7   8 1


entry: C05065
name: --- - rRNA(N6-methyladenine)
formula: C16H23N5O10PR(C5H8O6PR)n
kcf:
ATOM        46
            1   N4y N     3.2276   -2.6103
            2   C8y C     2.5138   -2.3828
            3   C1y C     2.1552   -3.6103
            4   C8x C     3.6621   -2.0138
            5   C8y C     2.5138   -1.6379
            6   N5x N     1.8690   -2.7621
            7   O2x O     1.5517   -3.1759
            8   C1y C     1.9241   -4.3207
            9   N5x N     3.2276   -1.4069
            10  C8y C     1.8690   -1.2655
            11  C8x C     1.2241   -2.3828
            12  C1y C     0.9586   -3.6103
            13  C1y C     1.1862   -4.3207
            14  O1a O     2.2517   -5.0000
            15  N5x N     1.2241   -1.6379
            16  N1b N     1.8655   -0.5207
            17  C1b C     0.2517   -3.3793
            18  O1a O     0.7414   -4.9207
            19  C1a C     2.5035   -0.1517
            20  O2b O    -0.7759   -1.8931
            21  P1b P    -0.8379   -1.1035
            22  O2b O    -0.8345   -0.3621
            23  O1c O    -1.5724   -1.1035
            24  O3b O    -0.0931   -1.1035
            25  C1y C    -0.3897    0.2345
            26  C1y C    -0.6172    0.9414
            27  C1y C     0.3517    0.2345
            28  O2x O    -0.0241    1.3724
            29  C1b C    -1.3241    1.1759
            30  C1y C     0.5793    0.9414
            31  O1a O     0.5862   -0.4138
            32  O2b O    -2.4931    1.9069
            33  R   R     1.2828    1.1759
            34  P1b P    -2.4966    2.6483
            35  O2b O    -2.4931    3.3828
            36  O1c O    -3.2379    2.6517
            37  O3b O    -1.7586    2.6483
            38  C1y C    -2.0552    3.9828
            39  C1y C    -2.2828    4.6931
            40  C1y C    -1.3103    3.9828
            41  O2x O    -1.6862    5.1276
            42  C1b C    -2.9862    4.9276
            43  C1y C    -1.0862    4.6931
            44  O1a O    -1.1035    3.3862
            45  O1a O    -3.5379    4.4310
            46  R   R    -0.3793    4.9276
BOND        50
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   16  19 1
            19   17  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 1
            23   21  24 2
            24   25  22 1 #Down
            25   25  26 1
            26   25  27 1
            27   26  28 1
            28   26  29 1 #Up
            29   27  30 1
            30   27  31 1 #Down
            31   29  32 1
            32   30  33 1 #Up
            33   32  34 1
            34   34  35 1
            35   34  36 1
            36   34  37 2
            37   38  35 1 #Down
            38   38  39 1
            39   38  40 1
            40   39  41 1
            41   39  42 1 #Up
            42   40  43 1
            43   40  44 1 #Down
            44   42  45 1
            45   43  46 1 #Up
            46    5   9 1
            47   11  15 1
            48   12  13 1
            49   28  30 1
            50   41  43 1


entry: C05067
name: --- - trans-3-Enoyl-CoA
formula: C25H39N7O17P3SR
kcf:
ATOM        54
            1   N4y N     0.6862    2.7000
            2   C1y C     0.3828    1.4276
            3   C8y C    -0.5931    2.7000
            4   C8x C     0.6897    3.4414
            5   O2x O    -0.2207    1.8655
            6   C1y C     0.1621    0.7414
            7   C8y C    -0.5931    3.4414
            8   N5x N    -1.2345    2.3241
            9   N5x N     0.0483    3.8103
            10  C1y C    -0.8172    1.4379
            11  C1y C    -0.5862    0.7414
            12  O1a O     0.5931    0.1483
            13  C8y C    -1.2345    3.8069
            14  C8x C    -1.8690    2.7000
            15  C1b C    -1.5035    1.6552
            16  O2b O    -0.9621    0.2172
            17  N5x N    -1.8690    3.4414
            18  N1a N    -1.2379    4.5379
            19  O2b O    -2.5035    1.1793
            20  P1b P    -1.7379    0.2207
            21  P1b P    -3.6724    1.1690
            22  O1c O    -1.6828    0.9172
            23  O1c O    -2.4552    0.2034
            24  O3b O    -1.7448   -0.5138
            25  O2c O    -3.6724   -0.3828
            26  O1c O    -3.6655    1.9069
            27  O3b O    -4.4069    1.1793
            28  P1b P    -3.6690   -1.8759
            29  O2b O    -2.9069   -1.8586
            30  O1c O    -3.6828   -2.7414
            31  O3b O    -4.4034   -1.8621
            32  C1b C    -2.2759   -1.4931
            33  C1d C    -1.6414   -1.8621
            34  C1c C    -1.0069   -1.4931
            35  C1a C    -1.6276   -2.5414
            36  C1a C    -1.6552   -1.1035
            37  C5a C    -0.3724   -1.8586
            38  O1a O    -1.0069   -0.7621
            39  N1b N     0.2621   -1.4931
            40  O5a O    -0.3724   -2.5931
            41  C1b C     0.8931   -1.8586
            42  C1b C     1.5276   -1.4931
            43  C5a C     2.1621   -1.8586
            44  N1b N     2.7966   -1.4931
            45  O5a O     2.1621   -2.5931
            46  C1b C     3.4310   -1.8586
            47  C1b C     4.0655   -1.4931
            48  S2a S     4.6966   -1.8586
            49  C5a C     5.3310   -1.4931
            50  C1b C     5.9655   -1.8586
            51  O5a O     5.3310   -0.7621
            52  C2b C     6.6000   -1.4931
            53  C2b C     7.2345   -1.8586
            54  R   R     7.8690   -1.4931
BOND        56
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 2
            53   53  54 1
            54    7   9 1
            55   10  11 1
            56   14  17 1


entry: C05071
name: --- - Chlorsulfuron
formula: C12H12ClN5O4S
kcf:
ATOM        23
            1   C8y C    -2.3517   -0.2034
            2   S4a S    -1.6414   -0.1931
            3   C8y C    -2.7138    0.4586
            4   C8x C    -2.7345   -0.8552
            5   N1b N    -0.8517   -0.2034
            6   O3c O    -1.6448   -0.9966
            7   O3c O    -1.6448    0.6241
            8   C8x C    -3.4759    0.4621
            9   X   Cl   -2.3310    1.1035
            10  C8x C    -3.4862   -0.8483
            11  C5a C     0.1414    0.2172
            12  C8x C    -3.8621   -0.1897
            13  N1b N     0.9862   -0.1690
            14  O5a O     0.1379    0.9655
            15  C8y C     1.7379   -0.1690
            16  N5x N     2.1138    0.4897
            17  N5x N     2.1241   -0.8207
            18  C8y C     2.8759    0.4966
            19  C8y C     2.8724   -0.8345
            20  N5x N     3.2483   -0.1586
            21  O2a O     3.2517    1.1483
            22  C1a C     3.2483   -1.4828
            23  C1a C     4.0000    1.1483
BOND        24
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     2   7 2
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    5  11 1
            11    8  12 2
            12   11  13 1
            13   11  14 2
            14   13  15 1
            15   15  16 2
            16   15  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   18  21 1
            21   19  22 1
            22   21  23 1
            23   10  12 1
            24   19  20 1


entry: C05073
name: --- - Coumermycin A1 - Coumermycin
formula: C55H59N5O20
kcf:
ATOM        80
            1   C8y C    41.7200  -30.3800
            2   C8y C    41.7200  -31.7800
            3   C8x C    42.9100  -32.4800
            4   C8x C    44.1700  -31.7800
            5   C8y C    44.1700  -30.3800
            6   C8y C    42.9100  -29.6800
            7   O7x O    40.5300  -29.6800
            8   C8y C    39.2700  -30.3800
            9   C8y C    39.2700  -31.7800
            10  C8y C    40.5300  -32.4800
            11  O1a O    40.5300  -33.8800
            12  O7x O    38.0800  -29.6800
            13  C1a C    42.9100  -28.2800
            14  O2a O    45.3600  -29.6800
            15  N1b N    38.0800  -32.4800
            16  C5a C    36.8900  -31.7800
            17  C8y C    35.7000  -32.4800
            18  O5a O    36.8900  -30.3800
            19  C8y C    34.5800  -31.6400
            20  C8y C    33.3900  -32.4800
            21  C8x C    33.8100  -33.8100
            22  N4x N    35.2100  -33.8100
            23  C1a C    34.5800  -30.2400
            24  C5a C    32.2000  -31.7800
            25  N1b N    31.0100  -32.4800
            26  C8y C    29.7500  -31.7800
            27  C8y C    28.5600  -32.4800
            28  O5a O    32.2000  -30.3800
            29  C8y C    29.7500  -30.3800
            30  O7x O    28.5600  -29.6800
            31  C8y C    27.3700  -30.3800
            32  C8y C    27.3700  -31.7800
            33  O7x O    30.9400  -29.6800
            34  O1a O    28.5600  -33.8800
            35  C8y C    26.1100  -29.6800
            36  C8y C    24.9200  -30.3800
            37  C8x C    24.9200  -31.7800
            38  C8x C    26.1100  -32.4800
            39  C1a C    26.1100  -28.2800
            40  O2a O    23.7300  -29.6800
            41  C1y C    23.7300  -27.3000
            42  C1y C    24.9424  -26.6000
            43  C1y C    24.9424  -25.2000
            44  C1y C    23.7300  -24.5000
            45  C1z C    22.5176  -25.2000
            46  O2x O    22.5176  -26.6000
            47  O2a O    23.7300  -23.1000
            48  C1a C    21.3221  -24.5096
            49  C1a C    21.3051  -25.9000
            50  C1a C    22.5176  -22.4000
            51  C1y C    45.3600  -27.2300
            52  O2x O    46.5724  -26.6000
            53  C1z C    46.5724  -25.2000
            54  C1y C    45.3600  -24.5000
            55  C1y C    44.1476  -25.2000
            56  C1y C    44.1476  -26.6000
            57  C1a C    47.7679  -24.5096
            58  C1a C    47.7680  -25.8903
            59  O2a O    45.3600  -23.1000
            60  C1a C    46.5724  -22.4000
            61  O1a O    26.1549  -27.3000
            62  O7a O    27.7873  -26.6000
            63  C7a C    27.7873  -25.2000
            64  O7a O    26.3649  -24.5000
            65  O7a O    42.7252  -24.5000
            66  C7a C    41.3027  -25.2000
            67  O7a O    41.3027  -26.6000
            68  O1a O    42.9352  -27.3000
            69  C8y C    29.0018  -24.4988
            70  C8y C    40.0882  -24.4988
            71  C8x C    29.0018  -23.0988
            72  C8x C    40.0882  -23.0988
            73  N4x N    30.3333  -24.9315
            74  C8y C    31.1562  -23.7988
            75  C8x C    30.3333  -22.6662
            76  C8x C    38.7568  -22.6662
            77  C8y C    37.9339  -23.7988
            78  N4x N    38.7568  -24.9314
            79  C1a C    32.5500  -23.7988
            80  C1a C    36.5400  -23.7988
BOND        88
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12   10  11 1
            13    8  12 2
            14    6  13 1
            15    5  14 1
            16    9  15 1
            17   15  16 1
            18   16  17 1
            19   16  18 2
            20   17  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   17  22 1
            25   19  23 1
            26   20  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 2
            30   24  28 2
            31   26  29 1
            32   29  30 1
            33   30  31 1
            34   31  32 1
            35   27  32 1
            36   29  33 2
            37   27  34 1
            38   31  35 2
            39   35  36 1
            40   36  37 2
            41   37  38 1
            42   32  38 2
            43   35  39 1
            44   36  40 1
            45   41  40 1 #Down
            46   41  42 1
            47   42  43 1
            48   43  44 1
            49   44  45 1
            50   45  46 1
            51   41  46 1
            52   44  47 1 #Down
            53   45  48 1
            54   45  49 1
            55   47  50 1
            56   51  14 1 #Down
            57   51  52 1
            58   52  53 1
            59   53  54 1
            60   54  55 1
            61   55  56 1
            62   51  56 1
            63   53  57 1
            64   53  58 1
            65   54  59 1 #Down
            66   59  60 1
            67   42  61 1 #Up
            68   62  63 2
            69   63  64 1
            70   43  64 1 #Up
            71   55  65 1 #Up
            72   65  66 1
            73   66  67 2
            74   56  68 1 #Up
            75   63  69 1
            76   66  70 1
            77   69  71 2
            78   70  72 2
            79   69  73 1
            80   73  74 1
            81   74  75 2
            82   71  75 1
            83   72  76 1
            84   76  77 2
            85   77  78 1
            86   70  78 1
            87   74  79 1
            88   77  80 1


entry: C05076
name: --- - Imazaquin
formula: C17H17N3O3
kcf:
ATOM        23
            1   C8y C    -0.3897   -0.1172
            2   C2y C     0.2621   -0.4897
            3   C8y C    -0.3931    0.6517
            4   N5x N    -1.0517   -0.4931
            5   N2x N     0.8276   -0.1621
            6   N1x N     0.2621   -1.1448
            7   C8x C    -1.0552    1.0310
            8   C6a C     0.2552    1.0276
            9   C8y C    -1.7138   -0.1138
            10  C1z C     1.3931   -0.4897
            11  C5x C     1.3931   -1.1448
            12  C8y C    -1.7138    0.6448
            13  O6a O     0.9034    0.6552
            14  O6a O     0.2483    1.7793
            15  C8x C    -2.3724   -0.4966
            16  C1c C     2.2310   -0.4966
            17  C1a C     1.7828    0.4655
            18  O5x O     1.9241   -1.6759
            19  C8x C    -2.3724    1.0207
            20  C8x C    -3.0207   -0.1138
            21  C1a C     2.7655   -1.0621
            22  C1a C     2.8586    0.0793
            23  C8x C    -3.0207    0.6448
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 1
            15   10  16 1
            16   10  17 1
            17   11  18 2
            18   12  19 1
            19   15  20 2
            20   16  21 1
            21   16  22 1
            22   19  23 2
            23    9  12 2
            24   10  11 1
            25   20  23 1


entry: C05079
name: --- - Nalidixic acid
formula: C12H12N2O3
kcf:
ATOM        17
            1   C8y C    21.5285  -16.5510
            2   C8y C    21.5285  -15.1505
            3   N4y N    22.7563  -17.2608
            4   N5x N    20.3072  -17.2671
            5   C8y C    22.7436  -14.4343
            6   C8x C    20.3072  -14.4536
            7   C8x C    23.9373  -16.5575
            8   C1b C    22.7499  -18.6483
            9   C8y C    19.0986  -16.5510
            10  C8y C    23.9713  -15.1376
            11  O5x O    22.7370  -13.0403
            12  C8x C    19.0986  -15.1505
            13  C1a C    21.5478  -19.3454
            14  C1a C    17.8901  -17.2416
            15  C6a C    25.1734  -14.4407
            16  O6a O    26.3821  -15.1313
            17  O6a O    25.2306  -13.0468
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     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    8  13 1
            13    9  14 1
            14   10  15 1
            15   15  16 1
            16   15  17 2
            17    7  10 2
            18    9  12 1


entry: C05080
name: --- - Novobiocin
formula: C31H36N2O11
kcf:
ATOM        44
            1   C8y C    24.9654  -13.9379
            2   C8y C    24.9654  -15.3326
            3   C8y C    23.7608  -13.2468
            4   O7x O    26.1763  -13.2278
            5   C8y C    26.1827  -16.0300
            6   C8x C    23.7608  -16.0363
            7   C8y C    22.5626  -13.9379
            8   C1a C    23.7545  -11.8710
            9   C8y C    27.4636  -13.9252
            10  C8y C    27.4063  -15.3389
            11  O1a O    26.1827  -17.4121
            12  C8x C    22.5626  -15.3326
            13  O2a O    21.3706  -13.2532
            14  O7x O    28.5855  -13.2341
            15  N1b N    29.0167  -15.9412
            16  C1y C    20.1789  -13.9441
            17  C5a C    30.2149  -15.2503
            18  C1y C    20.1789  -15.3389
            19  O2x O    18.9678  -13.2532
            20  C8y C    31.4068  -15.9412
            21  O5a O    30.2149  -13.8745
            22  C1y C    18.9678  -16.0427
            23  O1a O    21.3771  -16.0237
            24  C1z C    17.7760  -13.9441
            25  C8x C    31.4131  -17.3232
            26  C8x C    32.5923  -15.2565
            27  C1y C    17.7760  -15.3389
            28  O7a O    18.9678  -17.4247
            29  C1a C    16.9518  -12.5113
            30  C1a C    16.3495  -14.2231
            31  C8y C    32.5986  -18.0144
            32  C8x C    33.7905  -15.9349
            33  O2a O    16.5777  -16.0237
            34  C7a C    17.7696  -18.1094
            35  C8y C    33.7970  -17.3170
            36  C1b C    32.5986  -19.3964
            37  C1a C    15.1702  -16.0300
            38  N1a N    17.7634  -19.4852
            39  O7a O    16.5777  -17.4185
            40  O1a O    34.9887  -18.0017
            41  C2b C    33.7970  -20.0875
            42  C2c C    33.7970  -21.4633
            43  C1a C    34.9887  -22.1543
            44  C1a C    32.5986  -22.1543
BOND        47
            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 2
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    9  14 2
            14   10  15 1
            15   16  13 1 #Up
            16   15  17 1
            17   16  18 1
            18   16  19 1
            19   17  20 1
            20   17  21 2
            21   18  22 1
            22   18  23 1 #Down
            23   19  24 1
            24   20  25 1
            25   20  26 2
            26   22  27 1
            27   22  28 1 #Down
            28   24  29 1
            29   24  30 1
            30   25  31 2
            31   26  32 1
            32   27  33 1 #Up
            33   28  34 1
            34   31  35 1
            35   31  36 1
            36   33  37 1
            37   34  38 1
            38   34  39 2
            39   35  40 1
            40   36  41 1
            41   41  42 2
            42   42  43 1
            43   42  44 1
            44    7  12 1
            45    9  10 1
            46   24  27 1
            47   32  35 2


entry: C05086
name: --- - Cyclosporin A - Ciclosporin - Cyclosporine
formula: C62H111N11O12
kcf:
ATOM        85
            1   C1y C    28.1636  -13.0743
            2   N1y N    27.0718  -13.7058
            3   C5x C    29.2552  -13.7058
            4   C1c C    28.1636  -11.8170
            5   C5x C    25.9801  -13.0743
            6   C1a C    27.0718  -14.9631
            7   N1x N    30.3469  -13.0743
            8   O5x O    29.2552  -14.9631
            9   C1c C    29.2552  -11.1853
            10  O1a O    27.0718  -11.1853
            11  C1y C    24.8884  -13.7058
            12  O5x O    25.9801  -11.8170
            13  C1y C    31.4386  -13.7058
            14  C1a C    30.3469  -11.8170
            15  N1y N    23.7969  -13.0743
            16  C1c C    24.9524  -15.3994
            17  C5x C    32.5303  -13.0743
            18  C1b C    31.4386  -14.9631
            19  C5x C    22.7052  -13.7058
            20  C1a C    23.7969  -11.8170
            21  C1a C    23.8607  -16.0311
            22  C1a C    26.0440  -16.0311
            23  N1y N    33.6219  -13.7058
            24  O5x O    32.5303  -11.8170
            25  C1y C    21.6136  -13.0743
            26  O5x O    22.7052  -14.9631
            27  C1x C    33.6219  -14.9631
            28  C1a C    34.7137  -13.0743
            29  N1y N    20.5219  -13.7058
            30  C1b C    21.6136  -11.8170
            31  C5x C    34.7137  -15.5949
            32  C5x C    20.5219  -17.2432
            33  C1a C    19.2584  -13.7058
            34  C1c C    20.5219  -11.1853
            35  N1y N    34.7075  -17.3553
            36  O5x O    35.8054  -14.9631
            37  C1y C    19.4302  -19.0650
            38  C1a C    20.5219   -9.9220
            39  C1a C    19.4302  -11.8170
            40  C1y C    34.7137  -20.3222
            41  C1a C    35.9525  -17.3577
            42  N1y N    19.4302  -20.3222
            43  C1b C    18.3385  -18.4332
            44  C5x C    33.6219  -20.9540
            45  C1b C    35.8054  -20.9540
            46  C5x C    20.5219  -20.9540
            47  C1a C    18.3385  -20.9540
            48  C1c C    17.2468  -19.0650
            49  N1x N    32.5303  -20.3222
            50  O5x O    33.6219  -22.2113
            51  C1c C    36.8971  -20.3222
            52  C1y C    21.6136  -20.3222
            53  O5x O    20.5219  -22.2113
            54  C1a C    16.1552  -18.4332
            55  C1y C    31.4386  -20.9540
            56  C1a C    37.9888  -20.9540
            57  C1a C    36.8971  -19.0650
            58  N1x N    22.7052  -20.9540
            59  C1a C    21.6136  -19.1350
            60  C5x C    30.3469  -20.3222
            61  C1c C    31.4631  -22.5913
            62  C5x C    23.7969  -20.3222
            63  N1y N    29.2552  -20.9540
            64  O5x O    30.3469  -19.0650
            65  C1a C    30.2978  -23.5543
            66  C1a C    32.5731  -23.4562
            67  C1y C    24.8884  -20.9540
            68  O5x O    23.7969  -19.0650
            69  C1y C    28.1636  -20.3222
            70  C1a C    29.2552  -22.2113
            71  N1x N    25.9801  -20.3222
            72  C1a C    24.8884  -22.2113
            73  C5x C    27.0718  -20.9540
            74  C1b C    28.1636  -17.9639
            75  O5x O    27.0718  -22.2113
            76  C1c C    29.2552  -17.3321
            77  C1a C    29.2492  -16.0688
            78  C1a C    30.3469  -17.9578
            79  C1a C    32.6521  -15.6629
            80  C1a C    17.2463  -20.4398
            81  O5x O    21.7154  -17.9320
            82  C1b C    29.2552   -9.8000
            83  C2b C    30.4713   -9.0980
            84  C2b C    31.6685   -9.7894
            85  C1a C    32.8550   -9.1044
BOND        85
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    7  13 1
            13    9  14 1
            14   11  15 1
            15   11  16 1
            16   13  17 1
            17   13  18 1
            18   15  19 1
            19   15  20 1
            20   16  21 1
            21   16  22 1
            22   17  23 1
            23   17  24 2
            24   19  25 1
            25   19  26 2
            26   23  27 1
            27   23  28 1
            28   25  29 1
            29   25  30 1
            30   27  31 1
            31   29  32 1
            32   29  33 1
            33   30  34 1
            34   31  35 1
            35   31  36 2
            36   34  38 1
            37   34  39 1
            38   35  40 1
            39   35  41 1
            40   37  42 1
            41   37  43 1
            42   40  44 1
            43   40  45 1
            44   42  46 1
            45   42  47 1
            46   43  48 1
            47   44  49 1
            48   44  50 2
            49   45  51 1
            50   46  52 1
            51   46  53 2
            52   48  54 1
            53   49  55 1
            54   51  56 1
            55   51  57 1
            56   52  58 1
            57   52  59 1
            58   55  60 1
            59   55  61 1
            60   58  62 1
            61   60  63 1
            62   60  64 2
            63   61  65 1
            64   61  66 1
            65   62  67 1
            66   62  68 2
            67   63  69 1
            68   63  70 1
            69   67  71 1
            70   67  72 1
            71   69  73 1
            72   69  74 1
            73   73  75 2
            74   74  76 1
            75   76  77 1
            76   76  78 1
            77   71  73 1
            78   18  79 1
            79   48  80 1
            80   32  81 2
            81   37  32 1
            82    9  82 1
            83   82  83 1
            84   83  84 2
            85   84  85 1


entry: C05100
name: --- - 3-Ureidoisobutyrate
formula: C5H10N2O3
kcf:
ATOM        10
            1   C1c C     0.5828   -0.2621
            2   C1b C    -0.0655    0.1138
            3   C6a C     1.2345    0.1138
            4   C1a C     0.5828   -1.0138
            5   N1b N    -0.7138   -0.2621
            6   O6a O     1.8828   -0.2621
            7   O6a O     1.2345    0.8621
            8   C5a C    -1.3655    0.1138
            9   N1a N    -1.3621    0.8621
            10  O5a O    -2.0138   -0.2655
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     8  10 2


entry: C05102
name: --- - alpha-Hydroxy fatty acid
formula: C2H3O3R(CH2)n
kcf:
ATOM        7
            1   C1c C     0.4207    0.1621
            2   C6a C     1.1310   -0.2517
            3   C1b C    -0.6586   -0.2517
            4   O1a O     0.4207    0.9862
            5   O6a O     1.1276   -1.0759
            6   O6a O     1.8448    0.1655
            7   R   R    -1.7552    0.2448
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1


entry: C05103
name: --- - 4alpha-Methylzymosterol
formula: C28H46O
kcf:
ATOM        29
            1   C2y C    20.9790  -16.8506
            2   C2y C    19.7795  -16.1571
            3   C1y C    22.1846  -16.1446
            4   C1x C    20.9915  -18.2374
            5   C1z C    18.5864  -16.8568
            6   C1x C    19.7670  -14.7704
            7   C1z C    22.1910  -14.7579
            8   C1x C    24.5961  -16.1571
            9   C1x C    19.7859  -18.9246
            10  C1y C    18.5864  -18.2311
            11  C1x C    17.3994  -16.1760
            12  C1a C    18.5802  -15.5575
            13  C1x C    20.9729  -14.0644
            14  C1y C    23.3966  -14.0582
            15  C1a C    22.1846  -13.3961
            16  C1x C    24.5961  -14.7640
            17  C1y C    17.3994  -18.9246
            18  C1x C    16.2188  -16.8568
            19  C1c C    23.4028  -12.7026
            20  C1y C    16.2188  -18.2311
            21  C1b C    24.5773  -12.0279
            22  C1a C    22.2285  -12.0154
            23  O1a O    15.0382  -18.9059
            24  C1b C    25.7517  -12.7089
            25  C2b C    26.9324  -12.0341
            26  C2c C    28.1068  -12.7151
            27  C1a C    29.2875  -12.0404
            28  C1a C    28.1005  -14.0769
            29  C1a C    17.3984  -20.2996
BOND        32
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   14  19 1
            19   17  20 1
            20   19  21 1
            21   19  22 1 #Down
            22   20  23 1 #Up
            23   21  24 1
            24   24  25 1
            25   25  26 2
            26   26  27 1
            27   26  28 1
            28    7  13 1
            29    9  10 1
            30   14  16 1
            31   18  20 1
            32   17  29 1


entry: C05104
name: --- - delta7,24-Cholestadien-3beta-ol
formula: C27H44O
kcf:
ATOM        28
            1   C1y C     0.3069   -0.3586
            2   C2y C    -0.2966   -0.7276
            3   C1z C     0.3207    0.3517
            4   C1x C     1.5655   -0.3724
            5   C1y C    -0.9276   -0.3724
            6   C2x C    -0.2931   -1.4517
            7   C1y C     0.9448    0.7207
            8   C1x C    -0.3069    0.7103
            9   C1a C     0.2172    1.2621
            10  C1x C     1.5759    0.3586
            11  C1z C    -1.5448   -0.7345
            12  C1x C    -0.9310    0.3483
            13  C1x C    -0.9207   -1.8207
            14  C1c C     0.9414    1.4690
            15  C1y C    -1.5414   -1.4552
            16  C1x C    -2.1759   -0.3793
            17  C1a C    -1.5828    0.1552
            18  C1b C     1.5897    1.8483
            19  C1a C     0.0414    1.8931
            20  C1x C    -2.1655   -1.8276
            21  C1x C    -2.7793   -0.7172
            22  C1b C     2.2414    1.4759
            23  C1y C    -2.7759   -1.4448
            24  C2b C     2.2276    0.7207
            25  O1a O    -3.4448   -1.8379
            26  C2c C     2.9897    0.7276
            27  C1a C     3.3690    0.0793
            28  C1a C     3.3655    1.3793
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14   11  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   14  18 1
            18   14  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   20  23 1
            23   22  24 1
            24   23  25 1 #Up
            25   24  26 2
            26   26  27 1
            27   26  28 1
            28    7  10 1
            29    8  12 1
            30   13  15 1
            31   21  23 1


entry: C05107
name: --- - 7-Dehydrodesmosterol
formula: C27H42O
kcf:
ATOM        28
            1   C1y C     0.2241   -0.4759
            2   C2y C    -0.4414   -0.8655
            3   C1z C     0.2241    0.2897
            4   C1x C     1.5517   -0.4828
            5   C1y C    -1.1069   -0.4862
            6   C2x C    -0.4379   -1.6310
            7   C1y C     0.8931    0.6759
            8   C1x C    -0.4483    0.6724
            9   C1a C     0.2207    1.0414
            10  C1x C     1.5552    0.2862
            11  C1z C    -1.7621   -0.8690
            12  C1x C    -1.1138    0.2828
            13  C2x C    -1.1000   -2.0103
            14  C1c C     0.8931    1.4241
            15  C2y C    -1.7621   -1.6276
            16  C1x C    -2.4207   -0.4966
            17  C1a C    -1.7690   -0.1207
            18  C1b C     1.7310    1.8172
            19  C1a C     0.2414    1.8000
            20  C1x C    -2.4207   -2.0103
            21  C1x C    -3.0690   -0.8690
            22  C1b C     2.3828    1.4483
            23  C1y C    -3.0690   -1.6276
            24  C2b C     3.0276    1.8276
            25  O1a O    -3.7207   -2.0000
            26  C2c C     3.6828    1.4586
            27  C1a C     4.3276    1.8379
            28  C1a C     3.6862    0.7103
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14   11  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   14  18 1
            18   14  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   20  23 1
            23   22  24 1
            24   23  25 1 #Up
            25   24  26 2
            26   26  27 1
            27   26  28 1
            28    7  10 1
            29    8  12 1
            30   13  15 2
            31   21  23 1


entry: C05108
formula: C29H48O
name:
--- 
- 14-Demethyllanosterol
- 4,4-Dimethyl-5alpha-cholesta-8,24-dien-3beta-ol
- 4,4-Dimethyl-8,24-cholestadienol

kcf:
ATOM        30
            1   C2y C    -0.8552   -0.2966
            2   C2y C    -0.2241   -0.6552
            3   C1z C    -1.4724   -0.6586
            4   C1x C    -0.8621    0.4207
            5   C1y C     0.3793   -0.2759
            6   C1x C    -0.2241   -1.3759
            7   C1y C    -1.4862   -1.3517
            8   C1x C    -2.1034   -0.3034
            9   C1a C    -1.5276    0.2862
            10  C1x C    -0.2310    0.7862
            11  C1z C     0.3897    0.4276
            12  C1x C     1.6379   -0.2759
            13  C1x C    -0.8483   -1.7414
            14  C1z C    -2.0966   -1.7483
            15  C1x C    -2.7276   -0.6655
            16  C1y C     1.0172    0.7966
            17  C1a C     0.3414    1.1690
            18  C1x C     1.6448    0.4345
            19  C1y C    -2.7241   -1.3897
            20  C1a C    -2.6379   -2.5655
            21  C1a C    -1.8000   -2.4448
            22  C1c C     1.0138    1.5483
            23  O1a O    -3.3724   -1.7690
            24  C1b C     1.6586    1.9276
            25  C1a C     0.3621    1.9207
            26  C1b C     2.3103    1.5552
            27  C2b C     2.9586    1.9310
            28  C2c C     3.6103    1.5586
            29  C1a C     4.2586    1.9379
            30  C1a C     3.6138    0.8103
BOND        33
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   12  18 1
            18   14  19 1
            19   14  20 1
            20   14  21 1
            21   16  22 1
            22   19  23 1 #Up
            23   22  24 1
            24   22  25 1 #Down
            25   24  26 1
            26   26  27 1
            27   27  28 2
            28   28  29 1
            29   28  30 1
            30    7  13 1
            31   10  11 1
            32   15  19 1
            33   16  18 1


entry: C05109
name: --- - 24,25-Dihydrolanosterol
formula: C30H52O
kcf:
ATOM        31
            1   C2y C    -0.2379   -0.6241
            2   C1z C     0.3621   -0.2448
            3   C2y C    -0.8724   -0.2655
            4   C1x C    -0.2379   -1.3448
            5   C1z C     0.3759    0.4586
            6   C1x C     1.6241   -0.2483
            7   C1a C     0.4172   -0.9310
            8   C1z C    -1.4897   -0.6276
            9   C1x C    -0.8759    0.4517
            10  C1x C    -0.8621   -1.7103
            11  C1y C     1.0000    0.8276
            12  C1x C    -0.2448    0.8172
            13  C1a C     0.3276    1.2000
            14  C1x C     1.6310    0.4655
            15  C1y C    -1.5000   -1.3241
            16  C1x C    -2.1172   -0.2724
            17  C1a C    -1.5448    0.3138
            18  C1c C     0.9966    1.5793
            19  C1z C    -2.1103   -1.7207
            20  C1x C    -2.7276   -0.6000
            21  C1b C     1.6448    1.9552
            22  C1a C     0.3483    1.9483
            23  C1y C    -2.7379   -1.3586
            24  C1a C    -2.6517   -2.5345
            25  C1a C    -1.8138   -2.4138
            26  C1b C     2.2966    1.5828
            27  O1a O    -3.3862   -1.7379
            28  C1b C     2.9448    1.9621
            29  C1c C     3.5966    1.5897
            30  C1a C     4.2448    1.9690
            31  C1a C     3.6000    0.8414
BOND        34
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    5  13 1 #Up
            13    6  14 1
            14    8  15 1
            15    8  16 1
            16    8  17 1 #Up
            17   11  18 1
            18   15  19 1
            19   16  20 1
            20   18  21 1
            21   18  22 1 #Down
            22   19  23 1
            23   19  24 1
            24   19  25 1
            25   21  26 1
            26   23  27 1 #Up
            27   26  28 1
            28   28  29 1
            29   29  30 1
            30   29  31 1
            31    9  12 1
            32   10  15 1
            33   11  14 1
            34   20  23 1


entry: C05110
name: --- - 4alpha-Methylcholesta-8-en-3beta-ol
formula: C28H48O
kcf:
ATOM        29
            1   C2y C    -0.2241   -0.6379
            2   C2y C    -0.8552   -0.2828
            3   C1y C     0.3793   -0.2655
            4   C1x C    -0.2207   -1.3621
            5   C1z C    -1.4724   -0.6448
            6   C1x C    -0.8586    0.4379
            7   C1z C     0.3931    0.4414
            8   C1x C     1.6414   -0.2793
            9   C1x C    -0.8448   -1.7276
            10  C1y C    -1.4655   -1.3655
            11  C1x C    -2.1000   -0.2897
            12  C1a C    -1.5103    0.2448
            13  C1x C    -0.2310    0.8000
            14  C1y C     1.0172    0.8103
            15  C1a C     0.2897    1.3517
            16  C1x C     1.6483    0.4483
            17  C1y C    -2.0931   -1.7345
            18  C1x C    -2.7069   -0.6276
            19  C1c C     1.0138    1.5621
            20  C1y C    -2.7069   -1.4138
            21  C1a C    -2.0724   -2.4862
            22  C1b C     1.6621    1.9379
            23  C1a C     0.1138    1.9828
            24  O1a O    -3.3690   -1.7483
            25  C1b C     2.3138    1.5690
            26  C1b C     2.3000    0.8138
            27  C1c C     3.0655    0.8207
            28  C1a C     3.4414    0.1724
            29  C1a C     3.4379    1.4690
BOND        32
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 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 #Down
            23   20  24 1 #Up
            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: C05111
name: --- - Methostenol - 4alpha-Methyl-5alpha-cholesta-7-en-3beta-ol
formula: C28H48O
kcf:
ATOM        29
            1   C2y C    -0.2586   -0.6966
            2   C1y C    -0.9586   -0.2862
            3   C1y C     0.4345   -0.2966
            4   C2x C    -0.2586   -1.5035
            5   C1z C    -1.6621   -0.6897
            6   C1x C    -0.9517    0.5172
            7   C1z C     0.4448    0.5103
            8   C1x C     1.8310   -0.3138
            9   C1x C    -0.9655   -1.9035
            10  C1y C    -1.6655   -1.4966
            11  C1x C    -2.3552   -0.2828
            12  C1a C    -1.6690    0.1207
            13  C1x C    -0.2483    0.9207
            14  C1y C     1.1483    0.9034
            15  C1a C     0.4414    1.3207
            16  C1x C     1.8379    0.4931
            17  C1y C    -2.3552   -1.9000
            18  C1x C    -3.0586   -0.6897
            19  C1c C     1.1379    1.7276
            20  C1y C    -3.0586   -1.4966
            21  C1a C    -2.3655   -2.7103
            22  C1b C     1.8517    2.1241
            23  C1a C     0.4517    2.1207
            24  O1a O    -3.7586   -1.9000
            25  C1b C     2.5586    1.7276
            26  C1b C     2.5517    0.9207
            27  C1c C     3.3621    0.9207
            28  C1a C     3.7621    1.6207
            29  C1a C     3.7690    0.2207
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 1 #Up
            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: C05113
name: --- - Porphyrin
formula: C20H14N4
kcf:
ATOM        24
            1   C8y C    -1.5690    0.7276
            2   C8x C    -1.9793    0.0034
            3   N4x N    -0.7276    0.7276
            4   C8x C    -1.9793    1.4586
            5   C8y C    -1.5690   -0.7241
            6   C8y C    -0.7276    1.5621
            7   C8x C    -1.4483    1.9862
            8   N5x N    -0.7310   -0.7241
            9   C8x C    -1.9793   -1.4448
            10  C8x C    -0.0034    1.9862
            11  C8y C    -0.7310   -1.5690
            12  C8x C    -1.4517   -1.9828
            13  C8y C     0.7310    1.5621
            14  C8x C    -0.0103   -1.9897
            15  N5x N     0.7310    0.7241
            16  C8x C     1.4552    1.9897
            17  C8y C     0.7241   -1.5690
            18  C8y C     1.5724    0.7241
            19  C8x C     1.9931    1.4483
            20  N4x N     0.7241   -0.7241
            21  C8x C     1.4517   -1.9828
            22  C8x C     1.9828    0.0034
            23  C8y C     1.5690   -0.7345
            24  C8x C     1.9828   -1.4552
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 2
            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    8  11 2
            11    9  12 2
            12   10  13 2
            13   11  14 1
            14   13  15 1
            15   13  16 1
            16   14  17 2
            17   15  18 2
            18   16  19 2
            19   17  20 1
            20   17  21 1
            21   18  22 1
            22   20  23 1
            23   21  24 2
            24    6   7 2
            25   11  12 1
            26   18  19 1
            27   22  23 2
            28   23  24 1


entry: C05116
name: --- - 3-Hydroxybutanoyl-CoA
formula: C25H42N7O18P3S
kcf:
ATOM        54
            1   N4y N     0.7310    2.7552
            2   C1y C     0.4207    1.4517
            3   C8y C    -0.5793    2.7552
            4   C8x C     0.7310    3.5138
            5   O2x O    -0.2000    1.9000
            6   C1y C     0.1931    0.7483
            7   C8y C    -0.5793    3.5138
            8   N5x N    -1.2379    2.3724
            9   N5x N     0.0759    3.8966
            10  C1y C    -0.8103    1.4621
            11  C1y C    -0.5724    0.7483
            12  O1a O     0.6345    0.1414
            13  C8y C    -1.2379    3.8897
            14  C8x C    -1.8897    2.7552
            15  C1b C    -1.5138    1.6828
            16  O2b O    -0.9586    0.2103
            17  N5x N    -1.8897    3.5138
            18  N1a N    -1.2414    4.6379
            19  O2b O    -2.5379    1.2000
            20  P1b P    -1.7552    0.2172
            21  P1b P    -3.7345    1.1862
            22  O1c O    -1.6965    0.9276
            23  O1c O    -2.5000    0.2207
            24  O3b O    -1.7621   -0.5379
            25  O2c O    -3.7379   -0.4000
            26  O1c O    -3.7310    1.9448
            27  O3b O    -4.4897    1.2000
            28  P1b P    -3.7310   -1.9310
            29  O2b O    -3.0103   -1.9310
            30  O1c O    -3.7448   -2.8172
            31  O3b O    -4.4828   -1.9345
            32  C1b C    -2.3034   -1.5414
            33  C1d C    -1.6552   -1.9172
            34  C1c C    -1.0035   -1.5414
            35  C1a C    -1.6621   -2.5828
            36  C1a C    -1.6690   -1.1414
            37  C5a C    -0.3552   -1.9172
            38  O1a O    -1.0069   -0.7931
            39  N1b N     0.2931   -1.5414
            40  O5a O    -0.3552   -2.6655
            41  C1b C     0.9448   -1.9172
            42  C1b C     1.5931   -1.5414
            43  C5a C     2.2414   -1.9172
            44  N1b N     2.8931   -1.5414
            45  O5a O     2.2414   -2.6655
            46  C1b C     3.5414   -1.9172
            47  C1b C     4.1897   -1.5414
            48  S2a S     4.8379   -1.9207
            49  C5a C     5.4862   -1.5448
            50  C1b C     6.1379   -1.9207
            51  O5a O     5.4483   -0.9724
            52  C1c C     6.7862   -1.5448
            53  C1a C     7.4345   -1.9207
            54  O1a O     6.7862   -0.7931
BOND        56
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   52  54 1
            54    7   9 1
            55   10  11 1
            56   14  17 1


entry: C05117
name: --- - 3-Aminobutanoyl-CoA
formula: C25H43N8O17P3S
kcf:
ATOM        54
            1   N4y N     0.7310    2.7552
            2   C1y C     0.4207    1.4517
            3   C8y C    -0.5793    2.7552
            4   C8x C     0.7310    3.5138
            5   O2x O    -0.2000    1.9000
            6   C1y C     0.1931    0.7483
            7   C8y C    -0.5793    3.5138
            8   N5x N    -1.2379    2.3724
            9   N5x N     0.0759    3.8966
            10  C1y C    -0.8103    1.4621
            11  C1y C    -0.5724    0.7483
            12  O1a O     0.6345    0.1414
            13  C8y C    -1.2379    3.8897
            14  C8x C    -1.8897    2.7552
            15  C1b C    -1.5138    1.6828
            16  O2b O    -0.9586    0.2103
            17  N5x N    -1.8897    3.5138
            18  N1a N    -1.2414    4.6379
            19  O2b O    -2.5379    1.2000
            20  P1b P    -1.7552    0.2172
            21  P1b P    -3.7345    1.1862
            22  O1c O    -1.6965    0.9276
            23  O1c O    -2.5000    0.2207
            24  O3b O    -1.7621   -0.5379
            25  O2c O    -3.7379   -0.4000
            26  O1c O    -3.7310    1.9448
            27  O3b O    -4.4897    1.2000
            28  P1b P    -3.7310   -1.9310
            29  O2b O    -3.0103   -1.9310
            30  O1c O    -3.7448   -2.8172
            31  O3b O    -4.4828   -1.9345
            32  C1b C    -2.3034   -1.5414
            33  C1d C    -1.6552   -1.9172
            34  C1c C    -1.0035   -1.5414
            35  C1a C    -1.6621   -2.5828
            36  C1a C    -1.6690   -1.1414
            37  C5a C    -0.3552   -1.9172
            38  O1a O    -1.0069   -0.7931
            39  N1b N     0.2931   -1.5414
            40  O5a O    -0.3552   -2.6655
            41  C1b C     0.9448   -1.9172
            42  C1b C     1.5931   -1.5414
            43  C5a C     2.2414   -1.9172
            44  N1b N     2.8931   -1.5414
            45  O5a O     2.2414   -2.6655
            46  C1b C     3.5414   -1.9172
            47  C1b C     4.1897   -1.5414
            48  S2a S     4.8379   -1.9207
            49  C5a C     5.4862   -1.5448
            50  C1b C     6.1379   -1.9207
            51  O5a O     5.4483   -0.9724
            52  C1c C     6.7862   -1.5448
            53  C1a C     7.4345   -1.9207
            54  N1a N     6.7862   -0.7931
BOND        56
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   52  54 1
            54    7   9 1
            55   10  11 1
            56   14  17 1


entry: C05118
name: --- - S-(2-Methylbutanoyl)-dihydrolipoamide
formula: C13H25NO2S2
kcf:
ATOM        18
            1   C1b C    -0.9034   -0.1862
            2   S2a S    -1.5517    0.1862
            3   C1b C    -0.2517    0.1862
            4   C5a C    -2.2000   -0.1862
            5   C1c C     0.3966   -0.1862
            6   C1c C    -2.8517    0.1862
            7   O5a O    -2.2000   -0.9379
            8   C1b C     1.0448    0.1862
            9   S1a S     0.3966   -0.9379
            10  C1b C    -3.5000   -0.1862
            11  C1a C    -2.8517    0.9379
            12  C1b C     1.6965   -0.1862
            13  C1a C    -4.1483    0.1862
            14  C1b C     2.3448    0.1862
            15  C1b C     2.9966   -0.1862
            16  C5a C     3.6448    0.1862
            17  N1a N     4.2931   -0.1897
            18  O5a O     3.6414    0.9379
BOND        17
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     4   7 2
            7     5   8 1
            8     5   9 1
            9     6  10 1
            10    6  11 1
            11    8  12 1
            12   10  13 1
            13   12  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   16  18 2


entry: C05119
name: --- - S-(3-Methylbutanoyl)-dihydrolipoamide
formula: C13H25NO2S2
kcf:
ATOM        18
            1   S2a S    -1.5138    0.2931
            2   C5a C    -2.1655   -0.0828
            3   C1b C    -0.8655   -0.0828
            4   C1b C    -2.8138    0.2931
            5   O5a O    -2.1655   -0.8345
            6   C1b C    -0.2172    0.2931
            7   C1c C    -3.4621   -0.0828
            8   C1c C     0.4345   -0.0828
            9   C1a C    -4.1138    0.2931
            10  C1a C    -3.4621   -0.8345
            11  C1b C     1.0828    0.2931
            12  S1a S     0.4345   -0.8345
            13  C1b C     1.7310   -0.0828
            14  C1b C     2.3828    0.2931
            15  C1b C     3.0310   -0.0828
            16  C5a C     3.6793    0.2931
            17  N1a N     4.3276   -0.0862
            18  O5a O     3.6793    1.0414
BOND        17
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 1
            10    8  11 1
            11    8  12 1
            12   11  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   16  18 2


entry: C05122
name: --- - Taurocholate - Taurocholic acid - Cholyltaurine
formula: C26H45NO7S
kcf:
ATOM        35
            1   C1y C    -0.9414   -0.7966
            2   C1y C    -0.2759   -0.4069
            3   C1y C    -1.6035   -0.4138
            4   C1y C    -0.9379   -1.5621
            5   C1z C    -0.2724    0.3621
            6   C1x C     1.0552   -0.4138
            7   C1z C    -2.2621   -0.8000
            8   C1x C    -1.6103    0.3517
            9   C1x C    -1.6000   -1.9379
            10  O1a O    -0.2862   -1.9379
            11  C1y C     0.3931    0.7448
            12  C1y C    -0.9448    0.7414
            13  C1a C    -0.2966    1.2414
            14  C1x C     1.0552    0.3552
            15  C1y C    -2.2621   -1.5586
            16  C1x C    -2.9207   -0.4241
            17  C1a C    -2.2655   -0.0517
            18  C1c C     0.3966    1.4931
            19  O1a O    -1.4828    1.2759
            20  C1x C    -2.9207   -1.9414
            21  C1x C    -3.5690   -0.8000
            22  C1b C     1.0448    1.8690
            23  C1a C    -0.2517    1.8724
            24  C1y C    -3.5690   -1.5586
            25  C1b C     1.6931    1.4897
            26  O1a O    -4.2207   -1.9310
            27  C5a C     2.3448    1.8621
            28  N1b N     2.9931    1.4862
            29  O5a O     2.3483    2.6138
            30  C1b C     2.9897    0.7345
            31  C1b C     3.6379    0.3586
            32  S4a S     3.6345   -0.3931
            33  O1d O     2.8862   -0.3862
            34  O3c O     3.6345   -1.1379
            35  O3c O     4.3862   -0.4000
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Down
            10    5  11 1
            11    5  12 1
            12    5  13 1
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16    7  17 1
            17   11  18 1
            18   12  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   18  23 1
            23   20  24 1
            24   22  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   27  28 1
            28   27  29 2
            29   28  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   32  34 2
            34   32  35 2
            35    8  12 1
            36    9  15 1
            37   11  14 1
            38   21  24 1


entry: C05123
formula: C2H6O4S
name:
--- 
- 2-Hydroxyethanesulfonate
- 2-Hydroxyethanesulfonic acid
- 2-Hydroxyethane-1-sulfonic acid
- Isethionic acid
- Isethionate

kcf:
ATOM        7
            1   C1b C    24.8635  -17.0431
            2   S4a S    26.2608  -17.0365
            3   O1d O    26.2544  -15.6392
            4   O3c O    27.6581  -17.0365
            5   O3c O    26.2544  -18.4402
            6   C1b C    24.1399  -15.8035
            7   O1a O    22.7500  -15.8102
BOND        6
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     2   5 2
            5     1   6 1
            6     6   7 1


entry: C05125
name: --- - 2-(alpha-Hydroxyethyl)thiamine diphosphate - 2-Hydroxyethyl-ThPP
formula: C14H23N4O8P2S
kcf:
ATOM        29
            1   N5y N    -1.2034    0.0897 #+
            2   C8y C    -0.8241    0.8241
            3   C8y C    -0.6207   -0.4966
            4   C1b C    -1.9207    0.5000
            5   S2x S    -0.0103    0.6897
            6   C1c C    -1.1966    1.5621
            7   C8y C     0.1138   -0.1241
            8   C1a C    -0.7552   -1.3138
            9   C8y C    -2.6345    0.0862
            10  C1a C    -2.0172    1.6103
            11  O1a O    -0.7414    2.2517
            12  C1b C     0.8483   -0.5034
            13  C8y C    -2.6345   -0.7448
            14  C8x C    -3.3586    0.4966
            15  C1b C     1.5414   -0.0552
            16  N5x N    -3.3586   -1.1690
            17  N1a N    -1.9207   -1.1586
            18  N5x N    -4.0690    0.0862
            19  O2b O     2.2759   -0.4345
            20  C8y C    -4.0690   -0.7448
            21  P1b P     2.9690    0.0138
            22  C1a C    -4.7828   -1.1586
            23  O2c O     3.7034   -0.3655
            24  O1c O     3.2207   -0.7724
            25  O3b O     2.9276    0.8379
            26  P1b P     4.3966    0.0828
            27  O1c O     5.1276   -0.2931
            28  O1c O     4.6483   -0.7034
            29  O3b O     4.3552    0.9069
BOND        30
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     6  10 1
            10    6  11 1
            11    7  12 1
            12    9  13 2
            13    9  14 1
            14   12  15 1
            15   13  16 1
            16   13  17 1
            17   14  18 2
            18   15  19 1
            19   16  20 2
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 1
            24   21  25 2
            25   23  26 1
            26   26  27 1
            27   26  28 1
            28   26  29 2
            29    5   7 1
            30   18  20 1


entry: C05126
formula: C7H10O4
name:
--- 
- Dimethyl citraconate
- Citraconic acid dimethyl ester
- 2-Butenedioic acid, 2-methyl-, dimethyl ester, (Z)-
- Citraconate de dimethyle
- Citraconic acid, dimethyl ester
- Dimethyl methylmaleate
- Methylmaleic acid, dimethyl ester

kcf:
ATOM        11
            1   C2c C    -0.4828    0.2345
            2   C2b C     0.5483   -0.5310
            3   C7a C    -1.6793   -0.2655
            4   C1a C    -0.3276    1.5172
            5   C7a C     1.7448   -0.0345
            6   O7a O    -2.7172    0.4966
            7   O7a O    -1.8310   -1.5621
            8   O7a O     2.7828   -0.8034
            9   O7a O     1.8966    1.2552
            10  C1a C    -3.9172   -0.0172
            11  C1a C     3.9862   -0.2862
BOND        10
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     5   9 2
            9     6  10 1
            10    8  11 1


entry: C05127
name: --- - N-Methylhistamine - 1-Methylhistamine - 1-Methyl-4-(2-aminoethyl)imidazole
formula: C6H11N3
kcf:
ATOM        9
            1   C8y C     0.2207    0.2414
            2   C8x C    -1.0759    0.2414
            3   N5x N     0.2207   -0.5069
            4   C1b C     0.7517    0.7724
            5   N4y N    -1.0759   -0.5069
            6   C8x C    -0.4310   -0.8828
            7   C1b C     1.4759    0.5793
            8   C1a C    -2.0931   -1.0517
            9   N1a N     2.0069    1.1103
BOND        9
            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 1
            8     7   9 1
            9     5   6 1


entry: C05130
name: --- - Imidazole-4-acetaldehyde - Imidazole acetaldehyde
formula: C5H6N2O
kcf:
ATOM        8
            1   C8y C    -0.0414    0.1103
            2   C1b C     0.4897    0.6414
            3   C8x C    -0.0414   -0.6379
            4   N5x N    -1.3345    0.1103
            5   C4a C     1.2138    0.4483
            6   N4x N    -0.6897   -1.0138
            7   C8x C    -1.3345   -0.6379
            8   O4a O     1.7414    0.9793
BOND        8
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 2
            8     6   7 1


entry: C05131
name: --- - (1-Ribosylimidazole)-4-acetate
formula: C10H14N2O6
kcf:
ATOM        18
            1   C1y C     0.6103   -1.0241
            2   N4y N     1.1345    0.0414
            3   O2x O     0.0000   -0.5862
            4   C1y C     0.3793   -1.7414
            5   C8x C     0.4897    0.4207
            6   C8x C     1.7862    0.4207
            7   C1y C    -0.6034   -1.0241
            8   C1y C    -0.3759   -1.7414
            9   O1a O     0.8207   -2.3483
            10  C8y C     0.4897    1.1724
            11  N5x N     1.7862    1.1724
            12  C1b C    -1.3172   -0.7897
            13  O1a O    -0.8207   -2.3448
            14  C1b C     0.0724    1.8897
            15  O1a O    -1.4690   -0.0552
            16  C6a C    -0.7276    2.1034
            17  O6a O    -0.9379    2.9069
            18  O6a O    -1.3138    1.5207
BOND        19
            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   16  17 1
            17   16  18 2
            18    7   8 1
            19   10  11 1


entry: C05132
name: --- - 2-Hydroxy-3-[4-imidazolyl]-propanoate
formula: C6H8N2O3
kcf:
ATOM        11
            1   C8y C     0.5931   -0.1379
            2   C1b C    -0.0552   -0.5103
            3   C8x C     0.5897    0.6138
            4   N5x N     1.8828   -0.1379
            5   C1c C    -0.7069   -0.1379
            6   N4x N     1.2345    0.9931
            7   C8x C     1.8828    0.6138
            8   C6a C    -1.3552   -0.5103
            9   O1a O    -0.7069    0.6138
            10  O6a O    -1.3552   -1.2621
            11  O6a O    -2.0035   -0.1379
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     5   9 1
            9     8  10 1
            10    8  11 2
            11    6   7 1


entry: C05133
formula: C5H6N2O3
name:
--- 
- 4-Imidazolone-5-acetate
- Imidazolone acetate
- (5-Hydroxyimidazole)-4-acetate
- 5-Hydroxy-4-imidazoleacetate

kcf:
ATOM        10
            1   C1y C    -0.1310    0.0000
            2   C5x C    -0.7793   -0.3759
            3   N1x N    -0.1310    0.7517
            4   C1b C     0.5207   -0.3759
            5   N2x N    -1.4241    0.0000
            6   O5x O    -0.7793   -1.1241
            7   C2x C    -1.4241    0.7517
            8   C6a C     1.1690    0.0000
            9   O6a O     1.8172   -0.3759
            10  O6a O     1.1655    0.7517
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     8   9 1
            9     8  10 2
            10    5   7 2


entry: C05135
name: --- - 4-(beta-Acetylaminoethyl)imidazole
formula: C7H11N3O
kcf:
ATOM        11
            1   C8y C     0.9276   -0.2310
            2   C1b C     0.2793   -0.6069
            3   C8x C     0.9241    0.5241
            4   N5x N     2.2172   -0.2276
            5   C1b C    -0.3724   -0.2310
            6   N4x N     1.5690    0.9034
            7   C8x C     2.2172    0.5241
            8   N1b N    -1.2828   -0.5690
            9   C5a C    -1.9448   -0.1517
            10  C1a C    -1.9414    0.5966
            11  O5a O    -2.5931   -0.5276
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     8   9 1
            9     9  10 1
            10    9  11 2
            11    6   7 1


entry: C05136
name: --- - GDP-3,6-dideoxy-D-galactose
formula: C16H25N5O14P2
kcf:
ATOM        37
            1   C8y C     2.7517    1.1897
            2   N4y N     3.4724    0.9621
            3   C8y C     2.7517    1.9483
            4   N5x N     2.0931    0.8069
            5   C1y C     3.0759   -0.1793
            6   C8x C     3.9138    1.5655
            7   N5x N     3.4724    2.1828
            8   C8y C     2.0931    2.3241
            9   C8y C     1.4448    1.1897
            10  O2x O     2.4552    0.2690
            11  C1y C     2.8483   -0.8828
            12  N4x N     1.4448    1.9483
            13  O5x O     2.0897    3.0724
            14  N1a N     0.7931    0.8172
            15  C1y C     1.8517   -0.1690
            16  C1y C     2.0966   -0.8828
            17  O1a O     3.2931   -1.4862
            18  C1b C     1.1379    0.0586
            19  O1a O     1.6655   -1.4931
            20  O2b O     0.4862   -0.3103
            21  P1b P    -0.2655   -0.3103
            22  O2c O    -1.0138   -0.3103
            23  O1c O    -0.2483   -1.0862
            24  O3b O    -0.2621    0.4414
            25  P1b P    -1.7655   -0.3103
            26  O2b O    -2.5138   -0.3103
            27  O1c O    -1.7483   -1.1172
            28  O3b O    -1.7621    0.4414
            29  C1y C    -3.1621   -0.6897
            30  C1y C    -3.1621   -1.4483
            31  O2x O    -3.8207   -0.3138
            32  C1x C    -3.8207   -1.8310
            33  O1a O    -2.5103   -1.8207
            34  C1y C    -4.4690   -0.6897
            35  C1y C    -4.4690   -1.4483
            36  C1a C    -5.1172   -0.3138
            37  O1a O    -5.1207   -1.8207
BOND        40
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     5   2 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    8  12 1
            12    8  13 2
            13    9  14 1
            14   10  15 1
            15   11  16 1
            16   11  17 1 #Down
            17   15  18 1 #Up
            18   16  19 1 #Down
            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   29  26 1 #Up
            29   29  30 1
            30   29  31 1
            31   30  32 1
            32   30  33 1 #Down
            33   31  34 1
            34   32  35 1
            35   34  36 1 #Up
            36   35  37 1 #Up
            37    6   7 2
            38    9  12 1
            39   15  16 1
            40   34  35 1


entry: C05138
name: --- - 17alpha-Hydroxypregnenolone
formula: C21H32O3
kcf:
ATOM        24
            1   C1y C     0.2138   -0.6103
            2   C1y C     0.8793   -0.2207
            3   C1y C    -0.4483   -0.2276
            4   C1x C     0.2207   -1.3759
            5   C1z C     0.8828    0.5483
            6   C1x C     2.2276   -0.2310
            7   C1z C    -1.1069   -0.6138
            8   C1x C    -0.4552    0.5414
            9   C2x C    -0.4414   -1.7517
            10  C1z C     1.5483    0.9310
            11  C1x C     0.2103    0.9276
            12  C1a C     0.8069    1.5069
            13  C1x C     2.2138    0.5414
            14  C2y C    -1.1069   -1.3724
            15  C1x C    -1.7621   -0.2379
            16  C1a C    -1.1724    0.3310
            17  C5a C     1.5483    1.7035
            18  O1a O     2.2966    0.9310
            19  C1x C    -1.7621   -1.7552
            20  C1x C    -2.4138   -0.6138
            21  C1a C     0.9000    2.0793
            22  O5a O     2.1966    2.0793
            23  C1y C    -2.4138   -1.3724
            24  O1a O    -3.0655   -1.7448
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    7  16 1 #Up
            16   10  17 1
            17   10  18 1 #Down
            18   14  19 1
            19   15  20 1
            20   17  21 1
            21   17  22 2
            22   19  23 1
            23   23  24 1 #Up
            24    8  11 1
            25    9  14 2
            26   10  13 1
            27   20  23 1


entry: C05139
name: --- - 16alpha-Hydroxydehydroepiandrosterone - 5-Androstene-3beta,16alpha-diol-17-one
formula: C19H28O3
kcf:
ATOM        22
            1   C1y C     0.3345   -0.4034
            2   C1y C    -0.3310   -0.0241
            3   C1y C     0.9966   -0.0172
            4   C1x C     0.3379   -1.1690
            5   C1z C    -0.9862   -0.4103
            6   C1x C    -0.3379    0.7448
            7   C1z C     1.0000    0.7517
            8   C1x C     2.3276   -0.0207
            9   C2x C    -0.3241   -1.5483
            10  C2y C    -0.9862   -1.1655
            11  C1x C    -1.6448   -0.0345
            12  C1a C    -0.9897    0.3414
            13  C1x C     0.3276    1.1310
            14  C5x C     1.6690    1.1379
            15  C1a C     0.7966    1.6000
            16  C1y C     2.3310    0.7483
            17  C1x C    -1.6448   -1.5517
            18  C1x C    -2.2931   -0.4103
            19  O5x O     1.6690    1.8862
            20  O1a O     2.9828    1.1207
            21  C1y C    -2.2931   -1.1655
            22  O1a O    -2.9448   -1.5379
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     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   16  20 1 #Down
            20   17  21 1
            21   21  22 1 #Up
            22    7  13 1
            23    9  10 2
            24   14  16 1
            25   18  21 1


entry: C05140
name: --- - 16alpha-Hydroxyandrost-4-ene-3,17-dione - 4-Androsten-16alpha-ol-3,17-dione
formula: C19H26O3
kcf:
ATOM        22
            1   C1y C     0.3276   -0.4103
            2   C1y C    -0.3345   -0.0310
            3   C1y C     0.9931   -0.0241
            4   C1x C     0.3172   -1.2034
            5   C1z C    -0.9931   -0.4172
            6   C1x C    -0.3414    0.7379
            7   C1z C     0.9966    0.7448
            8   C1x C     2.3241   -0.0276
            9   C1x C    -0.3276   -1.5552
            10  C2y C    -0.9931   -1.1759
            11  C1x C    -1.6414   -0.0448
            12  C1a C    -1.0035    0.5069
            13  C1x C     0.3241    1.1241
            14  C5x C     1.6621    1.1276
            15  C1a C     0.9172    1.6207
            16  C1y C     2.3276    0.7379
            17  C2x C    -1.6483   -1.5586
            18  C1x C    -2.3000   -0.4172
            19  O5x O     1.6655    1.8793
            20  O1a O     2.9793    1.1103
            21  C5x C    -2.3000   -1.1759
            22  O5x O    -2.9517   -1.5483
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     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 2
            17   11  18 1
            18   14  19 2
            19   16  20 1 #Down
            20   17  21 1
            21   21  22 2
            22    7  13 1
            23    9  10 1
            24   14  16 1
            25   18  21 1


entry: C05141
name: --- - Estriol - 1,3,5(10)-Estratriene-3,16-alpha,17beta-triol
formula: C18H24O3
kcf:
ATOM        21
            1   C8x C    25.9014  -16.3118
            2   C8y C    25.9014  -17.7120
            3   C8x C    27.1140  -18.4121
            4   C8y C    28.3266  -17.7120
            5   C8y C    28.3266  -16.3118
            6   C8x C    27.1140  -15.6118
            7   C1x C    29.5391  -18.4121
            8   C1x C    30.7517  -17.7120
            9   C1y C    30.7517  -16.3118
            10  C1y C    29.5391  -15.6118
            11  C1y C    31.9643  -15.6118
            12  C1z C    31.9643  -14.2116
            13  C1x C    30.7517  -13.5115
            14  C1x C    29.5391  -14.2116
            15  C1x C    33.2960  -16.0444
            16  C1y C    34.1190  -14.9117
            17  C1y C    33.2960  -13.7789
            18  O1a O    24.6889  -18.4121
            19  C1a C    31.9643  -12.8114
            20  O1a O    33.7274  -12.4513
            21  O1a O    35.5190  -14.9117
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     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    2  18 1
            22   12  19 1 #Up
            23   17  20 1 #Up
            24   16  21 1 #Down


entry: C05143
name: --- - Dhurrin - (S)-4-Hydroxymandelonitrile beta-D-glucoside
formula: C14H17NO7
kcf:
ATOM        22
            1   C1y C    -0.5552    0.3483
            2   O2a O     0.0931    0.7276
            3   O2x O    -1.2103    0.7241
            4   C1y C    -0.5552   -0.4103
            5   C1c C     0.8690    1.1000
            6   C1y C    -1.8621    0.3483
            7   C1y C    -1.2103   -0.7931
            8   O1a O     0.0966   -0.7828
            9   C8y C     1.2379    0.4448
            10  C3b C     1.4862    1.4172
            11  C1y C    -1.8621   -0.4103
            12  C1b C    -2.5103    0.7241
            13  O1a O    -1.2138   -1.5414
            14  C8x C     0.8552   -0.2034
            15  C8x C     1.9828    0.4345
            16  N3a N     2.1517    1.7586
            17  O1a O    -2.5138   -0.7828
            18  O1a O    -3.1586    0.3483
            19  C8x C     1.2172   -0.8586
            20  C8x C     2.3517   -0.2172
            21  C8y C     1.9690   -0.8621
            22  O1a O     2.3379   -1.5172
BOND        23
            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 #Down
            10    6  11 1
            11    6  12 1 #Up
            12    7  13 1 #Up
            13    9  14 1
            14    9  15 2
            15   10  16 3
            16   11  17 1 #Down
            17   12  18 1
            18   14  19 2
            19   15  20 1
            20   19  21 1
            21   21  22 1
            22    7  11 1
            23   20  21 2


entry: C05144
name: --- - (beta-D-Mannuronate)n
formula: (C6H8O7)n
kcf:
ATOM        15
            1   C1y C    -0.5345    0.3862
            2   C1y C    -0.5345   -0.4310
            3   O2x O     0.1655    0.7897
            4   C6a C    -1.2345    0.7897
            5   C1y C     0.1655   -0.8414
            6   O1a O    -1.2379   -0.8276
            7   C1y C     0.8724    0.3862
            8   O6a O    -1.2310    1.6000
            9   O6a O    -1.9276    0.3828
            10  C1y C     0.8724   -0.4310
            11  O1a O     0.1621   -1.6483
            12  Z   *    -2.3690   -0.8276
            13  O1a O     1.5724    0.7931
            14  O1a O     1.7724   -0.9172
            15  Z   *     2.7966    0.7966
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     4   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Up
            11    6  12 1
            12    7  13 1 #Up
            13   10  14 1 #Up
            14   13  15 1
            15    7  10 1


entry: C05145
name: --- - 3-Aminoisobutanoate - 3-Amino-2-methylpropanoate
formula: C4H9NO2
kcf:
ATOM        7
            1   C1c C    28.7700  -20.5800
            2   C6a C    27.5800  -19.8800
            3   C1b C    30.0300  -19.8800
            4   C1a C    28.7700  -21.9800
            5   O6a O    26.3900  -20.5800
            6   O6a O    27.5800  -18.4800
            7   N1a N    31.2200  -20.5800
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1


entry: C05146
name: --- - Hydantoin - Glycolylurea
formula: C3H4N2O2
kcf:
ATOM        7
            1   C5x C    -0.6655    0.4586
            2   N1x N     0.6310    0.4586
            3   C1x C    -0.6655   -0.2897
            4   O5x O    -1.1931    0.9897
            5   C5x C     0.6310   -0.2897
            6   N1x N    -0.0172   -0.6655
            7   O5x O     1.2793   -0.6655
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 2
            7     5   6 1


entry: C05147
name: --- - trans-L-3-Hydroxyproline
formula: C5H9NO3
kcf:
ATOM        9
            1   C1y C     0.0138   -0.1000
            2   C1y C     0.0138    0.6483
            3   C6a C     0.6621   -0.4759
            4   N1x N    -0.6379   -0.4759
            5   C1x C    -1.2828    0.6483
            6   O1a O     0.5448    1.1793
            7   O6a O     0.6586   -1.2241
            8   O6a O     1.3103   -0.1000
            9   C1x C    -1.2828   -0.1000
BOND        9
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5   9 1


entry: C05148
name: --- - Debromoaplysiatoxin
formula: C32H48O10
kcf:
ATOM        42
            1   C1z C    -1.2690    1.1483
            2   O2x O    -1.9276    0.7655
            3   C1x C    -0.6034    0.7724
            4   O2x O     0.0000    1.1448
            5   C1z C    -1.2690    1.9069
            6   C1z C    -2.5793    1.1483
            7   C1y C    -0.6000    0.0069
            8   C1y C     0.7000    0.0172
            9   C1x C    -1.9276    2.2828
            10  C1a C    -0.7759    2.5345
            11  C1a C    -0.5241    1.9069
            12  C1y C    -2.5793    1.9069
            13  C1x C    -3.2379    0.7724
            14  O1a O    -2.5793    0.3966
            15  C1y C     0.0517   -0.3655
            16  O7x O    -1.2621   -0.3862
            17  C1c C     1.3517   -0.3517
            18  C1a C    -3.2276    2.2828
            19  C7x C    -3.2517    0.0138
            20  C1a C     0.0586   -1.1138
            21  C7x C    -1.2724   -1.1414
            22  C1b C     2.0000    0.0276
            23  C1a C     1.3586   -1.1035
            24  O7x O    -2.5931   -0.3690
            25  O7x O    -3.9034   -0.3552
            26  C1x C    -1.9379   -1.5241
            27  O7x O    -0.6276   -1.5207
            28  C1b C     2.6517   -0.3414
            29  C1y C    -2.5966   -1.1345
            30  C1c C     3.2966    0.0379
            31  C1c C    -3.2483   -1.5035
            32  C8y C     3.9517   -0.3310
            33  O2a O     3.2931    0.7897
            34  C1a C    -3.8931   -1.1207
            35  O1a O    -3.2379   -2.2655
            36  C8x C     3.9586   -1.0828
            37  C8x C     4.5931    0.0448
            38  C1a C     3.9379    1.1690
            39  C8y C     4.6069   -1.4552
            40  C8x C     5.2483   -0.3207
            41  C8x C     5.2552   -1.0690
            42  O1a O     4.6138   -2.2069
BOND        45
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1 #Down
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1
            13    6  14 1 #Up
            14    7  15 1
            15    7  16 1
            16    8  17 1
            17   12  18 1 #Up
            18   13  19 1
            19   15  20 1 #Down
            20   16  21 1
            21   17  22 1
            22   17  23 1
            23   19  24 1
            24   19  25 2
            25   21  26 1
            26   21  27 2
            27   22  28 1
            28   24  29 1
            29   28  30 1
            30   29  31 1
            31   30  32 1
            32   30  33 1
            33   31  34 1
            34   31  35 1
            35   32  36 1
            36   32  37 2
            37   33  38 1
            38   36  39 2
            39   37  40 1
            40   39  41 1
            41   39  42 1
            42    8  15 1
            43    9  12 1
            44   26  29 1
            45   40  41 2


entry: C05149
name: --- - Bryostatins
formula: C47H68O17
kcf:
ATOM        64
            1   C1z C    -0.1207   -1.2034
            2   C1y C    -0.1207   -1.9552
            3   O2x O     0.5310   -0.8310
            4   C1z C    -1.0000   -0.4793
            5   O1a O    -0.1241   -0.4552
            6   C2y C     0.5310   -2.3310
            7   O7a O    -0.7690   -2.3241
            8   C1y C     1.1793   -1.2034
            9   C2x C    -0.9931    0.2690
            10  C1a C    -1.7241   -0.6724
            11  C1a C    -1.3793   -1.1241
            12  C1x C     1.1793   -1.9552
            13  C2b C     0.5207   -3.0793
            14  C7a C    -0.7724   -3.0759
            15  C1x C     1.8966   -1.0103
            16  C2x C    -1.5241    0.8000
            17  C7a C     1.0517   -3.6103
            18  C2b C    -1.3069   -3.6034
            19  O7a O    -0.4034   -3.7207
            20  C1y C     2.5414   -1.3828
            21  C1y C    -1.5172    1.5483
            22  O7a O     1.6965   -3.2310
            23  O7a O     1.0483   -4.3586
            24  C2b C    -1.8414   -3.0724
            25  O7x O     3.1897   -1.0035
            26  C1c C     2.5379   -2.1345
            27  O2x O    -0.8655    1.9241
            28  C1x C    -2.1655    1.9241
            29  C1a C     2.3414   -2.8517
            30  C2b C    -2.3724   -3.6000
            31  C7x C     2.7966    0.5207
            32  C1a C     3.0690   -2.6621
            33  O1a O     2.0069   -2.6621
            34  C1y C    -0.8655    2.6759
            35  C2y C    -2.1655    2.6759
            36  C2b C    -2.9069   -3.0655
            37  C1x C     2.1517    0.8966
            38  O7x O     3.4414    0.9000
            39  C1x C    -0.3414    3.2069
            40  C1x C    -1.5172    3.0483
            41  C2b C    -2.7000    3.2069
            42  C1b C    -3.4414   -3.5966
            43  C1y C     1.5069    0.5172
            44  C1z C     0.2862    2.7966
            45  C7a C    -3.2310    2.6793
            46  C1b C    -3.8207   -2.9448
            47  C1x C     0.8586    0.8897
            48  O1a O     2.0345   -0.0138
            49  C1z C     0.9517    3.1345
            50  O2x O     0.2414    2.0483
            51  O1a O    -0.5034    4.0897
            52  O7a O    -3.7655    3.2138
            53  O7a O    -3.2379    1.9276
            54  C1a C    -4.3517   -3.4759
            55  C1y C     0.8655    1.6379
            56  C1y C     1.5793    2.7207
            57  C1a C     0.5724    3.7828
            58  C1a C     1.4793    3.6655
            59  C1a C    -4.3000    3.7448
            60  C1x C     1.5345    1.9759
            61  O7a O     2.2207    3.1034
            62  C7a C     2.5931    2.4586
            63  C1a C     3.1207    2.9897
            64  O7a O     2.5897    1.7069
BOND        67
            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 #Down
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    4  11 1
            11    6  12 1
            12    6  13 2
            13    7  14 1
            14    8  15 1
            15    9  16 2
            16   13  17 1
            17   14  18 1
            18   14  19 2
            19   15  20 1
            20   16  21 1
            21   17  22 1
            22   17  23 2
            23   18  24 2
            24   20  25 1 #Up
            25   20  26 1
            26   21  27 1
            27   21  28 1
            28   22  29 1
            29   24  30 1
            30   25  31 1
            31   26  32 1
            32   26  33 1 #Up
            33   27  34 1
            34   28  35 1
            35   30  36 2
            36   31  37 1
            37   31  38 2
            38   34  39 1
            39   34  40 1
            40   35  41 2
            41   36  42 1
            42   37  43 1
            43   39  44 1
            44   41  45 1
            45   42  46 1
            46   43  47 1
            47   43  48 1 #Down
            48   44  49 1
            49   44  50 1
            50   44  51 1 #Down
            51   45  52 1
            52   45  53 2
            53   46  54 1
            54   47  55 1
            55   49  56 1
            56   49  57 1
            57   49  58 1
            58   52  59 1
            59   55  60 1
            60   56  61 1 #Up
            61   61  62 1
            62   62  63 1
            63   62  64 2
            64    8  12 1
            65   35  40 1
            66   50  55 1
            67   56  60 1


entry: C05151
formula: C36H56O8
name:
--- 
- 12-O-Tetradecanoylphorbol 13-acetate
- Phorbol 12-myristate 13-acetate
- 12-Tetradecanoylphorbol 13-acetate

kcf:
ATOM        44
            1   C1z C     9.4438  -10.7707
            2   C1y C     9.5031  -11.6005
            3   C1z C    10.2013  -11.1357
            4   C1y C     8.6974  -10.4065
            5   O7a O    10.1592  -10.3540
            6   C1y C     8.8119  -12.0663
            7   C1a C    10.9022  -11.5454
            8   C1a C    10.9022  -10.7155
            9   C1y C     8.0096  -10.8645
            10  O7a O     8.6905   -9.5801
            11  C7a C    10.1557   -9.5276
            12  C1z C     8.0655  -11.6944
            13  C2x C     8.9927  -12.8754
            14  C1a C     7.2666  -10.5038
            15  C1a C    10.8711   -9.1074
            16  O7a O     9.4334   -9.1143
            17  C1y C     7.3294  -12.0525
            18  O1a O     8.0586  -12.5208
            19  C2y C     8.4649  -13.5142
            20  C1z C     7.1315  -12.8471
            21  C2x C     6.6244  -11.6109
            22  C1x C     7.6385  -13.5073
            23  C1b C     8.8188  -14.2641
            24  C5x C     6.3084  -12.9099
            25  O1a O     7.1246  -13.6770
            26  C2y C     5.9959  -12.1497
            27  O1a O     9.6418  -14.2607
            28  O5x O     5.8711  -13.6150
            29  C1a C     5.1902  -11.9517
            30  C7a C     7.9750   -9.1667
            31  C1b C     7.2625   -9.5792
            32  O7a O     7.9746   -8.3417
            33  C1b C     6.5500   -9.1667
            34  C1b C     5.8375   -9.5792
            35  C1b C     5.1250   -9.1667
            36  C1b C     4.4125   -9.5792
            37  C1b C     3.7000   -9.1667
            38  C1b C     2.9875   -9.5792
            39  C1b C     2.2750   -9.1667
            40  C1b C     1.5625   -9.5792
            41  C1b C     0.8500   -9.1667
            42  C1b C     0.1375   -9.5792
            43  C1b C    -0.5750   -9.1667
            44  C1a C    -1.2875   -9.5792
BOND        47
            1    11  16 2
            2    12  17 1
            3    12  18 1 #Down
            4    13  19 2
            5    17  20 1
            6    17  21 1
            7    19  22 1
            8    19  23 1
            9    20  24 1
            10   20  25 1 #Up
            11   21  26 2
            12   23  27 1
            13   24  28 2
            14   26  29 1
            15    2   3 1
            16    9  12 1
            17   20  22 1
            18   24  26 1
            19   10  30 1
            20    1   2 1
            21   30  31 1
            22    1   3 1
            23   30  32 2
            24    1   4 1
            25   31  33 1
            26    1   5 1 #Down
            27   33  34 1
            28    2   6 1
            29   34  35 1
            30    3   7 1
            31   35  36 1
            32    3   8 1
            33   36  37 1
            34    4   9 1
            35   37  38 1
            36    4  10 1 #Up
            37   38  39 1
            38    5  11 1
            39   39  40 1
            40    6  12 1
            41   40  41 1
            42    6  13 1
            43   41  42 1
            44    9  14 1 #Down
            45   42  43 1
            46   11  15 1
            47   43  44 1


entry: C05153
name: --- - 7-Hydroxy-(S)-usnate
formula: C18H16O7
kcf:
ATOM        25
            1   C1z C     0.5724    0.3862
            2   C8y C    -0.7414    0.3862
            3   C2y C     0.5724   -0.3724
            4   C5x C     1.2276    0.7724
            5   C1a C     0.0345    0.9241
            6   C8y C    -0.7414   -0.3724
            7   C8y C    -1.4000    0.7621
            8   O2x O    -0.0862   -0.7517
            9   C2x C     1.2345   -0.7517
            10  C1y C     1.8931    0.3931
            11  O5x O     1.2241    1.5241
            12  C8y C    -1.4000   -0.7552
            13  C8y C    -2.0483    0.3862
            14  O1a O    -1.4000    1.5138
            15  C5x C     1.8966   -0.3759
            16  C5a C     2.5379    0.7690
            17  C8y C    -2.0483   -0.3724
            18  C5a C    -1.4000   -1.5035
            19  C1a C    -2.6966    0.7621
            20  O5x O     2.5448   -0.7483
            21  C1a C     3.1897    0.3966
            22  O5a O     2.5345    1.5207
            23  O1a O    -2.7000   -0.7414
            24  C1a C    -2.0517   -1.8759
            25  O5a O    -0.7517   -1.8793
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    4  11 2
            11    6  12 1
            12    7  13 2
            13    7  14 1
            14    9  15 1
            15   10  16 1
            16   12  17 2
            17   12  18 1
            18   13  19 1
            19   15  20 2
            20   16  21 1
            21   16  22 2
            22   17  23 1
            23   18  24 1
            24   18  25 2
            25    6   8 1
            26   10  15 1
            27   13  17 1


entry: C05155
name: --- - 5-Amino-4-chloro-2-(2-hydroxymuconoyl)-3(2H)-pyridazinone
formula: C10H8ClN3O5
kcf:
ATOM        19
            1   N4y N    -0.7552   -0.2621
            2   C8y C    -0.7552    0.4966
            3   C5a C    -0.3862   -0.9172
            4   N5x N    -1.4103   -0.6448
            5   C8y C    -1.4103    0.8690
            6   O5x O    -0.1069    0.8724
            7   C2c C     0.3621   -0.9207
            8   O5a O    -0.7621   -1.5655
            9   C8x C    -2.0621   -0.2621
            10  C8y C    -2.0621    0.4966
            11  X   Cl   -1.4138    1.6207
            12  C2b C     0.7414   -0.2724
            13  O1a O     0.7345   -1.5724
            14  N1a N    -2.7103    0.8690
            15  C2b C     1.4931   -0.2759
            16  C2b C     1.8724    0.3690
            17  C6a C     2.6207    0.3655
            18  O6a O     3.0103   -0.2793
            19  O6a O     2.9966    1.0138
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    7  12 2
            12    7  13 1
            13   10  14 1
            14   12  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 1
            18   17  19 2
            19    9  10 1


entry: C05156
name: --- - Aminoacyl-tRNA
formula: C12H19NO11PR3(C5H8O6PR)n
kcf:
ATOM        41
            1   C1y C     0.0828    0.1828
            2   C1y C    -0.1690    0.9483
            3   C1y C     0.9034    0.1828
            4   O2b O    -0.4862   -0.8586
            5   O2x O     0.4759    1.4172
            6   C1b C    -0.5552    1.7621
            7   C1y C     1.1379    0.9379
            8   O1a O     1.3931   -0.4552
            9   P1b P    -0.4862   -1.6655
            10  O2b O    -1.3552    1.7621
            11  R   R     1.9069    1.1828
            12  O2b O     1.1172   -1.6724
            13  O1c O    -0.4862   -2.4655
            14  O3b O    -1.2862   -1.6655
            15  P1b P    -2.6897    1.7621
            16  C1b C     2.0172   -1.6724
            17  O2b O    -2.6897    2.5655
            18  O1c O    -2.6241    0.9759
            19  O3b O    -3.4931    1.7621
            20  C1y C     2.5655   -2.4759
            21  C1y C    -2.6897    3.3621
            22  C1y C     2.8172   -3.2414
            23  O2x O     3.2138   -2.0069
            24  C1y C    -2.9379    4.1276
            25  C1y C    -1.8690    3.3621
            26  C1y C     3.6345   -3.2414
            27  O7a O     2.2690   -4.1069
            28  C1y C     3.8690   -2.4897
            29  O2x O    -2.2966    4.5966
            30  C1b C    -3.3207    4.9103
            31  C1y C    -1.6379    4.1172
            32  O1a O    -1.4621    2.8448
            33  O1a O     4.1138   -3.8897
            34  C7a C     1.6138   -3.6414
            35  R   R     4.5241   -1.8483
            36  O1a O    -4.1241    4.9103
            37  R   R    -0.8690    4.3621
            38  C1c C     0.8448   -3.9069
            39  O7a O     1.6138   -2.8414
            40  N1a N     0.8379   -4.6966
            41  R   R     0.1724   -3.4517
BOND        43
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   21  17 1 #Down
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1 #Down
            33   27  34 1
            34   28  35 1 #Up
            35   30  36 1
            36   31  37 1 #Up
            37   34  38 1
            38   34  39 2
            39   38  40 1 #Up
            40   38  41 1
            41    5   7 1
            42   26  28 1
            43   29  31 1


entry: C05157
name: --- - Peptidyl-aminoacyl-tRNA
formula: C14H21N2O12PR4(C2H2NOR)n(C5H8O6PR)n
kcf:
ATOM        51
            1   C1y C     0.7828    1.2483
            2   C1y C     0.5345    2.0035
            3   C1y C     1.5862    1.2483
            4   O2b O     0.2207    0.2207
            5   O2x O     1.1690    2.4655
            6   C1b C     0.1483    2.8034
            7   C1y C     1.8207    1.9931
            8   O1a O     2.0586    0.6138
            9   P1b P     0.2207   -0.5724
            10  O2b O    -0.6379    2.8034
            11  R   R     2.5793    2.2310
            12  O2b O     1.8035   -0.5828
            13  O1c O     0.2862   -1.3379
            14  O3b O    -0.5690   -0.5724
            15  P1b P    -1.9552    2.8034
            16  C1b C     2.6897   -0.5828
            17  O2b O    -1.9552    3.5931
            18  O1c O    -1.9552    2.0103
            19  O3b O    -2.7448    2.8034
            20  C1y C     3.2310   -1.3759
            21  C1y C    -1.9552    4.3828
            22  C1y C     3.4759   -2.1310
            23  O2x O     3.8655   -0.9138
            24  C1y C    -2.2000    5.1379
            25  C1y C    -1.1483    4.3828
            26  C1y C     4.2828   -2.1310
            27  O7a O     2.9345   -2.9828
            28  C1y C     4.5138   -1.3862
            29  O2x O    -1.5655    5.6000
            30  C1b C    -2.5759    5.9069
            31  C1y C    -0.9138    5.1276
            32  O1a O    -0.6759    3.7483
            33  O1a O     4.7759   -2.6552
            34  C7a C     2.1655   -3.4310
            35  R   R     5.1621   -0.7517
            36  O1a O    -3.3655    5.9069
            37  R   R    -0.1552    5.3655
            38  C1c C     1.4759   -3.0345
            39  O7a O     2.1655   -4.2207
            40  N1b N     0.7897   -3.4310
            41  R   R     1.4793   -2.2414
            42  C5a C    -0.6241   -2.9207
            43  C1c C    -1.3103   -3.3172
            44  O5a O    -0.6276   -2.1310
            45  N1b N    -2.2138   -3.0345
            46  R   R    -1.3103   -4.1103
            47  C5a C    -3.2724   -3.4310
            48  C1c C    -3.9552   -3.0345
            49  O5a O    -3.2724   -4.2207
            50  N1a N    -4.6414   -3.4310
            51  R   R    -3.9552   -2.2414
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 #Up
            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   47  48 1
            48   47  49 2
            49   48  50 1
            50   48  51 1 #Up
            51    5   7 1
            52   26  28 1
            53   29  31 1


entry: C05158
name: --- - trans-beta-D-Glucosyl-2-hydroxycinnamate - beta-D-Glucosyl-2-coumarate
formula: C15H18O8
kcf:
ATOM        23
            1   C8y C    30.6600  -23.6600
            2   C8x C    30.6600  -25.0600
            3   C8x C    31.8500  -25.7600
            4   C8x C    33.1100  -25.0600
            5   C8x C    33.1100  -23.6600
            6   C8y C    31.8500  -22.9600
            7   C2b C    29.4700  -22.9600
            8   C2b C    28.2800  -23.6600
            9   C6a C    27.0900  -22.9600
            10  O6a O    25.9000  -23.6600
            11  O6a O    27.0900  -21.5600
            12  O2a O    31.8500  -21.5600
            13  C1y C    33.0400  -20.8600
            14  O2x O    34.2300  -21.5600
            15  C1y C    35.4900  -20.8600
            16  C1y C    35.4900  -19.4600
            17  C1y C    34.3000  -18.7600
            18  C1y C    33.0400  -19.4600
            19  C1b C    36.6800  -21.5600
            20  O1a O    37.8700  -20.8600
            21  O1a O    34.3000  -17.3600
            22  O1a O    31.8500  -18.7600
            23  O1a O    36.6800  -18.7600
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    9  11 2
            12    6  12 1
            13   13  12 1 #Up
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   13  18 1
            20   15  19 1 #Up
            21   19  20 1
            22   17  21 1 #Up
            23   18  22 1 #Down
            24   16  23 1 #Down


entry: C05159
name: --- - 6-(2,6-Bis[N-acetyl-beta-D-glucosaminyl]-alpha-D-mannosyl)-beta-D- mannosyl-R
formula: C28H47N2O21R
kcf:
ATOM        52
            1   C1y C     7.9958   -3.0375
            2   C1y C     7.9958   -3.8042
            3   C1y C     8.6579   -4.1833
            4   C1y C     9.3157   -3.8042
            5   C1y C     9.3157   -3.0375
            6   O2x O     8.6579   -2.6583
            7   O1a O     7.3357   -4.1837
            8   C1b C     7.3357   -2.6580
            9   O1a O     8.6589   -4.9458
            10  O1a O     9.9805   -4.1828
            11  O2a O     6.1086   -3.0826
            12  O2a O     9.9805   -2.6589
            13  C1y C    -0.1125   -3.4208
            14  C1y C    -0.1125   -4.1833
            15  C1y C     0.5495   -4.5667
            16  C1y C     1.2115   -4.1833
            17  C1y C     1.2115   -3.4208
            18  O2x O     0.5495   -3.0375
            19  O1a O    -0.7726   -4.5670
            20  N1b N     1.8721   -4.5661
            21  C1b C    -0.7726   -3.0371
            22  O1a O     0.5506   -5.3292
            23  O1a O    -1.4331   -3.4201
            24  C5a C     1.8728   -5.3286
            25  C1a C     2.5334   -5.7114
            26  O5a O     1.2128   -5.7125
            27  O2a O     2.0930   -2.8839
            28  C1y C     4.0375   -7.1417
            29  C1y C     4.0375   -7.9042
            30  C1y C     4.6995   -8.2875
            31  C1y C     5.3574   -7.9042
            32  C1y C     5.3574   -7.1417
            33  O2x O     4.6995   -6.7583
            34  O1a O     3.3774   -8.2879
            35  N1b N     6.0180   -8.2870
            36  C1b C     3.3774   -6.7580
            37  O1a O     4.7006   -9.0500
            38  O1a O     2.7127   -7.1409
            39  C5a C     6.0186   -9.0495
            40  C1a C     6.6834   -9.4281
            41  O5a O     5.3586   -9.4292
            42  O2a O     6.2638   -5.6255
            43  C1y C     3.8333   -3.4625
            44  C1y C     3.8333   -4.2250
            45  C1y C     4.4954   -4.6083
            46  C1y C     5.1532   -4.2250
            47  C1y C     5.1532   -3.4625
            48  O2x O     4.4954   -3.0833
            49  O1a O     3.1732   -4.6087
            50  C1b C     3.1732   -3.0830
            51  O1a O     4.4964   -5.3708
            52  R   R    10.7417   -2.6583
BOND        55
            1    24  26 2
            2    17  27 1 #Up
            3     2   7 1 #Down
            4     1   2 1
            5     1   8 1 #Up
            6     2   3 1
            7    13  14 1
            8    14  15 1
            9    28  29 1
            10   29  30 1
            11   30  31 1
            12   31  32 1
            13   32  33 1
            14   33  28 1
            15   15  16 1
            16   29  34 1 #Down
            17   16  17 1
            18   31  35 1 #Down
            19   17  18 1
            20   28  36 1 #Up
            21   18  13 1
            22   30  37 1 #Up
            23    3   9 1 #Up
            24   36  38 1
            25   14  19 1 #Down
            26   35  39 1
            27    3   4 1
            28   39  40 1
            29   16  20 1 #Down
            30   39  41 2
            31    4  10 1 #Up
            32   32  42 1 #Up
            33   13  21 1 #Up
            34    4   5 1
            35   15  22 1 #Up
            36    8  11 1
            37   21  23 1
            38    5   6 1
            39   43  44 1
            40   44  45 1
            41   45  46 1
            42   46  47 1
            43   47  48 1
            44   48  43 1
            45   20  24 1
            46   44  49 1 #Down
            47    5  12 1 #Up
            48   43  50 1 #Up
            49   24  25 1
            50   45  51 1 #Up
            51   46  42 1 #Up
            52   50  27 1
            53   47  11 1 #Down
            54    6   1 1
            55   12  52 1


entry: C05161
name: --- - 2,5-Diaminohexanoate
formula: C6H14N2O2
kcf:
ATOM        10
            1   C1c C     0.5862   -0.2621
            2   C1b C    -0.0655    0.1138
            3   C6a C     1.2345    0.1138
            4   N1a N     0.5862   -1.0138
            5   C1b C    -0.7138   -0.2621
            6   O6a O     1.8828   -0.2655
            7   O6a O     1.2310    0.8621
            8   C1c C    -1.3621    0.1138
            9   C1a C    -2.0138   -0.2621
            10  N1a N    -1.3621    0.8621
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     8  10 1


entry: C05162
name: --- - L-Gulono-1,5-lactone
formula: C6H10O6
kcf:
ATOM        12
            1   C1y C    -0.1448    0.1069
            2   C1y C     0.0828   -0.6103
            3   O7x O     0.4586    0.5414
            4   C1c C    -0.8552    0.3414
            5   C1y C     0.8379   -0.6103
            6   O1a O    -0.3586   -1.2172
            7   C7x C     1.0690    0.1069
            8   C1b C    -1.0103    1.0759
            9   O1a O    -1.4172   -0.1586
            10  O1a O     1.2793   -1.2172
            11  O7x O     1.7828    0.3414
            12  O1a O    -1.7207    1.3103
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1 #Up
            10    7  11 2
            11    8  12 1
            12    5   7 1


entry: C05163
name: --- - O-Methyl-scyllo-inositol - 1-O-Methyl-scyllo-inositol
formula: C7H14O6
kcf:
ATOM        13
            1   C1y C     0.0483   -0.6172
            2   C1y C    -0.6000   -0.2345
            3   C1y C     0.7069   -0.2345
            4   O2a O     0.0448   -1.3655
            5   C1y C    -0.6000    0.5241
            6   O1a O    -1.2517   -0.6069
            7   C1y C     0.7069    0.5241
            8   O1a O     1.3552   -0.6069
            9   C1a C    -0.6034   -1.7414
            10  C1y C     0.0483    0.9000
            11  O1a O    -1.2517    0.9000
            12  O1a O     1.3552    0.9034
            13  O1a O     0.0448    1.6483
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    7  12 1 #Up
            12   10  13 1 #Down
            13    7  10 1


entry: C05165
name: --- - 2-Amino-5-oxocyclohex-1-enecarbonyl-CoA - 2-Amino-5-oxo-cyclohex-1-enecarboxy-CoA
formula: C28H43N8O18P3S
kcf:
ATOM        58
            1   N4y N     0.4276    3.2000
            2   C1y C     0.1138    1.8966
            3   C8y C    -0.8862    3.2000
            4   C8x C     0.4276    3.9586
            5   O2x O    -0.5069    2.3448
            6   C1y C    -0.1138    1.1931
            7   C8y C    -0.8862    3.9586
            8   N5x N    -1.5414    2.8172
            9   N5x N    -0.2276    4.3414
            10  C1y C    -1.1172    1.9103
            11  C1y C    -0.8793    1.1931
            12  O1a O     0.3310    0.5862
            13  C8y C    -1.5414    4.3345
            14  C8x C    -2.1931    3.2000
            15  C1b C    -1.8172    2.1310
            16  O2b O    -1.2621    0.6552
            17  N5x N    -2.1931    3.9586
            18  N1a N    -1.5448    5.0828
            19  O2b O    -2.8448    1.6448
            20  P1b P    -2.0586    0.6621
            21  P1b P    -4.0414    1.6310
            22  O1c O    -2.0035    1.3759
            23  O1c O    -2.7931    0.6414
            24  O3b O    -2.0655   -0.0931
            25  O2c O    -4.0414    0.0448
            26  O1c O    -4.0345    2.3897
            27  O3b O    -4.7931    1.6448
            28  P1b P    -4.0345   -1.4862
            29  O2b O    -3.2552   -1.4690
            30  O1c O    -4.0483   -2.3724
            31  O3b O    -4.7897   -1.4724
            32  C1b C    -2.6069   -1.0966
            33  C1d C    -1.9586   -1.4724
            34  C1c C    -1.3103   -1.0966
            35  C1a C    -1.9448   -2.1379
            36  C1a C    -1.9448   -0.6655
            37  C5a C    -0.6586   -1.4724
            38  O1a O    -1.3103   -0.3448
            39  N1b N    -0.0103   -1.0966
            40  O5a O    -0.6586   -2.2207
            41  C1b C     0.6379   -1.4724
            42  C1b C     1.2897   -1.0966
            43  C5a C     1.9379   -1.4724
            44  N1b N     2.5862   -1.0966
            45  O5a O     1.9379   -2.2207
            46  C1b C     3.2379   -1.4690
            47  C1b C     3.8862   -1.0966
            48  S2a S     4.5379   -1.4724
            49  C5a C     5.1897   -1.8448
            50  C2y C     5.1897   -2.5966
            51  O5a O     5.8379   -1.4690
            52  C2y C     5.8483   -2.9690
            53  C1x C     4.5414   -2.9690
            54  C1x C     5.8483   -3.7276
            55  N1a N     6.4965   -2.5931
            56  C5x C     4.5414   -3.7276
            57  C1x C     5.1897   -4.1103
            58  O5x O     3.8897   -4.1000
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 2
            52   50  53 1
            53   52  54 1
            54   52  55 1
            55   53  56 1
            56   54  57 1
            57   56  58 2
            58    7   9 1
            59   10  11 1
            60   14  17 1
            61   56  57 1


entry: C05167
name: --- - alpha-Amino acid
formula: C2H4NO2R
kcf:
ATOM        6
            1   C1c C     0.0000   -0.3759
            2   C6a C     0.0000    0.3759
            3   N1a N     0.6483   -0.7483
            4   R   R    -0.6483   -0.7483
            5   O6a O     0.6517    0.7483
            6   O6a O    -0.6517    0.7483
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2


entry: C05169
name: --- - Protein aspartate
formula: C5H6N2O4R2
kcf:
ATOM        13
            1   C1c C     0.1966   -0.2621
            2   C5a C    -0.5034   -0.6172
            3   C1b C     0.8931   -0.6172
            4   N1b N     0.1966    0.5862
            5   N1b N    -1.1724   -0.2069
            6   O5a O    -0.5034   -1.3828
            7   C6a C     1.5448   -0.1931
            8   C5a C    -0.4828    0.9759
            9   R   R    -2.3448   -0.6724
            10  O6a O     1.5552    0.5862
            11  O6a O     2.2621   -0.5448
            12  O5a O    -1.1621    0.5828
            13  R   R    -0.4828    1.7655
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    7  11 2
            11    8  12 2
            12    8  13 1


entry: C05172
name: --- - Selenophosphate
formula: PH3SeO3
kcf:
ATOM        5
            1   P1a P     0.0000    0.0000
            2   O1c O    -0.7517    0.0000
            3   O1c O     0.7517    0.0000
            4   O1c O     0.0000   -0.7517
            5   Z   Se    0.0000    0.7517
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2


entry: C05173
name: --- - L-Selenocysteinyl-tRNA(Ser)
formula: C13H22NO11PSeR2(C5H8O6PR)n
kcf:
ATOM        42
            1   C1y C    -0.1655    1.0448
            2   C1y C     0.0862    0.2793
            3   O2x O     0.4759    1.5069
            4   C1b C    -0.5517    1.8517
            5   C1y C     0.8966    0.2793
            6   O2b O    -0.4828   -0.7586
            7   C1y C     1.1310    1.0310
            8   O2b O    -1.3483    1.8517
            9   O1a O     1.3724   -0.3621
            10  P1b P    -0.4828   -1.5552
            11  R   R     1.8966    1.2759
            12  P1b P    -2.6793    1.8517
            13  O2b O     1.1138   -1.5621
            14  O1c O    -0.4138   -2.3207
            15  O3b O    -1.2793   -1.5552
            16  O2b O    -2.6793    2.6517
            17  O1c O    -2.6793    1.0552
            18  O3b O    -3.4724    1.8517
            19  C1b C     2.0103   -1.5621
            20  C1y C    -2.6759    3.4414
            21  C1y C     2.5552   -2.3621
            22  C1y C    -2.9241    4.2034
            23  C1y C    -1.8621    3.4414
            24  C1y C     2.8034   -3.1241
            25  O2x O     3.1966   -1.8966
            26  O2x O    -2.2828    4.6724
            27  C1b C    -3.3034    4.9828
            28  C1y C    -1.6241    4.1931
            29  O1a O    -1.3862    2.8000
            30  C1y C     3.6172   -3.1241
            31  O7a O     2.2586   -3.9828
            32  C1y C     3.8483   -2.3724
            33  O1a O    -4.1000    4.9828
            34  R   R    -0.8586    4.4379
            35  O1a O     4.2000   -3.8724
            36  C7a C     1.6103   -3.5207
            37  R   R     4.6172   -2.1345
            38  C1c C     0.8586   -3.7828
            39  O7a O     1.6103   -2.7310
            40  C1b C     0.1966   -3.3379
            41  N1a N     0.8552   -4.6241
            42  Z   Se   -0.4276   -3.8000
BOND        44
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1 #Down
            9     6  10 1
            10    7  11 1 #Up
            11    8  12 1
            12   10  13 1
            13   10  14 1
            14   10  15 2
            15   12  16 1
            16   12  17 1
            17   12  18 2
            18   13  19 1
            19   20  16 1 #Down
            20   21  19 1 #Up
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Up
            27   23  28 1
            28   23  29 1 #Down
            29   24  30 1
            30   24  31 1 #Down
            31   25  32 1
            32   27  33 1
            33   28  34 1 #Up
            34   30  35 1 #Down
            35   31  36 1
            36   32  37 1 #Up
            37   36  38 1
            38   36  39 2
            39   38  40 1
            40   38  41 1 #Up
            41   40  42 1
            42    5   7 1
            43   26  28 1
            44   30  32 1


entry: C05174
formula: C19H19NO4
name:
--- 
- (S)-Cheilanthifoline
- (6aS)-6,6a,11,14-Tetrahydro-8-methoxy-12H-benzo[a]-1,3- benzodioxolo[4,5-g]quinolizim-9-ol

kcf:
ATOM        24
            1   C1y C    -0.1138   -0.1931
            2   C8y C    -0.8448   -0.5828
            3   N1y N     0.5931   -0.6207
            4   C1x C    -0.0966    0.6345
            5   C8y C    -0.8690   -1.4138
            6   C8x C    -1.5517   -0.1448
            7   C1x C     1.3172   -0.2241
            8   C1x C     0.5724   -1.4517
            9   C8y C     0.6310    1.0310
            10  C1x C    -0.1586   -1.8483
            11  C8x C    -1.6035   -1.8103
            12  C8y C    -2.2828   -0.5345
            13  C8y C     1.3345    0.6034
            14  C8x C     0.6448    1.8517
            15  C8y C    -2.3103   -1.3724
            16  O1a O    -2.9931   -0.0966
            17  C8y C     2.0552    1.0000
            18  C8x C     1.3690    2.2517
            19  O2a O    -3.0483   -1.7655
            20  C8y C     2.0724    1.8276
            21  O2x O     2.8379    0.7310
            22  C1a C    -3.7483   -1.3310
            23  O2x O     2.8621    2.0690
            24  C1x C     3.3345    1.3897
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   13  17 1
            17   14  18 2
            18   15  19 1
            19   17  20 2
            20   17  21 1
            21   19  22 1
            22   20  23 1
            23   21  24 1
            24    8  10 1
            25    9  13 2
            26   12  15 2
            27   18  20 1
            28   23  24 1


entry: C05175
formula: C19H17NO4
name:
--- 
- 6,7,12b,13e-Tetrahydro-4H-bis[1,3]benzodioxolo[5,6-a:4',5'- g]quinolizine
- (S)-Stylopine
- Stylopine

kcf:
ATOM        24
            1   C1y C    -0.1103   -0.2138
            2   C8y C    -0.8276   -0.6276
            3   N1y N     0.6103   -0.6207
            4   C1x C    -0.1172    0.6138
            5   C8y C    -0.8207   -1.4586
            6   C8x C    -1.5448   -0.2103
            7   C1x C     1.3241   -0.1966
            8   C1x C     0.6172   -1.4483
            9   C8y C     0.5966    1.0345
            10  C8x C    -1.5448   -1.8793
            11  C1x C    -0.1000   -1.8690
            12  C8y C    -2.2655   -0.6241
            13  C8y C     1.3138    0.6310
            14  C8x C     0.5862    1.8552
            15  C8y C    -2.2655   -1.4621
            16  O2x O    -3.0621   -0.3690
            17  C8y C     2.0207    1.0483
            18  C8x C     1.2931    2.2759
            19  O2x O    -3.0621   -1.7241
            20  C1x C    -3.5552   -1.0448
            21  C8y C     2.0103    1.8759
            22  O2x O     2.8103    0.8034
            23  O2x O     2.7931    2.1414
            24  C1x C     3.2862    1.4793
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14   10  15 1
            15   12  16 1
            16   13  17 1
            17   14  18 2
            18   15  19 1
            19   16  20 1
            20   17  21 2
            21   17  22 1
            22   21  23 1
            23   22  24 1
            24    8  11 1
            25    9  13 2
            26   12  15 2
            27   18  21 1
            28   19  20 1
            29   23  24 1


entry: C05176
formula: C18H21NO3
name:
--- 
- (S)-N-Methylcoclaurine
- (S)-1,2,3,4-Tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2- methyl-7-isoquinolinol

kcf:
ATOM        22
            1   C8y C    -0.5552   -0.5000
            2   C1y C     0.1621   -0.0931
            3   C8y C    -0.5586   -1.3276
            4   C8x C    -1.2655   -0.0897
            5   C1b C     0.1655    0.7345
            6   N1y N     0.8759   -0.5069
            7   C8x C    -1.2655   -1.7379
            8   C1x C     0.1552   -1.7414
            9   C8y C    -1.9828   -0.5000
            10  C8y C     0.8828    1.1414
            11  C1x C     0.8724   -1.3310
            12  C1a C     1.5897   -0.0966
            13  C8y C    -1.9828   -1.3276
            14  O1a O    -2.6966   -0.0897
            15  C8x C     1.5931    0.7276
            16  C8x C     0.8828    1.9655
            17  O2a O    -2.6966   -1.7379
            18  C8x C     2.3069    1.1345
            19  C8x C     1.6000    2.3759
            20  C1a C    -3.4103   -1.3276
            21  C8y C     2.3103    1.9621
            22  O1a O     3.0276    2.3690
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1 #Down
            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    6  12 1
            12    7  13 1
            13    9  14 1
            14   10  15 2
            15   10  16 1
            16   13  17 1
            17   15  18 1
            18   16  19 2
            19   17  20 1
            20   18  21 2
            21   21  22 1
            22    8  11 1
            23    9  13 2
            24   19  21 1


entry: C05177
formula: C36H40N2O6
name:
--- 
- Berbamunine
- (1S)-1,2,3,4-Tetrahydro-1-[[4-[2-hydroxy-5-[[(1R)-1,2,3,4- tetrahydro-7-hydroxy-6-methoxy-2-methyl-1- isoquinolinyl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-7- isoquinolinol

kcf:
ATOM        44
            1   C8y C    -3.4103   -1.9552
            2   C1y C    -2.7310   -1.5621
            3   C8y C    -3.4138   -2.7414
            4   C8x C    -4.0931   -1.5586
            5   C1b C    -2.7276   -0.7724
            6   N1y N    -2.0517   -1.9586
            7   C8x C    -4.0931   -3.1379
            8   C1x C    -2.7379   -3.1414
            9   C8y C    -4.7759   -1.9552
            10  C8y C    -2.0448   -0.3862
            11  C1x C    -2.0655   -2.7414
            12  C1a C    -1.3655   -1.5759
            13  C8y C    -4.7759   -2.7414
            14  O1a O    -5.4586   -1.5586
            15  C8x C    -1.3655   -0.7828
            16  C8x C    -2.0414    0.4034
            17  O2a O    -5.4586   -3.1379
            18  C8y C    -0.6793   -0.3897
            19  C8x C    -1.3586    0.7966
            20  C1a C    -6.1379   -2.7483
            21  O2a O    -0.0034   -0.7862
            22  C8y C    -0.6759    0.3966
            23  C8y C     0.6759   -0.3966
            24  O1a O     0.0034    0.7862
            25  C8x C     0.6793    0.3897
            26  C8x C     1.3586   -0.7966
            27  C8x C     1.3655    0.7828
            28  C8x C     2.0414   -0.4034
            29  C8y C     2.0448    0.3862
            30  C1b C     2.7276    0.7724
            31  C1y C     2.7310    1.5621
            32  C8y C     3.4103    1.9552
            33  N1y N     2.0517    1.9586
            34  C8y C     3.4138    2.7414
            35  C8x C     4.0931    1.5586
            36  C1x C     2.0655    2.7414
            37  C1a C     1.3655    1.5759
            38  C8x C     4.0931    3.1379
            39  C1x C     2.7379    3.1414
            40  C8y C     4.7759    1.9552
            41  C8y C     4.7759    2.7414
            42  O1a O     5.4586    1.5586
            43  O2a O     5.4586    3.1379
            44  C1a C     6.1379    2.7483
BOND        49
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1 #Up
            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    6  12 1
            12    7  13 1
            13    9  14 1
            14   10  15 2
            15   10  16 1
            16   13  17 1
            17   15  18 1
            18   16  19 2
            19   17  20 1
            20   18  21 1
            21   18  22 2
            22   21  23 1
            23   22  24 1
            24   23  25 2
            25   23  26 1
            26   25  27 1
            27   26  28 2
            28   27  29 2
            29   29  30 1
            30   31  30 1 #Down
            31   31  32 1
            32   31  33 1
            33   32  34 1
            34   32  35 2
            35   33  36 1
            36   33  37 1
            37   34  38 2
            38   34  39 1
            39   35  40 1
            40   38  41 1
            41   40  42 1
            42   41  43 1
            43   43  44 1
            44    8  11 1
            45    9  13 2
            46   19  22 1
            47   28  29 1
            48   36  39 1
            49   40  41 2


entry: C05178
formula: C19H23NO4
name:
--- 
- (R)-Reticuline
- (+)-Reticuline
- (1R)-1,2,3,4-Tetrahydro-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6- methoxy-2-methyl-7-isoquinolinol

kcf:
ATOM        24
            1   C8y C    -0.8276   -0.6207
            2   C1y C    -0.1241   -0.1897
            3   C8y C    -0.8000   -1.4483
            4   C8x C    -1.5517   -0.2310
            5   C1b C    -0.1517    0.6345
            6   N1y N     0.6069   -0.5724
            7   C8x C    -1.5035   -1.8862
            8   C1x C    -0.0690   -1.8414
            9   C8y C    -2.2621   -0.6621
            10  C8y C     0.5724    1.0517
            11  C1x C     0.6345   -1.4000
            12  C1a C     1.3069   -0.1345
            13  C8y C    -2.2379   -1.4931
            14  O1a O    -2.9897   -0.2759
            15  C8x C     1.2897    0.6379
            16  C8x C     0.5690    1.8793
            17  O2a O    -2.9414   -1.9310
            18  C8y C     2.0035    1.0586
            19  C8x C     1.2828    2.2931
            20  C1a C    -3.6724   -1.5379
            21  C8y C     2.0000    1.8828
            22  O1a O     2.7138    0.6276
            23  O2a O     2.7138    2.2897
            24  C1a C     3.4345    1.8690
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1 #Up
            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    6  12 1
            12    7  13 1
            13    9  14 1
            14   10  15 2
            15   10  16 1
            16   13  17 1
            17   15  18 1
            18   16  19 2
            19   17  20 1
            20   18  21 2
            21   18  22 1
            22   21  23 1
            23   23  24 1
            24    8  11 1
            25    9  13 2
            26   19  21 1


entry: C05179
name: --- - Salutaridine - 5,6,8,14-Tetradehydro-4-hydroxy-3,6-dimethoxy-17-methyl-morphinan-7- one
formula: C19H21NO4
kcf:
ATOM        24
            1   C1z C    -0.0862   -0.2448
            2   C8y C    -0.0862    0.5621
            3   C2y C     0.6069   -0.6517
            4   C2x C    -0.7862   -0.6414
            5   C1x C     0.6069    0.1655
            6   C8y C     0.6103    0.9621
            7   C8y C    -0.7862    0.9621
            8   C1y C     1.3069   -0.2483
            9   C2x C     0.6034   -1.4552
            10  C2y C    -0.7931   -1.4448
            11  C1x C     2.0000    0.1552
            12  C1x C     1.3103    0.5552
            13  C8x C     0.6103    1.7690
            14  C8y C    -0.7862    1.7690
            15  O1a O    -1.4862    0.5552
            16  N1y N     2.0069   -0.6552
            17  C5x C    -0.0966   -1.8517
            18  O2a O    -1.4931   -1.8448
            19  C8x C    -0.0828    2.1759
            20  O2a O    -1.4862    2.1759
            21  C1a C     2.7862   -0.4414
            22  O5x O    -0.1034   -2.6621
            23  C1a C    -2.1897   -1.4379
            24  C1a C    -2.1862    1.7724
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 2
            9     4  10 2
            10    5  11 1
            11    6  12 1
            12    6  13 2
            13    7  14 1
            14    7  15 1
            15    8  16 1 #Up
            16    9  17 1
            17   10  18 1
            18   13  19 1
            19   14  20 1
            20   16  21 1
            21   17  22 2
            22   18  23 1
            23   20  24 1
            24    8  12 1
            25   10  17 1
            26   11  16 1
            27   14  19 2


entry: C05189
name: --- - Protopine
formula: C20H19NO5
kcf:
ATOM        26
            1   C8y C     1.2621    0.6379
            2   C8y C     1.9621    1.0414
            3   C8y C     0.5586    1.0483
            4   C1x C     1.2552   -0.1690
            5   C8y C     1.9621    1.8517
            6   O2x O     2.7310    0.7931
            7   C1x C    -0.1414    0.6448
            8   C8x C     0.5655    1.8552
            9   N1y N     0.5483   -0.5690
            10  C8x C     1.2759    2.2517
            11  O2x O     2.7276    2.1034
            12  C1x C     3.2000    1.4414
            13  C5x C    -0.1379   -0.1690
            14  C1x C     0.5379   -1.3724
            15  C1a C     1.5517   -1.1586
            16  C8y C    -0.8345   -0.5724
            17  O5x O    -1.0103    0.3379
            18  C1x C    -0.1690   -1.7724
            19  C8y C    -0.8310   -1.3862
            20  C8x C    -1.5241   -0.1690
            21  C8x C    -1.5310   -1.7897
            22  C8y C    -2.2276   -0.5724
            23  C8y C    -2.2310   -1.3828
            24  O2x O    -3.0069   -0.3207
            25  O2x O    -3.0138   -1.6207
            26  C1x C    -3.4793   -0.9759
BOND        30
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14    9  15 1
            15   13  16 1
            16   13  17 2
            17   14  18 1
            18   16  19 2
            19   16  20 1
            20   19  21 1
            21   20  22 2
            22   21  23 2
            23   22  24 1
            24   23  25 1
            25   24  26 1
            26    8  10 2
            27   11  12 1
            28   18  19 1
            29   22  23 1
            30   25  26 1


entry: C05190
name: --- - 6-Hydroxyprotopine
formula: C20H19NO6
kcf:
ATOM        27
            1   C8y C     1.2172    0.7034
            2   C8y C     1.9172    1.1069
            3   C8y C     0.5103    1.1138
            4   C1x C     1.2103   -0.1034
            5   C8y C     1.9138    1.9172
            6   O2x O     2.6862    0.8621
            7   C1x C    -0.1862    0.7103
            8   C8x C     0.5207    1.9241
            9   N1y N     0.5000   -0.5034
            10  C8x C     1.2276    2.3172
            11  O2x O     2.6828    2.1690
            12  C1x C     3.1517    1.5069
            13  C5x C    -0.1828   -0.1034
            14  C1y C     0.4931   -1.3069
            15  C1a C     1.5069   -1.0897
            16  C8y C    -0.8793   -0.5069
            17  O5x O    -1.0586    0.4069
            18  C1x C    -0.2172   -1.7069
            19  O1a O     1.2034   -1.7276
            20  C8y C    -0.8793   -1.3207
            21  C8x C    -1.5690   -0.1034
            22  C8x C    -1.5759   -1.7241
            23  C8y C    -2.2724   -0.5069
            24  C8y C    -2.2759   -1.3172
            25  O2x O    -3.0552   -0.2552
            26  O2x O    -3.0621   -1.5552
            27  C1x C    -3.5276   -0.9103
BOND        31
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14    9  15 1
            15   13  16 1
            16   13  17 2
            17   14  18 1
            18   14  19 1
            19   16  20 2
            20   16  21 1
            21   20  22 1
            22   21  23 2
            23   22  24 2
            24   23  25 1
            25   24  26 1
            26   25  27 1
            27    8  10 2
            28   11  12 1
            29   18  20 1
            30   23  24 1
            31   26  27 1


entry: C05191
formula: C20H15NO4
name:
--- 
- Dihydrosanguinarine
- 13,14-Dihydro-13-methyl-[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5- i]phenanthridine

kcf:
ATOM        25
            1   C8y C    15.9690   -9.2439
            2   C8y C    15.2553   -9.6547
            3   C8y C    16.6868   -9.6701
            4   C8x C    15.9829   -8.4223
            5   C8y C    15.2399  -10.4777
            6   C8x C    14.5389   -9.2299
            7   C8y C    17.4005   -9.2663
            8   N1y N    16.6798  -10.4987
            9   C8x C    16.7022   -8.0185
            10  C1x C    15.9577  -10.9039
            11  C8x C    13.8182   -9.6477
            12  C8y C    17.4144   -8.4391
            13  C8x C    18.1043   -9.6855
            14  C1a C    17.3976  -10.9110
            15  C8x C    18.1268   -8.0409
            16  C8y C    18.8222   -9.2761
            17  C8y C    18.8361   -8.4531
            18  O2x O    19.5975   -9.5454
            19  O2x O    19.6200   -8.2176
            20  C1x C    20.0938   -8.8878
            21  C8y C    14.5239  -10.8990
            22  C8y C    13.8112  -10.4763
            23  O2x O    13.1889  -11.0235
            24  C1x C    13.5171  -11.7843
            25  O2x O    14.3421  -11.7074
BOND        30
            1     2   6 1
            2     3   7 1
            3     3   8 1
            4     4   9 2
            5     5  21 1
            6     5  10 1
            7     6  11 2
            8     7  12 2
            9     7  13 1
            10    8  14 1
            11   12  15 1
            12   13  16 2
            13   15  17 2
            14   16  18 1
            15   17  19 1
            16   18  20 1
            17    8  10 1
            18    9  12 1
            19   11  22 1
            20   16  17 1
            21   19  20 1
            22    1   2 1
            23    1   3 2
            24    1   4 1
            25    2   5 2
            26   21  22 2
            27   22  23 1
            28   23  24 1
            29   24  25 1
            30   25  21 1


entry: C05193
name: --- - 12-Hydroxydihydrochelirubine - 12-Hydroxychelirubine
formula: C21H17NO6
kcf:
ATOM        28
            1   C8y C    14.8106   -7.4814
            2   C8y C    14.0970   -7.8922
            3   C8y C    15.5285   -7.9076
            4   C8x C    14.8246   -6.6598
            5   C8y C    14.0816   -8.7152
            6   C8y C    13.3806   -7.4674
            7   C8y C    16.2421   -7.5038
            8   N1y N    15.5214   -8.7362
            9   C8y C    15.5439   -6.2560
            10  C1x C    14.7994   -9.1414
            11  C8x C    12.6599   -7.8852
            12  O2a O    13.3861   -6.6444
            13  C8y C    16.2561   -6.6766
            14  C8x C    16.9460   -7.9230
            15  C1a C    16.2393   -9.1485
            16  C1a C    12.6682   -6.2307
            17  C8x C    16.9684   -6.2784
            18  C8y C    17.6638   -7.5136
            19  C8y C    17.6778   -6.6906
            20  O2x O    18.4392   -7.7829
            21  O2x O    18.4616   -6.4551
            22  C1x C    18.9355   -7.1253
            23  C8y C    13.3655   -9.1365
            24  C8y C    12.6528   -8.7138
            25  O2x O    12.0305   -9.2610
            26  C1x C    12.3588  -10.0218
            27  O2x O    13.1838   -9.9449
            28  O1a O    15.5529   -5.4310
BOND        33
            1     3   7 1
            2     3   8 1
            3     4   9 2
            4     5  23 1
            5     5  10 1
            6     6  11 2
            7     6  12 1
            8     7  13 2
            9     7  14 1
            10    8  15 1
            11   12  16 1
            12   13  17 1
            13   14  18 2
            14   17  19 2
            15   18  20 1
            16   19  21 1
            17   20  22 1
            18    8  10 1
            19    9  13 1
            20   11  24 1
            21   18  19 1
            22   21  22 1
            23    1   2 1
            24    1   3 2
            25    1   4 1
            26    2   5 2
            27   23  24 2
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   27  23 1
            32    2   6 1
            33    9  28 1


entry: C05194
formula: C21H17NO5
name:
--- 
- Dihydrochelirubine
- 13,14-Dihydro-5-methoxy-13-methyl-[1,3]benzodioxolo[5,6-c]-1,3- dioxolo[4,5-i]phenanthridine

kcf:
ATOM        27
            1   C8y C    15.6523  -13.4814
            2   C8y C    14.9386  -13.8922
            3   C8y C    16.3701  -13.9076
            4   C8x C    15.6663  -12.6598
            5   C8y C    14.9232  -14.7152
            6   C8y C    14.2222  -13.4674
            7   C8y C    17.0838  -13.5038
            8   N1y N    16.3631  -14.7362
            9   C8x C    16.3855  -12.2560
            10  C1x C    15.6411  -15.1414
            11  C8x C    13.5015  -13.8852
            12  O2a O    14.2277  -12.6444
            13  C8y C    17.0978  -12.6766
            14  C8x C    17.7877  -13.9230
            15  C1a C    17.0809  -15.1485
            16  C1a C    13.5099  -12.2307
            17  C8x C    17.8101  -12.2784
            18  C8y C    18.5055  -13.5136
            19  C8y C    18.5195  -12.6906
            20  O2x O    19.2809  -13.7829
            21  O2x O    19.3033  -12.4551
            22  C1x C    19.7772  -13.1253
            23  C8y C    14.2072  -15.1365
            24  C8y C    13.4945  -14.7138
            25  O2x O    12.8722  -15.2610
            26  C1x C    13.2004  -16.0218
            27  O2x O    14.0254  -15.9449
BOND        32
            1     2   6 1
            2     3   7 1
            3     3   8 1
            4     4   9 2
            5     5  23 1
            6     5  10 1
            7     6  11 2
            8     6  12 1
            9     7  13 2
            10    7  14 1
            11    8  15 1
            12   12  16 1
            13   13  17 1
            14   14  18 2
            15   17  19 2
            16   18  20 1
            17   19  21 1
            18   20  22 1
            19    8  10 1
            20    9  13 1
            21   11  24 1
            22   18  19 1
            23   21  22 1
            24    1   2 1
            25    1   3 2
            26    1   4 1
            27    2   5 2
            28   23  24 2
            29   24  25 1
            30   25  26 1
            31   26  27 1
            32   27  23 1


entry: C05195
name: --- - 3-Hydroxybenzoyl-CoA
formula: C28H40N7O18P3S
kcf:
ATOM        57
            1   N4y N     0.2172    2.7552
            2   C1y C    -0.0793    1.5172
            3   C8y C    -1.0345    2.7552
            4   C8x C     0.2172    3.4759
            5   O2x O    -0.6724    1.9414
            6   C1y C    -0.3000    0.8448
            7   C8y C    -1.0345    3.4759
            8   N5x N    -1.6552    2.3897
            9   N5x N    -0.4069    3.8379
            10  C1y C    -1.2517    1.5276
            11  C1y C    -1.0276    0.8448
            12  O1a O     0.1207    0.2724
            13  C8y C    -1.6552    3.8310
            14  C8x C    -2.2759    2.7552
            15  C1b C    -1.9172    1.7345
            16  O2b O    -1.3862    0.3379
            17  N5x N    -2.2759    3.4759
            18  N1a N    -1.6586    4.5414
            19  O2b O    -2.8931    1.2793
            20  P1b P    -2.1448    0.3414
            21  P1b P    -4.0310    1.2655
            22  O1c O    -2.8448    0.3241
            23  O1c O    -2.2034    1.1103
            24  O3b O    -2.1517   -0.3759
            25  O2c O    -4.0345   -0.2448
            26  O1c O    -4.0276    1.9828
            27  O3b O    -4.7448    1.2793
            28  P1b P    -4.0276   -1.7000
            29  O2b O    -3.2862   -1.6862
            30  O1c O    -4.0414   -2.5448
            31  O3b O    -4.7414   -1.6897
            32  C1b C    -2.6690   -1.3276
            33  C1d C    -2.0517   -1.6897
            34  C1c C    -1.1310   -1.2966
            35  C1a C    -2.0448   -2.3276
            36  C1a C    -2.0414   -1.0103
            37  C5a C    -0.5103   -1.6552
            38  O1a O    -1.1310   -0.5862
            39  N1b N     0.1034   -1.2966
            40  O5a O    -0.5103   -2.3655
            41  C1b C     0.7207   -1.6552
            42  C1b C     1.3379   -1.2966
            43  C5a C     1.9552   -1.6552
            44  N1b N     2.5759   -1.2966
            45  O5a O     1.9552   -2.3655
            46  C1b C     3.1897   -1.6552
            47  C1b C     3.8069   -1.2966
            48  S2a S     4.4207   -1.6552
            49  C5a C     5.0414   -1.2931
            50  C8y C     5.6586   -1.6517
            51  O5a O     5.0414   -0.5828
            52  C8x C     6.2724   -1.2828
            53  C8x C     5.6586   -2.3690
            54  C8y C     6.9000   -1.6517
            55  C8x C     6.2724   -2.7241
            56  C8x C     6.9000   -2.3690
            57  O1a O     7.5310   -1.2897
BOND        60
            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 2
            52   50  53 1
            53   52  54 1
            54   53  55 2
            55   54  56 2
            56   54  57 1
            57    7   9 1
            58   10  11 1
            59   14  17 1
            60   55  56 1


entry: C05198
name: --- - 5'-Deoxyadenosine
formula: C10H13N5O3
kcf:
ATOM        18
            1   N4y N    26.7211  -26.7288
            2   C8y C    26.9077  -25.4578
            3   C1y C    25.4189  -27.2132
            4   C8x C    27.7254  -27.5599
            5   C8y C    28.1209  -24.9957
            6   N5x N    25.9166  -24.6314
            7   C1y C    24.9879  -28.5820
            8   O2x O    24.2814  -26.4178
            9   N5x N    28.9430  -27.0932
            10  C8y C    28.3119  -23.6892
            11  C8x C    26.1078  -23.3249
            12  C1y C    23.5791  -28.5820
            13  O1a O    25.7923  -29.7373
            14  C1y C    23.1392  -27.2132
            15  N5x N    27.3032  -22.8626
            16  N1a N    29.6006  -23.2004
            17  O1a O    22.7792  -29.7373
            18  C1a C    21.8283  -26.7288
BOND        20
            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   10  15 2
            15   10  16 1
            16   12  17 1 #Down
            17   14  18 1 #Up
            18    5   9 1
            19   11  15 1
            20   12  14 1


entry: C05200
name: --- - 3-Hexaprenyl-4,5-dihydroxybenzoate
formula: C37H54O4
kcf:
ATOM        41
            1   C1b C    21.6445   -9.2375
            2   C2b C    22.3590   -8.8250
            3   C2c C    23.0734   -9.2375
            4   C1b C    23.7879   -8.8250
            5   C1a C    23.0734  -10.0625
            6   C1b C    24.5024   -9.2375
            7   C1b C    18.7866   -9.2375
            8   C2b C    19.5011   -8.8250
            9   C2c C    20.2155   -9.2375
            10  C1b C    20.9300   -8.8250
            11  C1a C    20.2155  -10.0625
            12  C1b C    15.9287   -9.2375
            13  C2b C    16.6432   -8.8250
            14  C2c C    17.3577   -9.2375
            15  C1b C    18.0721   -8.8250
            16  C1a C    17.3577  -10.0625
            17  C1b C    13.0708   -9.2375
            18  C2b C    13.7853   -8.8250
            19  C2c C    14.4998   -9.2375
            20  C1b C    15.2142   -8.8250
            21  C1a C    14.4998  -10.0625
            22  C1b C    10.2167   -9.2375
            23  C2b C    10.9311   -8.8250
            24  C8y C     9.5022   -8.8250
            25  C2c C    11.6456   -9.2375
            26  C1b C    12.3601   -8.8250
            27  C1a C    11.6456  -10.0625
            28  C2b C    25.2168   -8.8250
            29  C2c C    25.9313   -9.2375
            30  C1a C    26.6458   -8.8250
            31  C1a C    25.9313  -10.0625
            32  C8x C     9.5018   -7.9961
            33  C8y C     8.7915   -9.2341
            34  C8y C     8.7915   -7.5823
            35  C8y C     8.0708   -8.8237
            36  O1a O     8.7880  -10.0582
            37  C8x C     8.0708   -7.9961
            38  C6a C     8.7880   -6.7513
            39  O1a O     7.3570   -9.2306
            40  O6a O     8.0673   -6.3444
            41  O6a O     9.4984   -6.3444
BOND        41
            1    20  12 1
            2    10   1 1
            3     4   6 1
            4    22  23 1
            5     1   2 1
            6    22  24 1
            7    12  13 1
            8    23  25 2
            9     3   4 1
            10   25  26 1
            11   13  14 2
            12   25  27 1
            13   26  17 1
            14    7   8 1
            15    6  28 1
            16   14  15 1
            17   28  29 2
            18   29  30 1
            19   14  16 1
            20   29  31 1
            21   15   7 1
            22    8   9 2
            23    3   5 1
            24   17  18 1
            25    9  10 1
            26   18  19 2
            27    2   3 2
            28   19  20 1
            29    9  11 1
            30   19  21 1
            31   24  32 1
            32   24  33 2
            33   32  34 2
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   35  39 1
            39   38  40 1
            40   38  41 2
            41   35  37 2


entry: C05201
name: --- - (R,S)-Tetrahydrobenzylisoquinoline - (RS)-1-Benzyl-1,2,3,4-tetrahydroisoquinoline
formula: C16H17N
kcf:
ATOM        17
            1   C1y C    -0.0828   -0.1517
            2   C8y C    -0.8034   -0.5621
            3   C1b C    -0.0793    0.6828
            4   N1x N     0.6345   -0.5655
            5   C8y C    -0.8069   -1.3897
            6   C8x C    -1.5207   -0.1483
            7   C8y C     0.6345    1.1035
            8   C1x C     0.6310   -1.3966
            9   C1x C    -0.0897   -1.8103
            10  C8x C    -1.5207   -1.8069
            11  C8x C    -2.2414   -0.5621
            12  C8x C     1.3517    0.6897
            13  C8x C     0.6345    1.9310
            14  C8x C    -2.2414   -1.3897
            15  C8x C     2.0690    1.1000
            16  C8x C     1.3552    2.3448
            17  C8x C     2.0690    1.9276
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 2
            12    7  13 1
            13   10  14 1
            14   12  15 1
            15   13  16 2
            16   15  17 2
            17    8   9 1
            18   11  14 2
            19   16  17 1


entry: C05202
name: --- - 3'-Hydroxy-N-methyl-(S)-coclaurine - (S)-3'-Hydroxy-N-methylcoclaurine
formula: C18H21NO4
kcf:
ATOM        23
            1   C8y C     0.5000   -0.6483
            2   C1y C     1.2138   -0.2345
            3   C8y C     0.4966   -1.4759
            4   C8x C    -0.2172   -0.2310
            5   C1b C     1.2172    0.5966
            6   N1y N     1.9310   -0.6517
            7   C8x C    -0.2172   -1.8897
            8   C1x C     1.2069   -1.8931
            9   C8y C    -0.9379   -0.6483
            10  C8y C     0.5069    1.0103
            11  C1x C     1.9276   -1.4828
            12  C1a C     2.6517   -0.2379
            13  C8y C    -0.9379   -1.4759
            14  O1a O    -1.6552   -0.2310
            15  C8x C     0.5034    1.8414
            16  C8x C    -0.2069    0.5966
            17  O2a O    -1.6552   -1.8897
            18  C8y C    -0.2172    2.2552
            19  C8x C    -0.9276    1.0035
            20  C1a C    -2.3759   -1.4759
            21  C8y C    -0.9310    1.8345
            22  O1a O    -0.2207    3.0793
            23  O1a O    -1.6517    2.2483
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1 #Down
            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    6  12 1
            12    7  13 1
            13    9  14 1
            14   10  15 1
            15   10  16 2
            16   13  17 1
            17   15  18 2
            18   16  19 1
            19   17  20 1
            20   18  21 1
            21   18  22 1
            22   21  23 1
            23    8  11 1
            24    9  13 2
            25   19  21 2


entry: C05203
name: --- - 6-O-Methylnorlaudanosoline
formula: C17H19NO4
kcf:
ATOM        22
            1   C8y C    -0.6172   -0.5448
            2   C8y C    -0.6172   -1.3690
            3   C1y C     0.0966   -0.1310
            4   C8x C    -1.3310   -0.1310
            5   C8x C    -1.3310   -1.7828
            6   C1x C     0.0966   -1.7828
            7   C1b C     0.0966    0.6931
            8   N1x N     0.8138   -0.5448
            9   C8y C    -2.0483   -0.5448
            10  C8y C    -2.0483   -1.3690
            11  C1x C     0.8138   -1.3690
            12  C8y C     0.8103    1.1069
            13  O1a O    -2.7621   -0.1310
            14  O2a O    -2.7621   -1.7828
            15  C8x C     1.5276    0.6931
            16  C8x C     0.8103    1.9310
            17  C1a C    -3.4759   -1.3690
            18  C8y C     2.2414    1.1069
            19  C8x C     1.5276    2.3448
            20  C8y C     2.2414    1.9310
            21  O1a O     2.9552    0.6931
            22  O1a O     2.9552    2.3448
BOND        24
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    9  13 1
            13   10  14 1
            14   12  15 1
            15   12  16 2
            16   14  17 1
            17   15  18 2
            18   16  19 1
            19   18  20 1
            20   18  21 1
            21   20  22 1
            22    8  11 1
            23    9  10 1
            24   19  20 2


entry: C05204
name: --- - (S)-7,8,13,14-Tetrahydroprotoberberine - (S)-Tetrahydroprotoberberine
formula: C17H17N
kcf:
ATOM        18
            1   C1y C    28.8637  -20.9411
            2   C8y C    27.6524  -21.6398
            3   N1y N    30.0806  -21.6282
            4   C1x C    28.8521  -19.5435
            5   C8y C    27.6641  -23.0432
            6   C8x C    26.4413  -20.9351
            7   C1x C    31.2860  -20.9120
            8   C1x C    30.0923  -23.0258
            9   C8y C    30.0575  -18.8330
            10  C8x C    26.4413  -23.7536
            11  C1x C    28.8811  -23.7362
            12  C8x C    25.2242  -21.6339
            13  C8y C    31.2687  -19.5144
            14  C8x C    30.0399  -17.4471
            15  C8x C    25.2242  -23.0491
            16  C8x C    32.3924  -18.8097
            17  C8x C    31.2337  -16.7366
            18  C8x C    32.4449  -17.4121
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14   10  15 1
            15   13  16 1
            16   14  17 2
            17   16  18 2
            18    8  11 1
            19    9  13 2
            20   12  15 2
            21   17  18 1


entry: C05208
formula: C28H50NO7PR
name:
--- 
- 1-Alkyl-2-arachidonyl-sn-glycero-3-phosphocholine
- 1-Organyl-2-arachidonyl-sn-glycero-3-phosphocholine

kcf:
ATOM        38
            1   C2b C    -1.3667  -10.2500
            2   C1b C    -2.0852  -10.6740
            3   C1b C    -2.8164  -10.2648
            4   C2b C     0.8042  -10.2500
            5   C1b C     0.1018  -10.6447
            6   C2b C    -0.5764  -10.2500
            7   C1b C     4.5382  -10.6420
            8   C2b C     3.8392  -10.2432
            9   C2b C     3.0305  -10.2509
            10  C1b C     2.3469  -10.6455
            11  C2b C     1.6439  -10.2509
            12  C2b C     5.2583  -10.2208
            13  C1c C    10.4151  -10.6194
            14  C1b C    10.4082  -11.4570
            15  O7a O     9.5807  -10.6159
            16  C1b C    10.4151   -9.7818
            17  O2b O    11.0750  -11.9566
            18  C7a C     8.8895  -10.2137
            19  O2a O    11.1168   -9.3193
            20  P1b P    11.9137  -11.9566
            21  C1b C     8.1906  -10.6159
            22  O7a O     8.9005   -9.3980
            23  O2b O    12.7523  -11.9566
            24  O1c O    11.9240  -11.1168
            25  O3b O    11.9206  -12.7940
            26  C1b C     7.4995  -10.2212
            27  C1b C    13.1747  -12.6805
            28  C1b C     6.8005  -10.6194
            29  C1b C    14.0092  -12.6805
            30  C2b C     6.1017  -10.2212
            31  N1d N    14.4247  -13.4043 #+
            32  C1a C    15.2609  -13.3974
            33  C1a C    13.9389  -14.0930
            34  C1a C    14.8402  -14.1346
            35  R   R    11.8627   -9.6972
            36  C1b C    -3.5390  -10.6888
            37  C1b C    -4.2661  -10.2796
            38  C1a C    -4.9887  -10.7036
BOND        37
            1     9  10 1
            2    10  11 1
            3     1   2 1
            4     7  12 1
            5     2   3 1
            6    13  14 1
            7    13  15 1
            8    13  16 1
            9    14  17 1
            10   15  18 1
            11   16  19 1
            12   17  20 1
            13   18  21 1
            14   18  22 2
            15   20  23 1
            16   20  24 1
            17   20  25 2
            18   21  26 1
            19   23  27 1
            20   26  28 1
            21   27  29 1
            22   28  30 1
            23   29  31 1
            24   31  32 1
            25   31  33 1
            26   31  34 1
            27    4   5 1
            28   19  35 1
            29   30  12 2
            30   11   4 2
            31    6   1 2
            32    5   6 1
            33    3  36 1
            34    7   8 1
            35   36  37 1
            36    8   9 2
            37   37  38 1


entry: C05209
formula: C5H13NO6PR
name:
--- 
- 1-Alkyl-2-lyso-sn-glycero-3-phosphoethanolamine
- 1-Organyl-2-lyso-sn-glycero-3-phosphoethanolamine
- 1-Radyl-2-lyso-sn-glycero-3-phosphoethanolamine

kcf:
ATOM        14
            1   C1c C    10.1151   -5.8277
            2   C1b C    10.1082   -6.6570
            3   O1a O     9.2890   -5.8242
            4   C1b C    10.1151   -4.9985
            5   O2b O    10.7667   -7.1524
            6   O2a O    10.8085   -4.5401
            7   P1b P    11.5970   -7.1524
            8   O2b O    12.4273   -7.1524
            9   O1c O    11.6073   -6.3210
            10  O3b O    11.6039   -7.9815
            11  C1b C    12.8455   -7.8680
            12  C1b C    13.6717   -7.8680
            13  N1a N    14.0830   -8.5835
            14  R   R    11.5460   -4.9139
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     4   6 1
            6     5   7 1
            7     7   8 1
            8     7   9 1
            9     7  10 2
            10    8  11 1
            11   11  12 1
            12   12  13 1
            13    6  14 1


entry: C05210
formula: C25H43NO7PR
name:
--- 
- 1-Alkyl-2-arachidonyl-sn-glycero-3-phosphoethanolamine
- 1-Organyl-2-arachidonyl-sn-glycero-3-phosphoethanolamine

kcf:
ATOM        35
            1   C2b C    -1.4667  -10.7292
            2   C1b C    -2.1894  -11.1532
            3   C1b C    -2.9247  -10.7440
            4   C2b C     0.7125  -10.7292
            5   C1b C     0.0060  -11.1239
            6   C2b C    -0.6722  -10.7292
            7   C1b C     4.4674  -11.1212
            8   C2b C     3.7642  -10.7224
            9   C2b C     2.9513  -10.7301
            10  C1b C     2.2636  -11.1247
            11  C2b C     1.5564  -10.7301
            12  C2b C     5.1916  -10.7000
            13  C1c C    10.3734  -11.0986
            14  C1b C    10.3665  -11.9403
            15  O7a O     9.5349  -11.0951
            16  C1b C    10.3734  -10.2568
            17  O2b O    11.0375  -12.4441
            18  C7a C     8.8395  -10.6929
            19  O2a O    11.0793   -9.7901
            20  P1b P    11.8804  -12.4441
            21  C1b C     8.1364  -11.0951
            22  O7a O     8.8505   -9.8730
            23  O2b O    12.7231  -12.4441
            24  O1c O    11.8907  -11.6001
            25  O3b O    11.8873  -13.2857
            26  C1b C     7.4412  -10.7004
            27  C1b C    13.1455  -13.1722
            28  C1b C     6.7422  -11.0986
            29  C1b C    13.9842  -13.1722
            30  C2b C     6.0392  -10.7004
            31  N1a N    14.4039  -13.8960
            32  R   R    11.8294  -10.1722
            33  C1b C    -3.6515  -11.1680
            34  C1b C    -4.3828  -10.7588
            35  C1a C    -5.1095  -11.1828
BOND        34
            1     9  10 1
            2    10  11 1
            3     1   2 1
            4     7  12 1
            5     2   3 1
            6    13  14 1
            7    13  15 1
            8    13  16 1
            9    14  17 1
            10   15  18 1
            11   16  19 1
            12   17  20 1
            13   18  21 1
            14   18  22 2
            15   20  23 1
            16   20  24 1
            17   20  25 2
            18   21  26 1
            19   23  27 1
            20   26  28 1
            21   27  29 1
            22   28  30 1
            23   29  31 1
            24    4   5 1
            25   19  32 1
            26   30  12 2
            27   11   4 2
            28    6   1 2
            29    5   6 1
            30    3  33 1
            31    7   8 1
            32   33  34 1
            33    8   9 2
            34   34  35 1


entry: C05212
formula: C9H19NO7PR2
name:
--- 
- 1-Radyl-2-acyl-sn-glycero-3-phosphocholine
- 1-Organyl-2-acyl-sn-glycero-3-phosphocholine
- 2-Acyl-1-alkyl-sn-glycero-3-phosphocholine

kcf:
ATOM        20
            1   C1c C     3.0776  -11.0903
            2   C1b C     3.0707  -11.9195
            3   O7a O     2.2515  -11.0868
            4   C1b C     3.0776  -10.2610
            5   O2b O     3.7334  -12.4107
            6   O2a O     3.7752   -9.7984
            7   P1b P     4.5637  -12.4107
            8   O2b O     5.3940  -12.4107
            9   O1c O     4.5740  -11.5793
            10  O3b O     4.5706  -13.2398
            11  C1b C     5.8122  -13.1263
            12  C1b C     6.6383  -13.1263
            13  N1d N     7.0497  -13.8460 #+
            14  C1a C     7.8776  -13.8391
            15  C1a C     6.5722  -14.5263
            16  C1a C     7.4610  -14.5679
            17  R   R     4.5127  -10.1764
            18  C7a C     1.5375  -10.6667
            19  R   R     0.8208  -11.0833
            20  O7a O     1.5333   -9.8375
BOND        19
            1     1   4 1
            2     2   5 1
            3     4   6 1
            4     5   7 1
            5     7   8 1
            6     7   9 1
            7     7  10 2
            8     8  11 1
            9    11  12 1
            10   12  13 1
            11   13  14 1
            12   13  15 1
            13   13  16 1
            14    6  17 1
            15    3  18 1
            16    1   2 1
            17   18  19 1
            18    1   3 1
            19   18  20 2


entry: C05217
name: --- - 1-Radyl-2-acyl-sn-glycero-3-phospholipid - 1-Organyl-2-lyso-sn-glycero-3-phospholipid
formula: C3H7O6PR2
kcf:
ATOM        12
            1   C1c C     4.8318   -7.4610
            2   C1b C     4.8249   -8.2903
            3   O1a O     4.0057   -7.4575
            4   C1b C     4.8318   -6.6318
            5   O2b O     5.4834   -8.7857
            6   O2a O     5.5252   -6.1734
            7   P1b P     6.3137   -8.7857
            8   O2b O     7.1440   -8.7857
            9   O1c O     6.3240   -7.9543
            10  O3b O     6.3206   -9.6148
            11  R   R     7.5622   -9.5013
            12  R   R     6.2627   -6.5472
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     4   6 1
            6     5   7 1
            7     7   8 1
            8     7   9 1
            9     7  10 2
            10    8  11 1
            11    6  12 1


entry: C05218
name: --- - 1-Radyl-2-acetyl-sn-glycero-3-phospholipid - 1-Alkyl-2-acetyl-sn-glycero-3-phospholipid
formula: C5H9O7PR2
kcf:
ATOM        15
            1   C1c C     2.5693   -6.7235
            2   C1b C     2.5624   -7.5528
            3   O7a O     1.7432   -6.7200
            4   C1b C     2.5693   -5.8943
            5   O2b O     3.2209   -8.0482
            6   O2a O     3.2627   -5.4359
            7   P1b P     4.0512   -8.0482
            8   O2b O     4.8815   -8.0482
            9   O1c O     4.0615   -7.2168
            10  O3b O     4.0581   -8.8773
            11  R   R     5.2997   -8.7638
            12  R   R     4.0002   -5.8097
            13  C7a C     1.0292   -6.3042
            14  C1a C     0.3167   -6.7167
            15  O7a O     1.0302   -5.4792
BOND        14
            1     1   4 1
            2     2   5 1
            3     4   6 1
            4     5   7 1
            5     7   8 1
            6     7   9 1
            7     7  10 2
            8     8  11 1
            9     6  12 1
            10    3  13 1
            11    1   2 1
            12   13  14 1
            13    1   3 1
            14   13  15 2


entry: C05220
name: --- - 5,6,8,14-Tetradehydro-3,6-dimethoxy-17-methyl-morphinan-4,7-diol - Salutaridinol
formula: C19H23NO4
kcf:
ATOM        24
            1   C1z C    -0.0862   -0.2448
            2   C8y C    -0.0862    0.5621
            3   C2y C     0.6069   -0.6517
            4   C2x C    -0.7862   -0.6414
            5   C1x C     0.6069    0.1655
            6   C8y C     0.6103    0.9621
            7   C8y C    -0.7862    0.9621
            8   C1y C     1.3069   -0.2483
            9   C2x C     0.6034   -1.4552
            10  C2y C    -0.7931   -1.4448
            11  C1x C     2.0000    0.1552
            12  C1x C     1.3103    0.5552
            13  C8x C     0.6103    1.7690
            14  C8y C    -0.7862    1.7690
            15  O1a O    -1.4862    0.5552
            16  N1y N     2.0069   -0.6552
            17  C1y C    -0.0966   -1.8517
            18  O2a O    -1.4931   -1.8448
            19  C8x C    -0.0828    2.1759
            20  O2a O    -1.4862    2.1759
            21  C1a C     2.7862   -0.4414
            22  O1a O    -0.1034   -2.6621
            23  C1a C    -2.1897   -1.4379
            24  C1a C    -2.1862    1.7724
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 2
            9     4  10 2
            10    5  11 1
            11    6  12 1
            12    6  13 2
            13    7  14 1
            14    7  15 1
            15    8  16 1 #Up
            16    9  17 1
            17   10  18 1
            18   13  19 1
            19   14  20 1
            20   16  21 1
            21   17  22 1 #Down
            22   18  23 1
            23   20  24 1
            24    8  12 1
            25   10  17 1
            26   11  16 1
            27   14  19 2


entry: C05223
name: --- - Dodecanoyl-[acyl-carrier protein] - Dodecanoyl-[acp] - Lauroyl-[acyl-carrier protein]
formula: C12H23OSR
kcf:
ATOM        15
            1   C1b C     6.2927   -7.8267
            2   C1b C     7.0030   -7.4095
            3   C1b C     5.5754   -7.4095
            4   C1b C     7.7237   -7.8198
            5   C1b C     4.8616   -7.8267
            6   C5a C     8.4375   -7.4060
            7   C1b C     4.1409   -7.4164
            8   S2a S     9.1582   -7.8164
            9   O5a O     8.4341   -6.5750
            10  C1b C     3.4306   -7.8302
            11  R   R     9.9823   -7.8164
            12  C1b C     2.7099   -7.4164
            13  C1b C     1.9927   -7.8267
            14  C1b C     1.2720   -7.4095
            15  C1a C     0.5513   -7.8198
BOND        14
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     6   9 2
            9     7  10 1
            10    8  11 1
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1


entry: C05226
name: --- - N-Carbamoyl-D-amino acid
formula: C3H5N2O3R
kcf:
ATOM        9
            1   C6a C     7.8667   -5.0250
            2   O6a O     8.5811   -4.6083
            3   O6a O     7.1480   -4.6083
            4   C1c C     7.8667   -5.8542
            5   N1b N     7.1480   -6.2667
            6   R   R     8.5811   -6.2667
            7   C5a C     7.1480   -7.0958
            8   O5a O     6.4294   -7.5125
            9   N1a N     7.8667   -7.5125
BOND        8
            1     4   5 1 #Up
            2     1   3 2
            3     4   6 1
            4     1   2 1
            5     5   7 1
            6     1   4 1
            7     7   8 2
            8     7   9 1


entry: C05229
name: --- - Phaseollidin hydrate
formula: C20H22O5
kcf:
ATOM        25
            1   C1y C     0.4690    0.5931
            2   C1y C     0.4724    1.3966
            3   C8y C     1.1724    0.1897
            4   O2x O    -0.2207    0.1862
            5   C8y C    -0.9172    1.3966
            6   C1x C     1.1759    1.7931
            7   C8y C     1.8690    0.5931
            8   C8x C     1.1724   -0.6138
            9   C8y C    -0.9207    0.5966
            10  C8x C    -1.6138    1.8035
            11  O2x O     1.8690    1.4034
            12  C8x C     2.5655    0.1931
            13  C8x C     1.8724   -1.0172
            14  C8y C    -1.6207    0.1966
            15  C8x C    -2.3069    1.4069
            16  C8y C     2.5655   -0.6138
            17  C8y C    -2.3103    0.6034
            18  C1b C    -1.6241   -0.6103
            19  O1a O     3.2690   -1.0172
            20  O1a O    -3.0172    0.2034
            21  C1b C    -0.9276   -1.0138
            22  C1d C    -0.9241   -1.8207
            23  C1a C    -1.6276   -2.2241
            24  C1a C    -0.2241   -2.2241
            25  O1a O    -0.2138   -1.4000
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 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   14  18 1
            18   16  19 1
            19   17  20 1
            20   18  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 1
            25    5   9 2
            26    7  11 1
            27   13  16 1
            28   15  17 1


entry: C05230
name: --- - Phaseollidin - (-)-Phaseollidin
formula: C20H20O4
kcf:
ATOM        24
            1   C1y C     0.4586    0.5345
            2   C1y C     0.4621    1.3379
            3   C8y C     1.1621    0.1310
            4   O2x O    -0.2310    0.1276
            5   C8y C    -0.9276    1.3379
            6   C1x C     1.1655    1.7345
            7   C8y C     1.8586    0.5345
            8   C8x C     1.1621   -0.6724
            9   C8y C    -0.9310    0.5379
            10  C8x C    -1.6241    1.7448
            11  O2x O     1.8586    1.3448
            12  C8x C     2.5552    0.1345
            13  C8x C     1.8621   -1.0759
            14  C8y C    -1.6310    0.1379
            15  C8x C    -2.3172    1.3483
            16  C8y C     2.5552   -0.6724
            17  C8y C    -2.3207    0.5448
            18  C1b C    -1.6345   -0.6690
            19  O1a O     3.2586   -1.0759
            20  O1a O    -3.0276    0.1448
            21  C2b C    -0.9379   -1.0724
            22  C2c C    -0.9345   -1.8793
            23  C1a C    -1.6379   -2.2828
            24  C1a C    -0.2345   -2.2828
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 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   14  18 1
            18   16  19 1
            19   17  20 1
            20   18  21 1
            21   21  22 2
            22   22  23 1
            23   22  24 1
            24    5   9 2
            25    7  11 1
            26   13  16 1
            27   15  17 1


entry: C05231
name: --- - L-3-Aminobutyryl-CoA
formula: C25H43N8O17P3S
kcf:
ATOM        54
            1   N4y N     4.1474  -10.6031
            2   C1y C     3.2625  -11.2012
            3   C8y C     5.4786  -10.6031
            4   C8x C     4.1474   -9.8320
            5   C1y C     3.0307  -11.9171
            6   O2x O     2.6335  -10.7487
            7   C8y C     5.4786   -9.8320
            8   N5x N     6.1428  -10.9943
            9   N5x N     4.8151   -9.4451
            10  C1y C     2.2527  -11.9171
            11  O1a O     3.4805  -12.5323
            12  C1y C     2.0148  -11.1908
            13  C8y C     6.1428   -9.4520
            14  C8x C     6.8098  -10.6031
            15  O2b O     1.8107  -12.5358
            16  C1b C     1.2988  -10.9701
            17  N5x N     6.8098   -9.8320
            18  N1a N     6.1393   -8.6956
            19  P1b P     1.0533  -12.4599
            20  O2b O     0.2581  -11.4570
            21  O1c O     1.1120  -11.7336
            22  O1c O     0.3098  -12.4772
            23  O3b O     1.0499  -13.2241
            24  P1b P    -0.9552  -11.4708
            25  O2c O    -0.9621  -13.1303
            26  O1c O    -0.9483  -10.5997
            27  O3b O    -1.7228  -11.4570
            28  P1b P    -0.9586  -14.6380
            29  O2b O    -0.1668  -14.6243
            30  O1c O    -0.9517  -15.3885
            31  O3b O    -1.7263  -14.6243
            32  C1b C     0.4898  -14.2401
            33  C1d C     1.1464  -14.6243
            34  C1c C     1.8072  -14.2401
            35  C1a C     1.1464  -15.3850
            36  C1a C     1.1395  -13.7807
            37  C5a C     2.4672  -14.6243
            38  O1a O     1.8072  -13.4835
            39  N1b N     3.1280  -14.2401
            40  O5a O     2.4672  -15.3850
            41  C1b C     3.7880  -14.6243
            42  C1b C     4.4447  -14.2401
            43  C5a C     5.1055  -14.6243
            44  N1b N     5.7655  -14.2401
            45  O5a O     5.1055  -15.3850
            46  C1b C     6.4263  -14.6243
            47  C1b C     7.0829  -14.2401
            48  S2a S     7.7430  -14.6243
            49  C5a C     8.4038  -14.2401
            50  C1b C     9.0603  -14.6243
            51  O5a O     8.4038  -13.4801
            52  C1c C     9.7246  -14.2401
            53  C1a C    10.3811  -14.6243
            54  N1a N     9.7266  -13.4727
BOND        56
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53    7   9 1
            54   10  12 1
            55   14  17 1
            56   52  54 1 #Up


entry: C05232
name: --- - (2S)-2-Methylacyl-CoA
formula: C24H39N7O17P3SR
kcf:
ATOM        53
            1   N4y N     4.0297  -14.3505
            2   C1y C     3.7207  -15.6552
            3   C8y C     2.7113  -14.3505
            4   C8x C     4.0297  -13.5889
            5   C1y C     3.4875  -16.3651
            6   O2x O     3.0943  -15.2102
            7   C8y C     2.7113  -13.5889
            8   N5x N     2.0539  -14.7370
            9   N5x N     3.3723  -13.2060
            10  C1y C     2.7182  -16.3651
            11  O1a O     3.9290  -16.9701
            12  C1y C     2.4858  -15.6448
            13  C8y C     2.0539  -13.2171
            14  C8x C     1.4033  -14.3505
            15  O2b O     2.3395  -16.9004
            16  C1b C     1.7793  -15.4254
            17  N5x N     1.4033  -13.5889
            18  N1a N     2.0539  -12.4682
            19  P1b P     1.5392  -16.8935
            20  O2b O     0.7569  -15.9125
            21  O1c O     0.8017  -16.9142
            22  O1c O     1.4764  -16.0829
            23  O3b O     1.5323  -17.6517
            24  P1b P    -0.4504  -15.9228
            25  O2c O    -0.4504  -17.5165
            26  O1c O    -0.4435  -15.1647
            27  O3b O    -1.2017  -15.9125
            28  P1b P    -0.4470  -19.0501
            29  O2b O     0.3395  -19.0329
            30  O1c O    -0.4573  -19.9374
            31  O3b O    -1.1983  -19.0363
            32  C1b C     0.9859  -18.6535
            33  C1d C     1.6365  -19.0363
            34  C1c C     2.6107  -18.6224
            35  C1a C     1.6469  -19.7076
            36  C1a C     1.6469  -18.3230
            37  C5a C     3.2647  -19.0053
            38  O1a O     2.6107  -17.8746
            39  N1b N     3.9117  -18.6224
            40  O5a O     3.2647  -19.7531
            41  C1b C     4.5658  -19.0053
            42  C1b C     5.2129  -18.6224
            43  C5a C     5.8669  -19.0053
            44  N1b N     6.5210  -18.6224
            45  O5a O     5.8669  -19.7531
            46  C1b C     7.1639  -19.0018
            47  C1b C     7.8180  -18.6224
            48  S2a S     8.4651  -19.0053
            49  C5a C     9.1156  -18.6190
            50  C1c C     9.7697  -18.9984
            51  O5a O     9.1156  -17.8711
            52  R   R    10.4239  -18.6194
            53  C1a C     9.7695  -19.7528
BOND        55
            1     1   3 1
            2     1   4 1
            3     2   5 1
            4     2   6 1
            5     3   7 2
            6     3   8 1
            7     4   9 2
            8     5  10 1
            9     5  11 1 #Down
            10    6  12 1
            11    7  13 1
            12    8  14 2
            13   10  15 1 #Down
            14   12  16 1 #Up
            15   13  17 2
            16   13  18 1
            17   15  19 1
            18   16  20 1
            19   19  21 1
            20   19  22 1
            21   19  23 2
            22   20  24 1
            23   24  25 1
            24   24  26 1
            25   24  27 2
            26   25  28 1
            27   28  29 1
            28   28  30 1
            29   28  31 2
            30   29  32 1
            31   32  33 1
            32   33  34 1
            33   33  35 1
            34   33  36 1
            35   34  37 1
            36   34  38 1
            37   37  39 1
            38   37  40 2
            39   39  41 1
            40   41  42 1
            41   42  43 1
            42   43  44 1
            43   43  45 2
            44   44  46 1
            45   46  47 1
            46   47  48 1
            47   48  49 1
            48   49  50 1
            49   49  51 2
            50    7   9 1
            51   10  12 1
            52   14  17 1
            53   50  52 1
            54    2   1 1 #Up
            55   50  53 1 #Down


entry: C05235
formula: C3H6O2
name:
--- 
- Hydroxyacetone
- Acetol
- 1-Hydroxy-2-propanone
- 2-Ketopropyl alcohol
- Acetone alcohol
- Pyruvinalcohol
- Pyruvic alcohol
- Methylketol

kcf:
ATOM        5
            1   C5a C    -0.3724    0.0000
            2   C1b C     0.5586    0.5414
            3   C1a C    -0.3724   -1.0793
            4   O5a O    -1.3241    0.5414
            5   O1a O     1.5103    0.0000
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1


entry: C05239
name: --- - 5-Aminoimidazole - Aminoimidazole - 4-Aminoimidazole
formula: C3H5N3
kcf:
ATOM        6
            1   C8y C    -0.4310   -0.1241
            2   C8x C    -0.4310    0.6241
            3   N4x N     0.2138   -0.5000
            4   N1a N    -1.0793   -0.5000
            5   N5x N     0.8655    0.6241
            6   C8x C     0.8655   -0.1241
BOND        6
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     5   6 2


entry: C05243
formula: C18H21NO3
name:
--- 
- (R)-N-Methylcoclaurine
- (R)-1,2,3,4-Tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2- methyl-7-isoquinolinol

kcf:
ATOM        22
            1   C8y C    -0.5552   -0.5034
            2   C1y C     0.1621   -0.0897
            3   C8y C    -0.5586   -1.3310
            4   C8x C    -1.2724   -0.0862
            5   C1b C     0.1655    0.7379
            6   N1y N     0.8759   -0.5103
            7   C8x C    -1.2724   -1.7448
            8   C1x C     0.1552   -1.7483
            9   C8y C    -1.9931   -0.5034
            10  C8y C     0.8793    1.1517
            11  C1x C     0.8724   -1.3379
            12  C1a C     1.5966   -0.0966
            13  C8y C    -1.9931   -1.3310
            14  O1a O    -2.7103   -0.0862
            15  C8x C     0.8897    1.9793
            16  C8x C     1.5931    0.7276
            17  O2a O    -2.7103   -1.7448
            18  C8x C     1.6103    2.3862
            19  C8x C     2.3172    1.1345
            20  C1a C    -3.4310   -1.3345
            21  C8y C     2.3241    1.9655
            22  O1a O     3.0483    2.3724
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1 #Up
            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    6  12 1
            12    7  13 1
            13    9  14 1
            14   10  15 2
            15   10  16 1
            16   13  17 1
            17   15  18 1
            18   16  19 2
            19   17  20 1
            20   18  21 2
            21   21  22 1
            22    8  11 1
            23    9  13 2
            24   19  21 1


entry: C05247
name: --- - 10-Hydroxydihydrosanguinarine
formula: C20H15NO5
kcf:
ATOM        26
            1   C8y C    15.6523  -13.8855
            2   C8y C    14.9386  -14.2964
            3   C8y C    16.3701  -14.3118
            4   C8x C    15.6663  -13.0640
            5   C8y C    14.9232  -15.1194
            6   C8y C    14.2222  -13.8716
            7   C8y C    17.0838  -13.9080
            8   N1y N    16.3631  -15.1404
            9   C8x C    16.3855  -12.6602
            10  C1x C    15.6411  -15.5456
            11  C8x C    13.5015  -14.2893
            12  O1a O    14.2277  -13.0486
            13  C8y C    17.0978  -13.0808
            14  C8x C    17.7877  -14.3272
            15  C1a C    17.0809  -15.5526
            16  C8x C    17.8101  -12.6826
            17  C8y C    18.5055  -13.9178
            18  C8y C    18.5195  -13.0948
            19  O2x O    19.2809  -14.1870
            20  O2x O    19.3033  -12.8593
            21  C1x C    19.7772  -13.5295
            22  C8y C    14.2072  -15.5406
            23  C8y C    13.4945  -15.1179
            24  O2x O    12.8722  -15.6652
            25  C1x C    13.2004  -16.4260
            26  O2x O    14.0254  -16.3491
BOND        31
            1     2   6 1
            2     3   7 1
            3     3   8 1
            4     4   9 2
            5     5  22 1
            6     5  10 1
            7     6  11 2
            8     6  12 1
            9     7  13 2
            10    7  14 1
            11    8  15 1
            12   13  16 1
            13   14  17 2
            14   16  18 2
            15   17  19 1
            16   18  20 1
            17   19  21 1
            18    8  10 1
            19    9  13 1
            20   11  23 1
            21   17  18 1
            22   20  21 1
            23    1   2 1
            24    1   3 2
            25    1   4 1
            26    2   5 2
            27   22  23 2
            28   23  24 1
            29   24  25 1
            30   25  26 1
            31   26  22 1


entry: C05252
formula: C9H15N5O8
name:
--- 
- 2-Amino-4-oxo-4-alpha-hydroxy-6-(erythro-1',2',3'-Tri- hydroxypropyl)-5,6,7,8-tetrahydroxypterin

kcf:
ATOM        22
            1   C8y C    -0.9759    0.2310
            2   C8y C    -0.9793   -0.6000
            3   N1y N    -0.2552    0.6379
            4   C8y C    -1.6931    0.6414
            5   N1y N    -0.2621   -1.0172
            6   N5x N    -1.6931   -1.0172
            7   C1z C     0.4621    0.2241
            8   O1b O    -0.2517    1.4690
            9   N4x N    -2.4103    0.2310
            10  O5x O    -1.6897    1.4724
            11  C1y C     0.4586   -0.6034
            12  O1b O    -0.2655   -1.8483
            13  C8y C    -2.4103   -0.6000
            14  C1c C     1.1724    0.6379
            15  O1a O     1.1724   -0.1897
            16  O1a O     1.1655   -1.0207
            17  N1a N    -3.1310   -1.0172
            18  C1c C     1.8897    0.2276
            19  O1a O     1.1690    1.4690
            20  C1b C     2.6034    0.6379
            21  O1a O     2.6034   -0.1897
            22  O1a O     3.3207    0.2276
BOND        23
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    7  14 1
            14    7  15 1
            15   11  16 1
            16   13  17 1
            17   14  18 1
            18   14  19 1
            19   18  20 1
            20   18  21 1
            21   20  22 1
            22    7  11 1
            23    9  13 1


entry: C05253
name: --- - 2-Amino-4-oxo-6-(1',2',3'-trihydroxypropyl)-diquinoid-7,8- dihydroxypterin
formula: C9H15N5O6
kcf:
ATOM        20
            1   C8y C    -0.8931    0.3138
            2   C8y C    -0.8966   -0.5138
            3   N1x N    -0.1724    0.7241
            4   C8y C    -1.6103    0.7276
            5   N1y N    -0.1793   -0.9345
            6   N5x N    -1.6103   -0.9310
            7   C1y C     0.5448    0.3069
            8   N4x N    -2.3310    0.3138
            9   O5x O    -1.6103    1.5552
            10  C1y C     0.5414   -0.5207
            11  O1b O    -0.1828   -1.7621
            12  C8y C    -2.3310   -0.5138
            13  C1c C     1.2517    0.7241
            14  O1a O     1.2483   -0.9345
            15  N1a N    -3.0483   -0.9310
            16  C1c C     1.9690    0.3103
            17  O1a O     1.2517    1.5517
            18  C1b C     2.6862    0.7241
            19  O1a O     1.9690   -0.5138
            20  O1a O     3.4034    0.3103
BOND        21
            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 1
            11    6  12 2
            12    7  13 1
            13   10  14 1
            14   12  15 1
            15   13  16 1
            16   13  17 1
            17   16  18 1
            18   16  19 1
            19   18  20 1
            20    7  10 1
            21    8  12 1


entry: C05254
name: --- - 2-Amino-4-oxo-6-(erythro-1',2',3'-trihydroxypropyl)-7,8- dihydroxypteridine triphosphate
formula: C9H16N5O15P3
kcf:
ATOM        32
            1   C8y C    -3.1828   -0.6345
            2   C8y C    -3.1793    0.1931
            3   N1y N    -2.4655   -1.0552
            4   N5x N    -3.8966   -1.0517
            5   N2x N    -2.4586    0.6034
            6   C8y C    -3.8966    0.6069
            7   C1y C    -1.7448   -0.6414
            8   O1b O    -2.4690   -1.8828
            9   C8y C    -4.6172   -0.6345
            10  C2y C    -1.7414    0.1897
            11  N4x N    -4.6172    0.1931
            12  O5x O    -3.8966    1.4379
            13  O1a O    -1.0345   -1.0621
            14  N1a N    -5.3345   -1.0517
            15  C1c C    -1.0345    0.6034
            16  C1c C    -0.3172    0.1931
            17  O1a O    -1.0379    1.4310
            18  C1b C     0.4000    0.6069
            19  O1a O    -0.3138   -0.6345
            20  O2b O     1.1172    0.2000
            21  P1b P     1.9448    0.2000
            22  O2c O     2.7759    0.2000
            23  O1c O     1.9414    1.0276
            24  O3b O     1.9414   -0.6310
            25  P1b P     3.6034    0.2000
            26  O2c O     4.4345    0.2000
            27  O1c O     3.6000    1.0276
            28  O3b O     3.6000   -0.6310
            29  P1b P     5.2621    0.2000
            30  O1c O     6.0931    0.2000
            31  O1c O     5.2586    1.0276
            32  O3b O     5.2586   -0.6310
BOND        33
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    6  11 1
            11    6  12 2
            12    7  13 1
            13    9  14 1
            14   10  15 1
            15   15  16 1
            16   15  17 1
            17   16  18 1
            18   16  19 1
            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    7  10 1
            33    9  11 1


entry: C05255
name: --- - 2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine
formula: C9H9N5O5
kcf:
ATOM        19
            1   C8y C    -0.7172    0.3310
            2   C8y C    -0.7207   -0.5000
            3   N2x N     0.0034    0.7414
            4   C8y C    -1.4310    0.7414
            5   N1y N    -0.0034   -0.9172
            6   N5x N    -1.4310   -0.9138
            7   C2y C     0.7207    0.3241
            8   N4x N    -2.1517    0.3310
            9   O5x O    -1.4310    1.5724
            10  C1y C     0.7172   -0.5034
            11  O1b O    -0.0069   -1.7483
            12  C8y C    -2.1517   -0.5000
            13  C5a C     1.4345    0.7379
            14  O1a O     1.4345   -0.9241
            15  N1a N    -2.8655   -0.9172
            16  C5a C     2.1517    0.3310
            17  O5a O     1.4310    1.5690
            18  C1a C     2.8655    0.7414
            19  O5a O     2.1517   -0.5000
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     4   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13   10  14 1
            14   12  15 1
            15   13  16 1
            16   13  17 2
            17   16  18 1
            18   16  19 2
            19    7  10 1
            20    8  12 1


entry: C05258
name: --- - (S)-3-Hydroxyhexadecanoyl-CoA
formula: C37H66N7O18P3S
kcf:
ATOM        66
            1   C1b C    13.1760  -11.0527
            2   C1b C    13.8905  -10.6402
            3   C1b C    14.6049  -11.0527
            4   C1b C    15.3194  -10.6402
            5   C1b C    16.0339  -11.0527
            6   C1b C    16.7484  -10.6402
            7   C1b C    17.4628  -11.0527
            8   C1b C    18.1773  -10.6402
            9   C1b C    18.8918  -11.0527
            10  C1b C    19.6062  -10.6402
            11  C1b C    20.3207  -11.0527
            12  C1b C    21.0352  -10.6402
            13  C1a C    21.7497  -11.0527
            14  N4y N     6.2774   -6.3263
            15  C1y C     5.9635   -7.6456
            16  C8y C     4.9547   -6.3263
            17  C8x C     6.2850   -5.5617
            18  O2x O     5.3425   -7.1922
            19  C1y C     5.7330   -8.3617
            20  C8y C     4.9547   -5.5617
            21  N5x N     4.2882   -6.7210
            22  N5x N     5.6178   -5.1850
            23  C1y C     4.7208   -7.6318
            24  C1y C     4.9616   -8.3617
            25  O1a O     6.1836   -8.9724
            26  C8y C     4.2882   -5.1948
            27  C8x C     3.6320   -6.3263
            28  C1b C     4.0122   -7.4116
            29  O2b O     4.5780   -8.9061
            30  N5x N     3.6320   -5.5617
            31  N1a N     4.2882   -4.4309
            32  O2b O     2.9717   -7.9043
            33  P1b P     3.7713   -8.9027
            34  P1b P     1.7642   -7.9181
            35  O1c O     3.8238   -8.1762
            36  O1c O     3.0241   -8.9165
            37  O3b O     3.7644   -9.6603
            38  O2c O     1.7642   -9.5203
            39  O1c O     1.7711   -7.1501
            40  O3b O     1.0031   -7.9043
            41  P1b P     1.7677  -11.0741
            42  O2b O     2.5597  -11.0527
            43  O1c O     1.7573  -11.9677
            44  O3b O     1.0066  -11.0561
            45  C1b C     3.2091  -10.6760
            46  C1d C     3.8728  -11.0527
            47  C1c C     4.5290  -10.6760
            48  C1a C     3.8583  -11.7268
            49  C1a C     3.8514  -10.2710
            50  C5a C     5.1817  -11.0527
            51  O1a O     4.5290   -9.9150
            52  N1b N     5.8414  -10.6760
            53  O5a O     5.1817  -11.8138
            54  C1b C     6.4941  -11.0527
            55  C1b C     7.1537  -10.6760
            56  C5a C     7.8140  -11.0527
            57  N1b N     8.4668  -10.6760
            58  O5a O     7.8140  -11.8138
            59  C1b C     9.1264  -11.0527
            60  C1b C     9.7757  -10.6725
            61  S2a S    10.4353  -11.0527
            62  C5a C    11.0811  -10.6794
            63  C1b C    11.7373  -11.0527
            64  O5a O    11.0811   -9.9219
            65  C1c C    12.3901  -10.6794
            66  O1a O    12.3901   -9.9219
BOND        68
            1     3   4 1
            2     7   8 1
            3     8   9 1
            4     4   5 1
            5     9  10 1
            6     2   3 1
            7    10  11 1
            8     5   6 1
            9    11  12 1
            10    1   2 1
            11   12  13 1
            12    6   7 1
            13   15  14 1 #Up
            14   14  16 1
            15   14  17 1
            16   15  18 1
            17   15  19 1
            18   16  20 2
            19   16  21 1
            20   17  22 2
            21   18  23 1
            22   19  24 1
            23   19  25 1 #Down
            24   20  26 1
            25   21  27 2
            26   23  28 1 #Up
            27   24  29 1 #Down
            28   26  30 2
            29   26  31 1
            30   28  32 1
            31   29  33 1
            32   32  34 1
            33   33  35 1
            34   33  36 1
            35   33  37 2
            36   34  38 1
            37   34  39 1
            38   34  40 2
            39   38  41 1
            40   41  42 1
            41   41  43 1
            42   41  44 2
            43   42  45 1
            44   45  46 1
            45   46  47 1
            46   46  48 1
            47   46  49 1
            48   47  50 1
            49   47  51 1
            50   50  52 1
            51   50  53 2
            52   52  54 1
            53   54  55 1
            54   55  56 1
            55   56  57 1
            56   56  58 2
            57   57  59 1
            58   59  60 1
            59   60  61 1
            60   61  62 1
            61   62  63 1
            62   62  64 2
            63   63  65 1
            64   65  66 1 #Up
            65   20  22 1
            66   23  24 1
            67   27  30 1
            68    1  65 1


entry: C05259
name: --- - 3-Oxopalmitoyl-CoA - 3-Ketopalmitoyl-CoA - 3-Oxohexadecanoyl-CoA
formula: C37H64N7O18P3S
kcf:
ATOM        66
            1   N4y N    -0.9034    2.0690
            2   C1y C    -1.0690    1.0138
            3   C8y C    -1.6897    2.0690
            4   C8x C    -0.9000    2.5241
            5   O2x O    -1.4379    1.2828
            6   C1y C    -1.2034    0.5897
            7   C8y C    -1.6897    2.5241
            8   N5x N    -2.0828    1.8379
            9   N5x N    -1.2931    2.7552
            10  C1y C    -1.8103    1.0207
            11  C1y C    -1.6655    0.5897
            12  O1a O    -0.9414    0.2241
            13  C8y C    -2.0828    2.7483
            14  C8x C    -2.4759    2.0690
            15  C1b C    -2.2345    1.1517
            16  O2b O    -1.9000    0.2655
            17  N5x N    -2.4759    2.5241
            18  N1a N    -2.0828    3.2000
            19  O2b O    -2.8517    0.8621
            20  P1b P    -2.3793    0.2690
            21  P1b P    -3.5724    0.8552
            22  O1c O    -2.3448    0.6966
            23  O1c O    -2.8172    0.2586
            24  O3b O    -2.3724   -0.1172
            25  O2c O    -3.5724   -0.1034
            26  O1c O    -3.5793    1.2931
            27  O3b O    -4.0241    0.8621
            28  P1b P    -3.5690   -1.0241
            29  O2b O    -3.0621   -1.0241
            30  O1c O    -3.5759   -1.5552
            31  O3b O    -3.9862   -1.0241
            32  C1b C    -2.7103   -0.7897
            33  C1d C    -2.3172   -1.0138
            34  C1c C    -1.9276   -0.7897
            35  C1a C    -2.3241   -1.3690
            36  C1a C    -2.3241   -0.4828
            37  C5a C    -1.5345   -1.0138
            38  O1a O    -1.9276   -0.3379
            39  N1b N    -1.1448   -0.7897
            40  O5a O    -1.5345   -1.4621
            41  C1b C    -0.7552   -1.0138
            42  C1b C    -0.3621   -0.7897
            43  C5a C     0.0276   -1.0138
            44  N1b N     0.4172   -0.7897
            45  O5a O     0.0276   -1.4621
            46  C1b C     0.8103   -1.0138
            47  C1b C     1.2000   -0.7897
            48  S2a S     1.5931   -1.0138
            49  C5a C     1.9828   -0.7897
            50  C1b C     2.3724   -1.0138
            51  O5a O     1.9828   -0.3345
            52  C5a C     2.7897   -0.7690
            53  C1b C     3.2103   -1.0103
            54  O5a O     2.7897   -0.2828
            55  C1b C     3.6310   -0.7655
            56  C1b C     4.0517   -1.0069
            57  C1b C     4.4724   -0.7655
            58  C1b C     4.8931   -1.0069
            59  C1b C     5.3138   -0.7586
            60  C1b C     5.7310   -1.0035
            61  C1b C     6.1517   -0.7586
            62  C1b C     6.5724   -1.0000
            63  C1b C     6.9931   -0.7586
            64  C1b C     7.4138   -0.9966
            65  C1b C     7.8345   -0.7552
            66  C1a C     8.2517   -0.9966
BOND        68
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   52  54 2
            54   53  55 1
            55   55  56 1
            56   56  57 1
            57   57  58 1
            58   58  59 1
            59   59  60 1
            60   60  61 1
            61   61  62 1
            62   62  63 1
            63   63  64 1
            64   64  65 1
            65   65  66 1
            66    7   9 1
            67   10  11 1
            68   14  17 1


entry: C05260
name: --- - (S)-3-Hydroxytetradecanoyl-CoA
formula: C35H62N7O18P3S
kcf:
ATOM        64
            1   C1b C    13.8880  -11.0525
            2   C1b C    14.6025  -10.6400
            3   C1b C    15.3169  -11.0525
            4   C1b C    16.0314  -10.6400
            5   C1b C    16.7459  -11.0525
            6   C1b C    17.4604  -10.6400
            7   C1b C    18.1748  -11.0525
            8   C1b C    18.8893  -10.6400
            9   C1b C    19.6038  -11.0525
            10  C1b C    20.3182  -10.6400
            11  C1a C    21.0327  -11.0525
            12  N4y N     6.9860   -6.3261
            13  C1y C     6.6755   -7.6453
            14  C8y C     5.6668   -6.3261
            15  C8x C     6.9894   -5.5615
            16  O2x O     6.0470   -7.1920
            17  C1y C     6.4416   -8.3615
            18  C8y C     5.6668   -5.5615
            19  N5x N     5.0002   -6.7207
            20  N5x N     6.3264   -5.1853
            21  C1y C     5.4294   -7.6315
            22  C1y C     5.6737   -8.3615
            23  O1a O     6.8922   -8.9722
            24  C8y C     5.0002   -5.1951
            25  C8x C     4.3441   -6.3261
            26  C1b C     4.7208   -7.4114
            27  O2b O     5.2824   -8.9059
            28  N5x N     4.3441   -5.5615
            29  N1a N     5.0002   -4.4312
            30  O2b O     3.6837   -7.9041
            31  P1b P     4.4800   -8.9025
            32  P1b P     2.4763   -7.9179
            33  O1c O     4.5359   -8.1759
            34  O1c O     3.7362   -8.9163
            35  O3b O     4.4731   -9.6601
            36  O2c O     2.4763   -9.5200
            37  O1c O     2.4832   -7.1499
            38  O3b O     1.7152   -7.9041
            39  P1b P     2.4797  -11.0739
            40  O2b O     3.2683  -11.0525
            41  O1c O     2.4694  -11.9675
            42  O3b O     1.7186  -11.0559
            43  C1b C     3.9177  -10.6758
            44  C1d C     4.5815  -11.0525
            45  C1c C     5.2376  -10.6758
            46  C1a C     4.5669  -11.7266
            47  C1a C     4.5600  -10.2707
            48  C5a C     5.8938  -11.0525
            49  O1a O     5.2376   -9.9147
            50  N1b N     6.5500  -10.6758
            51  O5a O     5.8938  -11.8136
            52  C1b C     7.2027  -11.0525
            53  C1b C     7.8623  -10.6758
            54  C5a C     8.5185  -11.0525
            55  N1b N     9.1754  -10.6758
            56  O5a O     8.5185  -11.8136
            57  C1b C     9.8350  -11.0525
            58  C1b C    10.4877  -10.6723
            59  S2a S    11.1440  -11.0525
            60  C5a C    11.7932  -10.6792
            61  C1b C    12.4459  -11.0525
            62  O5a O    11.7932   -9.9216
            63  C1c C    13.1022  -10.6792
            64  O1a O    13.1022   -9.9216
BOND        66
            1     2   3 1
            2    10  11 1
            3     5   6 1
            4     1   2 1
            5     6   7 1
            6     3   4 1
            7     7   8 1
            8     8   9 1
            9     4   5 1
            10    9  10 1
            11   13  12 1 #Up
            12   12  14 1
            13   12  15 1
            14   13  16 1
            15   13  17 1
            16   14  18 2
            17   14  19 1
            18   15  20 2
            19   16  21 1
            20   17  22 1
            21   17  23 1 #Down
            22   18  24 1
            23   19  25 2
            24   21  26 1 #Up
            25   22  27 1 #Down
            26   24  28 2
            27   24  29 1
            28   26  30 1
            29   27  31 1
            30   30  32 1
            31   31  33 1
            32   31  34 1
            33   31  35 2
            34   32  36 1
            35   32  37 1
            36   32  38 2
            37   36  39 1
            38   39  40 1
            39   39  41 1
            40   39  42 2
            41   40  43 1
            42   43  44 1
            43   44  45 1
            44   44  46 1
            45   44  47 1
            46   45  48 1
            47   45  49 1
            48   48  50 1
            49   48  51 2
            50   50  52 1
            51   52  53 1
            52   53  54 1
            53   54  55 1
            54   54  56 2
            55   55  57 1
            56   57  58 1
            57   58  59 1
            58   59  60 1
            59   60  61 1
            60   60  62 2
            61   61  63 1
            62   63  64 1 #Up
            63   18  20 1
            64   21  22 1
            65   25  28 1
            66    1  63 1


entry: C05262
name: --- - (S)-3-Hydroxydodecanoyl-CoA
formula: C33H58N7O18P3S
kcf:
ATOM        62
            1   N4y N    21.8595  -15.9371
            2   C1y C    21.3179  -18.1996
            3   C8y C    19.5840  -15.9371
            4   C8x C    21.8595  -14.6221
            5   O2x O    20.2416  -17.4197
            6   C1y C    20.9248  -19.4178
            7   C8y C    19.5840  -14.6221
            8   N5x N    18.4431  -16.6011
            9   N5x N    20.7185  -13.9583
            10  C1y C    19.1779  -18.1803
            11  C1y C    19.5969  -19.4178
            12  O1a O    21.6855  -20.4751
            13  C8y C    18.4431  -13.9712
            14  C8x C    17.3150  -15.9371
            15  C1b C    17.9597  -17.7936
            16  O2b O    18.9265  -20.3525
            17  N5x N    17.3150  -14.6221
            18  N1a N    18.4366  -12.6690
            19  O2b O    16.1805  -18.6379
            20  P1b P    17.5406  -20.3461
            21  P1b P    14.1050  -18.6637
            22  O1c O    17.5738  -19.1085
            23  O1c O    16.2708  -20.3783
            24  O3b O    17.5342  -21.6547
            25  O2c O    14.1050  -21.4161
            26  O1c O    14.0479  -17.3487
            27  O3b O    12.7964  -18.6379
            28  P1b P    14.1113  -24.0719
            29  O2b O    15.4714  -24.0397
            30  O1c O    14.0921  -25.6060
            31  O3b O    12.8028  -24.0461
            32  C1b C    16.5930  -23.3950
            33  C1d C    17.7146  -24.0461
            34  C1c C    18.8428  -23.3950
            35  C1a C    17.7404  -25.0839
            36  C1a C    17.6888  -22.6989
            37  C5a C    19.9707  -24.0461
            38  O1a O    18.8428  -22.0930
            39  N1b N    21.0989  -23.3950
            40  O5a O    19.9707  -25.3483
            41  C1b C    22.2268  -24.0461
            42  C1b C    23.3550  -23.3950
            43  C5a C    24.4829  -24.0461
            44  N1b N    25.6045  -23.3950
            45  O5a O    24.4829  -25.3483
            46  C1b C    26.7326  -24.0461
            47  C1b C    27.8606  -23.3950
            48  S2a S    28.9887  -24.0461
            49  C5a C    30.1103  -23.3886
            50  C1b C    31.2383  -24.0397
            51  O5a O    30.1167  -22.0930
            52  C1c C    32.3664  -23.3886
            53  C1b C    33.4944  -24.0397
            54  O1a O    32.3535  -22.0930
            55  C1b C    34.6160  -23.3886
            56  C1b C    34.6160  -22.0930
            57  C1b C    35.7441  -21.4419
            58  C1b C    35.7441  -20.1399
            59  C1b C    34.6160  -19.4889
            60  C1b C    33.4944  -20.1399
            61  C1b C    32.3664  -19.4889
            62  C1a C    31.2383  -20.1399
BOND        64
            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 #Up
            54   53  55 1
            55   55  56 1
            56   56  57 1
            57   57  58 1
            58   58  59 1
            59   59  60 1
            60   60  61 1
            61   61  62 1
            62    7   9 1
            63   10  11 1
            64   14  17 1


entry: C05263
name: --- - 3-Oxododecanoyl-CoA
formula: C33H56N7O18P3S
kcf:
ATOM        62
            1   N4y N    -0.2517    2.5586
            2   C1y C    -0.5414    1.3483
            3   C8y C    -1.4690    2.5586
            4   C8x C    -0.2517    3.2621
            5   O2x O    -1.1172    1.7655
            6   C1y C    -0.7517    0.6966
            7   C8y C    -1.4690    3.2621
            8   N5x N    -2.0793    2.2034
            9   N5x N    -0.8621    3.6172
            10  C1y C    -1.6862    1.3586
            11  C1y C    -1.4621    0.6966
            12  O1a O    -0.3448    0.1310
            13  C8y C    -2.0793    3.6103
            14  C8x C    -2.6828    2.5586
            15  C1b C    -2.3379    1.5655
            16  O2b O    -1.8207    0.1966
            17  N5x N    -2.6828    3.2621
            18  N1a N    -2.0828    4.3069
            19  O2b O    -3.2897    1.1138
            20  P1b P    -2.5621    0.2000
            21  P1b P    -4.4000    1.1000
            22  O1c O    -2.5069    0.8621
            23  O1c O    -3.2414    0.1828
            24  O3b O    -2.5655   -0.5000
            25  O2c O    -4.4000   -0.3724
            26  O1c O    -4.3931    1.8035
            27  O3b O    -5.1000    1.1138
            28  P1b P    -4.3966   -1.7931
            29  O2b O    -3.6690   -1.7759
            30  O1c O    -4.4069   -2.6138
            31  O3b O    -5.0966   -1.7793
            32  C1b C    -3.0690   -1.4310
            33  C1d C    -2.4690   -1.7793
            34  C1c C    -1.8655   -1.4310
            35  C1a C    -2.4552   -2.3345
            36  C1a C    -2.4828   -1.0586
            37  C5a C    -1.2621   -1.7793
            38  O1a O    -1.8655   -0.7345
            39  N1b N    -0.6586   -1.4310
            40  O5a O    -1.2621   -2.4759
            41  C1b C    -0.0552   -1.7793
            42  C1b C     0.5483   -1.4310
            43  C5a C     1.1517   -1.7793
            44  N1b N     1.7517   -1.4310
            45  O5a O     1.1517   -2.4759
            46  C1b C     2.3552   -1.7793
            47  C1b C     2.9586   -1.4310
            48  S2a S     3.5621   -1.7793
            49  C5a C     4.1621   -1.4276
            50  C1b C     4.7655   -1.7759
            51  O5a O     4.1655   -0.7345
            52  C5a C     5.3690   -1.4276
            53  C1b C     5.9724   -1.7759
            54  O5a O     5.3621   -0.7345
            55  C1b C     6.5724   -1.4276
            56  C1b C     6.5724   -0.7345
            57  C1b C     7.1759   -0.3862
            58  C1b C     7.1759    0.3103
            59  C1b C     6.5724    0.6586
            60  C1b C     5.9724    0.3103
            61  C1b C     5.3690    0.6586
            62  C1a C     4.7655    0.3103
BOND        64
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   52  54 2
            54   53  55 1
            55   55  56 1
            56   56  57 1
            57   57  58 1
            58   58  59 1
            59   59  60 1
            60   60  61 1
            61   61  62 1
            62    7   9 1
            63   10  11 1
            64   14  17 1


entry: C05264
name: --- - (S)-Hydroxydecanoyl-CoA - (S)-3-Hydroxydecanoyl-CoA
formula: C31H54N7O18P3S
kcf:
ATOM        60
            1   C1b C    15.2809  -11.0939
            2   C1b C    15.9953  -10.6814
            3   C1c C    14.5664  -10.6814
            4   C1b C    16.7098  -11.0939
            5   C1b C    17.4243  -10.6814
            6   C1b C    18.1388  -11.0939
            7   C1b C    18.8532  -10.6814
            8   N4y N     8.4503   -6.3316
            9   C1y C     8.1363   -7.6551
            10  C8y C     7.1276   -6.3316
            11  C8x C     8.4538   -5.5671
            12  O2x O     7.5112   -7.1941
            13  C1y C     7.9059   -8.3637
            14  C8y C     7.1276   -5.5671
            15  N5x N     6.4645   -6.7228
            16  N5x N     7.7906   -5.1835
            17  C1y C     6.8936   -7.6371
            18  C1y C     7.1345   -8.3637
            19  O1a O     8.3565   -8.9742
            20  C8y C     6.4645   -5.1904
            21  C8x C     5.8083   -6.3316
            22  C1b C     6.1850   -7.4177
            23  O2b O     6.7467   -8.9115
            24  N5x N     5.8083   -5.5671
            25  N1a N     6.4645   -4.4374
            26  O2b O     5.1480   -7.9061
            27  P1b P     5.9443   -8.9046
            28  P1b P     3.9405   -7.9199
            29  O1c O     6.0001   -8.1780
            30  O1c O     5.2004   -8.9184
            31  O3b O     5.9374   -9.6656
            32  O2c O     3.9405   -9.5221
            33  O1c O     3.9474   -7.1520
            34  O3b O     3.1794   -7.9061
            35  P1b P     3.9440  -11.0760
            36  O2b O     4.7326  -11.0546
            37  O1c O     3.9336  -11.9695
            38  O3b O     3.1829  -11.0581
            39  C1b C     5.3819  -10.6814
            40  C1d C     6.0415  -11.0546
            41  C1c C     6.7018  -10.6814
            42  C1a C     6.0311  -11.7322
            43  C1a C     6.0242  -10.2763
            44  C5a C     7.3581  -11.0546
            45  O1a O     6.7018   -9.9203
            46  N1b N     8.0142  -10.6814
            47  O5a O     7.3581  -11.8156
            48  C1b C     8.6669  -11.0546
            49  C1b C     9.3266  -10.6814
            50  C5a C     9.9828  -11.0546
            51  N1b N    10.6355  -10.6814
            52  O5a O     9.9828  -11.8156
            53  C1b C    11.2992  -11.0546
            54  C1b C    11.9520  -10.6779
            55  S2a S    12.6082  -11.0546
            56  C5a C    13.2574  -10.6814
            57  C1b C    13.9102  -11.0546
            58  O5a O    13.2574   -9.9272
            59  O1a O    14.5664   -9.9272
            60  C1a C    19.5677  -11.0939
BOND        62
            1     5   6 1
            2     1   2 1
            3     6   7 1
            4     2   4 1
            5     4   5 1
            6     9   8 1 #Up
            7     8  10 1
            8     8  11 1
            9     9  12 1
            10    9  13 1
            11   10  14 2
            12   10  15 1
            13   11  16 2
            14   12  17 1
            15   13  18 1
            16   13  19 1 #Down
            17   14  20 1
            18   15  21 2
            19   17  22 1 #Up
            20   18  23 1 #Down
            21   20  24 2
            22   20  25 1
            23   22  26 1
            24   23  27 1
            25   26  28 1
            26   27  29 1
            27   27  30 1
            28   27  31 2
            29   28  32 1
            30   28  33 1
            31   28  34 2
            32   32  35 1
            33   35  36 1
            34   35  37 1
            35   35  38 2
            36   36  39 1
            37   39  40 1
            38   40  41 1
            39   40  42 1
            40   40  43 1
            41   41  44 1
            42   41  45 1
            43   44  46 1
            44   44  47 2
            45   46  48 1
            46   48  49 1
            47   49  50 1
            48   50  51 1
            49   50  52 2
            50   51  53 1
            51   53  54 1
            52   54  55 1
            53   55  56 1
            54   56  57 1
            55   56  58 2
            56   57   3 1
            57    3  59 1 #Up
            58   14  16 1
            59   17  18 1
            60   21  24 1
            61    1   3 1
            62    7  60 1


entry: C05265
name: --- - 3-Oxodecanoyl-CoA
formula: C31H52N7O18P3S
kcf:
ATOM        60
            1   N4y N    -0.1862    2.2552
            2   C1y C    -0.4241    1.2517
            3   C8y C    -1.1966    2.2552
            4   C8x C    -0.1862    2.8414
            5   O2x O    -0.9069    1.5966
            6   C1y C    -0.6000    0.7069
            7   C8y C    -1.1966    2.8414
            8   N5x N    -1.7035    1.9586
            9   N5x N    -0.6931    3.1345
            10  C1y C    -1.3724    1.2586
            11  C1y C    -1.1931    0.7069
            12  O1a O    -0.2621    0.2379
            13  C8y C    -1.7035    3.1310
            14  C8x C    -2.2034    2.2552
            15  C1b C    -1.9172    1.4276
            16  O2b O    -1.4897    0.2897
            17  N5x N    -2.2034    2.8414
            18  N1a N    -1.7103    3.7069
            19  O2b O    -2.7103    1.0517
            20  P1b P    -2.1034    0.2931
            21  P1b P    -3.6310    1.0448
            22  O1c O    -2.0586    0.8448
            23  O1c O    -2.6690    0.2828
            24  O3b O    -2.1103   -0.2862
            25  O2c O    -3.6310   -0.1793
            26  O1c O    -3.6310    1.6310
            27  O3b O    -4.2138    1.0517
            28  P1b P    -3.6310   -1.3621
            29  O2b O    -2.9966   -1.3621
            30  O1c O    -3.6276   -1.9414
            31  O3b O    -4.3000   -1.3655
            32  C1b C    -2.5276   -1.0621
            33  C1d C    -2.0276   -1.3517
            34  C1c C    -1.5276   -1.0586
            35  C1a C    -2.0103   -1.8379
            36  C1a C    -2.0379   -0.7517
            37  C5a C    -1.0241   -1.3517
            38  O1a O    -1.5276   -0.4828
            39  N1b N    -0.5241   -1.0586
            40  O5a O    -1.0241   -1.9310
            41  C1b C    -0.0207   -1.3517
            42  C1b C     0.4793   -1.0586
            43  C5a C     0.9793   -1.3517
            44  N1b N     1.4828   -1.0586
            45  O5a O     0.9793   -1.9310
            46  C1b C     1.9862   -1.3517
            47  C1b C     2.4862   -1.0586
            48  S2a S     2.9828   -1.3483
            49  C5a C     3.4862   -1.0586
            50  C1b C     3.9862   -1.3483
            51  O5a O     3.4862   -0.4828
            52  C5a C     4.4862   -1.0586
            53  C1b C     4.9897   -1.3483
            54  O5a O     4.4862   -0.4828
            55  C1b C     5.4897   -1.0586
            56  C1b C     5.9897   -1.3483
            57  C1b C     6.4897   -1.0586
            58  C1b C     6.9931   -1.3483
            59  C1b C     7.4828   -1.0586
            60  C1a C     7.9759   -1.3448
BOND        62
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   52  54 2
            54   53  55 1
            55   55  56 1
            56   56  57 1
            57   57  58 1
            58   58  59 1
            59   59  60 1
            60    7   9 1
            61   10  11 1
            62   14  17 1


entry: C05266
name: --- - (S)-Hydroxyoctanoyl-CoA - (S)-3-Hydroxyoctanoyl-CoA
formula: C29H50N7O18P3S
kcf:
ATOM        58
            1   N4y N     0.0621    2.3379
            2   C1y C    -0.1931    1.2759
            3   C8y C    -1.0069    2.3379
            4   C8x C     0.0655    2.9552
            5   O2x O    -0.6966    1.6448
            6   C1y C    -0.3793    0.7034
            7   C8y C    -1.0069    2.9552
            8   N5x N    -1.5448    2.0241
            9   N5x N    -0.4690    3.2621
            10  C1y C    -1.1966    1.2862
            11  C1y C    -1.0000    0.7034
            12  O1a O    -0.0172    0.2069
            13  C8y C    -1.5448    3.2552
            14  C8x C    -2.0759    2.3379
            15  C1b C    -1.7655    1.4621
            16  O2b O    -1.3103    0.2621
            17  N5x N    -2.0759    2.9552
            18  N1a N    -1.5448    3.8655
            19  O2b O    -2.6000    1.0690
            20  P1b P    -1.9586    0.2690
            21  P1b P    -3.5759    1.0586
            22  O1c O    -1.9172    0.8483
            23  O1c O    -2.5586    0.2552
            24  O3b O    -1.9690   -0.3448
            25  O2c O    -3.5759   -0.2345
            26  O1c O    -3.5724    1.6724
            27  O3b O    -4.1897    1.0690
            28  P1b P    -3.5759   -1.4828
            29  O2b O    -2.9345   -1.4655
            30  O1c O    -3.5793   -2.2000
            31  O3b O    -4.1862   -1.4690
            32  C1b C    -2.4103   -1.1655
            33  C1d C    -1.8793   -1.4655
            34  C1c C    -1.3517   -1.1655
            35  C1a C    -1.8897   -2.0103
            36  C1a C    -1.8931   -0.8379
            37  C5a C    -0.8207   -1.4655
            38  O1a O    -1.3517   -0.5517
            39  N1b N    -0.2931   -1.1655
            40  O5a O    -0.8207   -2.0793
            41  C1b C     0.2345   -1.4655
            42  C1b C     0.7690   -1.1655
            43  C5a C     1.2966   -1.4655
            44  N1b N     1.8207   -1.1655
            45  O5a O     1.2966   -2.0793
            46  C1b C     2.3552   -1.4655
            47  C1b C     2.8793   -1.1621
            48  S2a S     3.4103   -1.4655
            49  C5a C     3.9310   -1.1655
            50  C1b C     4.4552   -1.4655
            51  O5a O     3.9276   -0.5586
            52  C1c C     4.9862   -1.1655
            53  C1b C     5.6172   -1.4655
            54  O1a O     4.9862   -0.5586
            55  C1b C     6.2310   -1.1069
            56  C1b C     6.8517   -1.4655
            57  C1b C     7.4690   -1.1069
            58  C1a C     8.0862   -1.4655
BOND        60
            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 #Up
            54   53  55 1
            55   55  56 1
            56   56  57 1
            57   57  58 1
            58    7   9 1
            59   10  11 1
            60   14  17 1


entry: C05267
name: --- - 3-Oxooctanoyl-CoA
formula: C29H48N7O18P3S
kcf:
ATOM        58
            1   N4y N     0.0897    2.4310
            2   C1y C    -0.1759    1.3310
            3   C8y C    -1.0207    2.4310
            4   C8x C     0.0931    3.0724
            5   O2x O    -0.7000    1.7103
            6   C1y C    -0.3655    0.7345
            7   C8y C    -1.0207    3.0724
            8   N5x N    -1.5793    2.1069
            9   N5x N    -0.4655    3.3966
            10  C1y C    -1.2172    1.3379
            11  C1y C    -1.0172    0.7345
            12  O1a O     0.0069    0.2207
            13  C8y C    -1.5793    3.3931
            14  C8x C    -2.1276    2.4310
            15  C1b C    -1.8069    1.5241
            16  O2b O    -1.3414    0.2759
            17  N5x N    -2.1276    3.0724
            18  N1a N    -1.5793    4.0276
            19  O2b O    -2.6828    1.1138
            20  P1b P    -2.0138    0.2828
            21  P1b P    -3.6931    1.1035
            22  O1c O    -1.9655    0.8862
            23  O1c O    -2.6345    0.2690
            24  O3b O    -2.0207   -0.3586
            25  O2c O    -3.6931   -0.2414
            26  O1c O    -3.6862    1.7448
            27  O3b O    -4.3310    1.1138
            28  P1b P    -3.6897   -1.5379
            29  O2b O    -3.0276   -1.5241
            30  O1c O    -3.6966   -2.2897
            31  O3b O    -4.3276   -1.5276
            32  C1b C    -2.4793   -1.2103
            33  C1d C    -1.9276   -1.5241
            34  C1c C    -1.3793   -1.2103
            35  C1a C    -1.9379   -2.0897
            36  C1a C    -1.9448   -0.8690
            37  C5a C    -0.8310   -1.5241
            38  O1a O    -1.3793   -0.5724
            39  N1b N    -0.2759   -1.2103
            40  O5a O    -0.8310   -2.1586
            41  C1b C     0.2724   -1.5241
            42  C1b C     0.8207   -1.2103
            43  C5a C     1.3690   -1.5241
            44  N1b N     1.9172   -1.2103
            45  O5a O     1.3690   -2.1586
            46  C1b C     2.4724   -1.5241
            47  C1b C     3.0207   -1.2069
            48  S2a S     3.5690   -1.5241
            49  C5a C     4.1138   -1.2103
            50  C1b C     4.6621   -1.5241
            51  O5a O     4.1138   -0.5793
            52  C5a C     5.2103   -1.2103
            53  C1b C     5.7586   -1.5241
            54  O5a O     5.2103   -0.5793
            55  C1b C     6.3035   -1.2103
            56  C1b C     6.8517   -1.5241
            57  C1b C     7.3966   -1.2103
            58  C1a C     7.9448   -1.5241
BOND        60
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   52  54 2
            54   53  55 1
            55   55  56 1
            56   56  57 1
            57   57  58 1
            58    7   9 1
            59   10  11 1
            60   14  17 1


entry: C05268
name: --- - (S)-Hydroxyhexanoyl-CoA - (S)-3-Hydroxyhexanoyl-CoA
formula: C27H46N7O18P3S
kcf:
ATOM        56
            1   N4y N     0.4000    2.6207
            2   C1y C     0.1103    1.4069
            3   C8y C    -0.8207    2.6207
            4   C8x C     0.4034    3.3241
            5   C1y C    -0.1069    0.7517
            6   O2x O    -0.4655    1.8241
            7   C8y C    -0.8207    3.3241
            8   N5x N    -1.4310    2.2621
            9   N5x N    -0.2103    3.6793
            10  C1y C    -0.8138    0.7517
            11  O1a O     0.3103    0.1862
            12  C1y C    -1.0379    1.4207
            13  C8y C    -1.4310    3.6724
            14  C8x C    -2.0379    2.6207
            15  O2b O    -1.1690    0.2448
            16  C1b C    -1.6897    1.6207
            17  N5x N    -2.0379    3.3241
            18  N1a N    -1.4310    4.3724
            19  P1b P    -1.9103    0.2517
            20  O2b O    -2.6414    1.1690
            21  O1c O    -1.8586    0.9172
            22  O1c O    -2.5966    0.2379
            23  O3b O    -1.9172   -0.4483
            24  P1b P    -3.7552    1.1552
            25  O2c O    -3.7552   -0.3207
            26  O1c O    -3.7483    1.8621
            27  O3b O    -4.4552    1.1690
            28  P1b P    -3.7517   -1.7414
            29  O2b O    -3.0276   -1.7276
            30  O1c O    -3.7586   -2.5690
            31  O3b O    -4.4517   -1.7310
            32  C1b C    -2.4276   -1.3828
            33  C1d C    -1.8172   -1.7276
            34  C1c C    -1.2138   -1.3828
            35  C1a C    -1.8276   -2.3483
            36  C1a C    -1.8345   -1.0069
            37  C5a C    -0.6069   -1.7276
            38  O1a O    -1.2138   -0.6828
            39  N1b N    -0.0069   -1.3828
            40  O5a O    -0.6069   -2.4276
            41  C1b C     0.5966   -1.7276
            42  C1b C     1.2034   -1.3828
            43  C5a C     1.8103   -1.7276
            44  N1b N     2.4103   -1.3828
            45  O5a O     1.8103   -2.4276
            46  C1b C     3.0172   -1.7276
            47  C1b C     3.6172   -1.3793
            48  S2a S     4.2241   -1.7276
            49  C5a C     4.8207   -1.3828
            50  C1b C     5.4241   -1.7276
            51  O5a O     4.8207   -0.6897
            52  C1c C     6.0241   -1.3828
            53  C1b C     6.6241   -1.7276
            54  O1a O     6.0241   -0.6897
            55  C1b C     7.2207   -1.3793
            56  C1a C     7.8207   -1.7241
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 #Up
            54   53  55 1
            55   55  56 1
            56    7   9 1
            57   10  12 1
            58   14  17 1


entry: C05269
name: --- - 3-Oxohexanoyl-CoA - 3-Ketohexanoyl-CoA
formula: C27H44N7O18P3S
kcf:
ATOM        56
            1   N4y N     0.4000    2.6276
            2   C1y C     0.1172    1.4138
            3   C8y C    -0.8207    2.6276
            4   C8x C     0.4034    3.3310
            5   C1y C    -0.1000    0.7483
            6   O2x O    -0.4655    1.8276
            7   C8y C    -0.8207    3.3310
            8   N5x N    -1.4345    2.2690
            9   N5x N    -0.2000    3.6897
            10  C1y C    -0.8138    0.7483
            11  O1a O     0.3103    0.1897
            12  C1y C    -1.0379    1.4172
            13  C8y C    -1.4345    3.6828
            14  C8x C    -2.0379    2.6276
            15  O2b O    -1.1724    0.2517
            16  C1b C    -1.6897    1.6276
            17  N5x N    -2.0379    3.3310
            18  N1a N    -1.4345    4.3793
            19  P1b P    -1.9138    0.2552
            20  O2b O    -2.6414    1.1793
            21  O1c O    -1.8966    0.9241
            22  O1c O    -2.5966    0.2379
            23  O3b O    -1.9207   -0.4483
            24  P1b P    -3.7621    1.1586
            25  O2c O    -3.7621   -0.3172
            26  O1c O    -3.7517    1.8655
            27  O3b O    -4.4621    1.1793
            28  P1b P    -3.7586   -1.7448
            29  O2b O    -3.0310   -1.7345
            30  O1c O    -3.7690   -2.5724
            31  O3b O    -4.4586   -1.7379
            32  C1b C    -2.4276   -1.3828
            33  C1d C    -1.8207   -1.7345
            34  C1c C    -1.2103   -1.3828
            35  C1a C    -1.8310   -2.3552
            36  C1a C    -1.8379   -1.0103
            37  C5a C    -0.6103   -1.7345
            38  O1a O    -1.2103   -0.6828
            39  N1b N     0.0000   -1.3828
            40  O5a O    -0.6103   -2.4310
            41  C1b C     0.6034   -1.7345
            42  C1b C     1.2069   -1.3828
            43  C5a C     1.8138   -1.7345
            44  N1b N     2.4207   -1.3828
            45  O5a O     1.8138   -2.4310
            46  C1b C     3.0241   -1.7345
            47  C1b C     3.6345   -1.3828
            48  S2a S     4.2379   -1.7345
            49  C5a C     4.8310   -1.3862
            50  C1b C     5.4241   -1.7345
            51  O5a O     4.8310   -0.6966
            52  C5a C     6.0276   -1.3862
            53  C1b C     6.6207   -1.7345
            54  O5a O     6.0276   -0.6966
            55  C1b C     7.2207   -1.3862
            56  C1a C     7.8138   -1.7345
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 2
            54   53  55 1
            55   55  56 1
            56    7   9 1
            57   10  12 1
            58   14  17 1


entry: C05270
name: --- - Hexanoyl-CoA
formula: C27H46N7O17P3S
kcf:
ATOM        55
            1   N4y N     0.5103    2.6103
            2   C1y C     0.2207    1.3931
            3   C8y C    -0.7103    2.6103
            4   C8x C     0.5138    3.3138
            5   C1y C     0.0103    0.7379
            6   O2x O    -0.3552    1.8138
            7   C8y C    -0.7103    3.3138
            8   N5x N    -1.3241    2.2517
            9   N5x N    -0.0966    3.6690
            10  C1y C    -0.7034    0.7379
            11  O1a O     0.4207    0.1724
            12  C1y C    -0.9276    1.4034
            13  C8y C    -1.3241    3.6621
            14  C8x C    -1.9276    2.6103
            15  O2b O    -1.0586    0.2379
            16  C1b C    -1.5759    1.6103
            17  N5x N    -1.9276    3.3138
            18  N1a N    -1.3241    4.3621
            19  P1b P    -1.8000    0.2448
            20  O2b O    -2.5345    1.1552
            21  O1c O    -1.7517    0.9069
            22  O1c O    -2.4862    0.2276
            23  O3b O    -1.8069   -0.4586
            24  P1b P    -3.6483    1.1448
            25  O2c O    -3.6483   -0.3345
            26  O1c O    -3.6448    1.8517
            27  O3b O    -4.3483    1.1552
            28  P1b P    -3.6483   -1.7552
            29  O2b O    -2.9172   -1.7414
            30  O1c O    -3.6552   -2.5828
            31  O3b O    -4.3448   -1.7448
            32  C1b C    -2.3138   -1.3966
            33  C1d C    -1.7103   -1.7414
            34  C1c C    -1.1035   -1.3966
            35  C1a C    -1.7207   -2.3655
            36  C1a C    -1.7241   -1.0207
            37  C5a C    -0.5000   -1.7414
            38  O1a O    -1.1035   -0.6931
            39  N1b N     0.1034   -1.3966
            40  O5a O    -0.5000   -2.4414
            41  C1b C     0.7103   -1.7414
            42  C1b C     1.3138   -1.3966
            43  C5a C     1.9207   -1.7414
            44  N1b N     2.5241   -1.3966
            45  O5a O     1.9207   -2.4414
            46  C1b C     3.1276   -1.7414
            47  C1b C     3.7345   -1.3931
            48  S2a S     4.3345   -1.7414
            49  C5a C     4.9310   -1.3966
            50  C1b C     5.5345   -1.7414
            51  O5a O     4.9276   -0.7000
            52  C1b C     6.1310   -1.3966
            53  C1b C     6.7345   -1.7414
            54  C1b C     7.3276   -1.3966
            55  C1a C     7.9276   -1.7414
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   52  53 1
            53   53  54 1
            54   54  55 1
            55    7   9 1
            56   10  12 1
            57   14  17 1


entry: C05271
name: --- - trans-Hex-2-enoyl-CoA - (2E)-Hexenoyl-CoA
formula: C27H44N7O17P3S
kcf:
ATOM        55
            1   N4y N     0.5103    2.6069
            2   C1y C     0.2207    1.3931
            3   C8y C    -0.7103    2.6069
            4   C8x C     0.5103    3.3103
            5   C1y C     0.0034    0.7379
            6   O2x O    -0.3552    1.8138
            7   C8y C    -0.7103    3.3103
            8   N5x N    -1.3241    2.2483
            9   N5x N    -0.1000    3.6655
            10  C1y C    -0.7034    0.7379
            11  O1a O     0.4207    0.1724
            12  C1y C    -0.9276    1.4069
            13  C8y C    -1.3241    3.6586
            14  C8x C    -1.9276    2.6069
            15  O2b O    -1.0586    0.2345
            16  C1b C    -1.5793    1.6103
            17  N5x N    -1.9276    3.3103
            18  N1a N    -1.3241    4.3586
            19  P1b P    -1.8000    0.2414
            20  O2b O    -2.5345    1.1552
            21  O1c O    -1.7517    0.9069
            22  O1c O    -2.4862    0.2241
            23  O3b O    -1.8069   -0.4586
            24  P1b P    -3.6448    1.1448
            25  O2c O    -3.6448   -0.3345
            26  O1c O    -3.6379    1.8517
            27  O3b O    -4.3448    1.1552
            28  P1b P    -3.6414   -1.7552
            29  O2b O    -2.9172   -1.7414
            30  O1c O    -3.6517   -2.5828
            31  O3b O    -4.3414   -1.7448
            32  C1b C    -2.3172   -1.3966
            33  C1d C    -1.7103   -1.7414
            34  C1c C    -1.1035   -1.3966
            35  C1a C    -1.7207   -2.3621
            36  C1a C    -1.7241   -1.0207
            37  C5a C    -0.5000   -1.7414
            38  O1a O    -1.1035   -0.6931
            39  N1b N     0.1034   -1.3966
            40  O5a O    -0.5000   -2.4414
            41  C1b C     0.7034   -1.7414
            42  C1b C     1.3138   -1.3966
            43  C5a C     1.9207   -1.7414
            44  N1b N     2.5207   -1.3966
            45  O5a O     1.9207   -2.4414
            46  C1b C     3.1276   -1.7414
            47  C1b C     3.7276   -1.3931
            48  S2a S     4.3345   -1.7414
            49  C5a C     4.9310   -1.3966
            50  C2b C     5.5345   -1.7379
            51  O5a O     4.9310   -0.7000
            52  C2b C     6.1345   -1.3966
            53  C1b C     6.7345   -1.7345
            54  C1b C     7.3310   -1.3931
            55  C1a C     7.9310   -1.7310
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 2
            52   52  53 1
            53   53  54 1
            54   54  55 1
            55    7   9 1
            56   10  12 1
            57   14  17 1


entry: C05272
name: --- - trans-Hexadec-2-enoyl-CoA - trans-2-Hexadecenoyl-CoA - (2E)-Hexadecenoyl-CoA
formula: C37H64N7O17P3S
kcf:
ATOM        65
            1   C1b C    13.1699  -11.0520
            2   C1b C    13.8844  -10.6395
            3   N4y N     6.2755   -6.3290
            4   C1y C     5.9616   -7.6525
            5   C8y C     4.9528   -6.3290
            6   C8x C     6.2790   -5.5645
            7   O2x O     5.3330   -7.1949
            8   C1y C     5.7277   -8.3645
            9   C8y C     4.9528   -5.5645
            10  N5x N     4.2863   -6.7203
            11  N5x N     5.6159   -5.1906
            12  C1y C     4.7190   -7.6345
            13  C1y C     4.9597   -8.3645
            14  O1a O     6.1817   -8.9751
            15  C8y C     4.2863   -5.1921
            16  C8x C     3.6302   -6.3290
            17  C1b C     4.0103   -7.4109
            18  O2b O     4.5761   -8.9089
            19  N5x N     3.6302   -5.5645
            20  N1a N     4.2863   -4.4365
            21  O2b O     2.9698   -7.9070
            22  P1b P     3.7661   -8.9020
            23  P1b P     1.7623   -7.9173
            24  O1c O     3.8220   -8.1754
            25  O1c O     3.0222   -8.9193
            26  O3b O     3.7626   -9.6630
            27  O2c O     1.7623   -9.5230
            28  O1c O     1.7692   -7.1529
            29  O3b O     1.0013   -7.9070
            30  P1b P     1.7657  -11.0734
            31  O2b O     2.5544  -11.0520
            32  O1c O     1.7554  -11.9669
            33  O3b O     1.0047  -11.0555
            34  C1b C     3.2037  -10.6788
            35  C1d C     3.8675  -11.0520
            36  C1c C     4.5272  -10.6788
            37  C1a C     3.8565  -11.7296
            38  C1a C     3.8496  -10.2737
            39  C5a C     5.1798  -11.0520
            40  O1a O     4.5272   -9.9177
            41  N1b N     5.8360  -10.6788
            42  O5a O     5.1798  -11.8130
            43  C1b C     6.4888  -11.0520
            44  C1b C     7.1484  -10.6788
            45  C5a C     7.8080  -11.0520
            46  N1b N     8.4573  -10.6788
            47  O5a O     7.8080  -11.8130
            48  C1b C     9.1211  -11.0520
            49  C1b C     9.7738  -10.6753
            50  S2a S    10.4300  -11.0520
            51  C5a C    11.0793  -10.6788
            52  C2b C    11.7355  -11.0520
            53  O5a O    11.0793   -9.9246
            54  C2b C    12.3882  -10.6788
            55  C1b C    14.5988  -11.0520
            56  C1b C    15.3133  -10.6395
            57  C1b C    16.0278  -11.0520
            58  C1b C    16.7423  -10.6395
            59  C1b C    17.4567  -11.0520
            60  C1b C    18.1712  -10.6395
            61  C1b C    18.8857  -11.0520
            62  C1b C    19.6001  -10.6395
            63  C1b C    20.3146  -11.0520
            64  C1b C    21.0291  -10.6395
            65  C1a C    21.7436  -11.0520
BOND        67
            1     8  13 1
            2     8  14 1 #Down
            3     9  15 1
            4    10  16 2
            5    12  17 1 #Up
            6    13  18 1 #Down
            7    15  19 2
            8    15  20 1
            9    17  21 1
            10   18  22 1
            11   21  23 1
            12   22  24 1
            13   22  25 1
            14   22  26 2
            15   23  27 1
            16   23  28 1
            17   23  29 2
            18   27  30 1
            19   30  31 1
            20   30  32 1
            21   30  33 2
            22   31  34 1
            23   34  35 1
            24   35  36 1
            25   35  37 1
            26   35  38 1
            27   36  39 1
            28   36  40 1
            29   39  41 1
            30   39  42 2
            31   41  43 1
            32   43  44 1
            33   44  45 1
            34   45  46 1
            35   45  47 2
            36   46  48 1
            37   48  49 1
            38   49  50 1
            39   50  51 1
            40   51  52 1
            41   51  53 2
            42   52  54 2
            43    9  11 1
            44   12  13 1
            45   16  19 1
            46    1  54 1
            47    2  55 1
            48    1   2 1
            49   55  56 1
            50    4   3 1 #Up
            51   56  57 1
            52    3   5 1
            53   57  58 1
            54    3   6 1
            55   58  59 1
            56    4   7 1
            57   59  60 1
            58    4   8 1
            59   60  61 1
            60    5   9 2
            61   61  62 1
            62    5  10 1
            63   62  63 1
            64    6  11 2
            65   63  64 1
            66    7  12 1
            67   64  65 1


entry: C05273
name: --- - trans-Tetradec-2-enoyl-CoA - (2E)-Tetradecenoyl-CoA
formula: C35H60N7O17P3S
kcf:
ATOM        63
            1   C1b C    13.8515  -11.0910
            2   C1b C    14.5660  -10.6785
            3   C2b C    13.1371  -10.6785
            4   C1b C    15.2805  -11.0910
            5   C1b C    15.9950  -10.6785
            6   C1b C    16.7094  -11.0910
            7   C1b C    17.4239  -10.6785
            8   C1b C    18.1384  -11.0910
            9   C1b C    18.8528  -10.6785
            10  C1b C    19.5673  -11.0910
            11  C1b C    20.2818  -10.6785
            12  C1a C    20.9962  -11.0910
            13  N4y N     7.0244   -6.3288
            14  C1y C     6.7105   -7.6522
            15  C8y C     5.7017   -6.3288
            16  C8x C     7.0278   -5.5642
            17  C1y C     6.4765   -8.3642
            18  O2x O     6.0819   -7.1947
            19  C8y C     5.7017   -5.5642
            20  N5x N     5.0351   -6.7199
            21  N5x N     6.3648   -5.1909
            22  C1y C     5.7086   -8.3642
            23  O1a O     6.9306   -8.9749
            24  C1y C     5.4643   -7.6342
            25  C8y C     5.0351   -5.1909
            26  C8x C     4.3748   -6.3288
            27  O2b O     5.3174   -8.9086
            28  C1b C     4.7557   -7.4182
            29  N5x N     4.3748   -5.5642
            30  N1a N     5.0351   -4.4367
            31  P1b P     4.5149   -8.9017
            32  O2b O     3.7186   -7.9068
            33  O1c O     4.5708   -8.1786
            34  O1c O     3.7711   -8.9190
            35  O3b O     4.5080   -9.6628
            36  P1b P     2.5112   -7.9206
            37  O2c O     2.5112   -9.5227
            38  O1c O     2.5181   -7.1526
            39  O3b O     1.7501   -7.9068
            40  P1b P     2.5147  -11.0732
            41  O2b O     3.3032  -11.0552
            42  O1c O     2.5043  -11.9667
            43  O3b O     1.7536  -11.0586
            44  C1b C     3.9526  -10.6785
            45  C1d C     4.6122  -11.0552
            46  C1c C     5.2725  -10.6785
            47  C1a C     4.6018  -11.7293
            48  C1a C     4.5984  -10.2734
            49  C5a C     5.9287  -11.0552
            50  O1a O     5.2725   -9.9174
            51  N1b N     6.5849  -10.6785
            52  O5a O     5.9287  -11.8163
            53  C1b C     7.2376  -11.0552
            54  C1b C     7.8972  -10.6785
            55  C5a C     8.5534  -11.0552
            56  N1b N     9.2061  -10.6785
            57  O5a O     8.5534  -11.8163
            58  C1b C     9.8699  -11.0552
            59  C1b C    10.5226  -10.6750
            60  S2a S    11.1789  -11.0552
            61  C5a C    11.8281  -10.6785
            62  C2b C    12.4843  -11.0517
            63  O5a O    11.8281   -9.9242
BOND        65
            1     7   8 1
            2     8   9 1
            3     4   5 1
            4     9  10 1
            5     1   3 1
            6    10  11 1
            7     5   6 1
            8    11  12 1
            9     1   2 1
            10    6   7 1
            11    2   4 1
            12   14  13 1 #Up
            13   13  15 1
            14   13  16 1
            15   14  17 1
            16   14  18 1
            17   15  19 2
            18   15  20 1
            19   16  21 2
            20   17  22 1
            21   17  23 1 #Down
            22   18  24 1
            23   19  25 1
            24   20  26 2
            25   22  27 1 #Down
            26   24  28 1 #Up
            27   25  29 2
            28   25  30 1
            29   27  31 1
            30   28  32 1
            31   31  33 1
            32   31  34 1
            33   31  35 2
            34   32  36 1
            35   36  37 1
            36   36  38 1
            37   36  39 2
            38   37  40 1
            39   40  41 1
            40   40  42 1
            41   40  43 2
            42   41  44 1
            43   44  45 1
            44   45  46 1
            45   45  47 1
            46   45  48 1
            47   46  49 1
            48   46  50 1
            49   49  51 1
            50   49  52 2
            51   51  53 1
            52   53  54 1
            53   54  55 1
            54   55  56 1
            55   55  57 2
            56   56  58 1
            57   58  59 1
            58   59  60 1
            59   60  61 1
            60   61  62 1
            61   61  63 2
            62   62   3 2
            63   19  21 1
            64   22  24 1
            65   26  29 1


entry: C05274
name: --- - Decanoyl-CoA
formula: C31H54N7O17P3S
kcf:
ATOM        59
            1   N4y N     0.0103    2.5655
            2   C1y C    -0.2759    1.3552
            3   C8y C    -1.2069    2.5655
            4   C8x C     0.0138    3.2655
            5   C1y C    -0.4931    0.7000
            6   O2x O    -0.8517    1.7724
            7   C8y C    -1.2069    3.2655
            8   N5x N    -1.8207    2.2103
            9   N5x N    -0.5966    3.6241
            10  C1y C    -1.2000    0.7000
            11  O1a O    -0.0793    0.1414
            12  C1y C    -1.4207    1.3655
            13  C8y C    -1.8207    3.6172
            14  C8x C    -2.4207    2.5655
            15  O2b O    -1.5552    0.2000
            16  C1b C    -2.0724    1.5690
            17  N5x N    -2.4207    3.2655
            18  N1a N    -1.8207    4.3138
            19  P1b P    -2.2966    0.2069
            20  O2b O    -3.0276    1.1207
            21  O1c O    -2.2448    0.8690
            22  O1c O    -2.9793    0.1897
            23  O3b O    -2.3034   -0.4966
            24  P1b P    -4.1379    1.1069
            25  O2c O    -4.1379   -0.3655
            26  O1c O    -4.1310    1.8103
            27  O3b O    -4.8379    1.1207
            28  P1b P    -4.1345   -1.7897
            29  O2b O    -3.4069   -1.7724
            30  O1c O    -4.1448   -2.6103
            31  O3b O    -4.8345   -1.7759
            32  C1b C    -2.8103   -1.4276
            33  C1d C    -2.2034   -1.7724
            34  C1c C    -1.6000   -1.4276
            35  C1a C    -2.2138   -2.3931
            36  C1a C    -2.2207   -1.0552
            37  C5a C    -0.9966   -1.7724
            38  O1a O    -1.6000   -0.7276
            39  N1b N    -0.3931   -1.4276
            40  O5a O    -0.9966   -2.4690
            41  C1b C     0.2069   -1.7724
            42  C1b C     0.8103   -1.4276
            43  C5a C     1.4172   -1.7724
            44  N1b N     2.0172   -1.4276
            45  O5a O     1.4172   -2.4690
            46  C1b C     2.6207   -1.7724
            47  C1b C     3.2241   -1.4241
            48  S2a S     3.8241   -1.7724
            49  C5a C     4.4310   -1.4276
            50  C1b C     5.0310   -1.7759
            51  O5a O     4.4241   -0.7276
            52  C1b C     5.6345   -1.4276
            53  C1b C     6.2345   -1.7793
            54  C1b C     6.8414   -1.4310
            55  C1b C     6.8379   -0.7310
            56  C1b C     7.4379   -0.3759
            57  C1b C     7.4310    0.3276
            58  C1b C     6.8172    0.6759
            59  C1a C     6.2069    0.3276
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    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   53  54 1
            54   54  55 1
            55   55  56 1
            56   56  57 1
            57   57  58 1
            58   58  59 1
            59    7   9 1
            60   10  12 1
            61   14  17 1


entry: C05275
name: --- - trans-Dec-2-enoyl-CoA - (2E)-Decenoyl-CoA
formula: C31H52N7O17P3S
kcf:
ATOM        59
            1   C1b C    15.2802  -11.0924
            2   C1b C    15.9947  -10.6799
            3   C2b C    14.5658  -10.6799
            4   C1b C    16.7092  -11.0924
            5   C1b C    17.4237  -10.6799
            6   C1b C    18.1381  -11.0924
            7   C1b C    18.8526  -10.6799
            8   C1a C    19.5671  -11.0924
            9   N4y N     8.4497   -6.3302
            10  C1y C     8.1392   -7.6536
            11  C8y C     7.1305   -6.3302
            12  C8x C     8.4531   -5.5656
            13  C1y C     7.9053   -8.3656
            14  O2x O     7.5107   -7.1961
            15  C8y C     7.1305   -5.5656
            16  N5x N     6.4639   -6.7214
            17  N5x N     7.7901   -5.1855
            18  C1y C     7.1339   -8.3656
            19  O1a O     8.3559   -8.9763
            20  C1y C     6.8931   -7.6357
            21  C8y C     6.4639   -5.1924
            22  C8x C     5.8036   -6.3302
            23  O2b O     6.7461   -8.9100
            24  C1b C     6.1845   -7.4121
            25  N5x N     5.8036   -5.5656
            26  N1a N     6.4639   -4.4353
            27  P1b P     5.9436   -8.9031
            28  O2b O     5.1474   -7.9082
            29  O1c O     5.9996   -8.1766
            30  O1c O     5.1999   -8.9204
            31  O3b O     5.9367   -9.6642
            32  P1b P     3.9400   -7.9185
            33  O2c O     3.9400   -9.5241
            34  O1c O     3.9469   -7.1540
            35  O3b O     3.1789   -7.9082
            36  P1b P     3.9434  -11.0746
            37  O2b O     4.7320  -11.0531
            38  O1c O     3.9331  -11.9681
            39  O3b O     3.1823  -11.0566
            40  C1b C     5.3814  -10.6799
            41  C1d C     6.0409  -11.0531
            42  C1c C     6.7013  -10.6799
            43  C1a C     6.0306  -11.7307
            44  C1a C     6.0237  -10.2749
            45  C5a C     7.3574  -11.0531
            46  O1a O     6.7013   -9.9189
            47  N1b N     8.0137  -10.6799
            48  O5a O     7.3574  -11.8142
            49  C1b C     8.6664  -11.0531
            50  C1b C     9.3260  -10.6799
            51  C5a C     9.9822  -11.0531
            52  N1b N    10.6349  -10.6799
            53  O5a O     9.9822  -11.8142
            54  C1b C    11.2987  -11.0531
            55  C1b C    11.9514  -10.6764
            56  S2a S    12.6076  -11.0531
            57  C5a C    13.2569  -10.6799
            58  C2b C    13.9096  -11.0531
            59  O5a O    13.2569   -9.9258
BOND        61
            1     5   6 1
            2     1   2 1
            3     6   7 1
            4     2   4 1
            5     7   8 1
            6     4   5 1
            7     1   3 1
            8    10   9 1 #Up
            9     9  11 1
            10    9  12 1
            11   10  13 1
            12   10  14 1
            13   11  15 2
            14   11  16 1
            15   12  17 2
            16   13  18 1
            17   13  19 1 #Down
            18   14  20 1
            19   15  21 1
            20   16  22 2
            21   18  23 1 #Down
            22   20  24 1 #Up
            23   21  25 2
            24   21  26 1
            25   23  27 1
            26   24  28 1
            27   27  29 1
            28   27  30 1
            29   27  31 2
            30   28  32 1
            31   32  33 1
            32   32  34 1
            33   32  35 2
            34   33  36 1
            35   36  37 1
            36   36  38 1
            37   36  39 2
            38   37  40 1
            39   40  41 1
            40   41  42 1
            41   41  43 1
            42   41  44 1
            43   42  45 1
            44   42  46 1
            45   45  47 1
            46   45  48 2
            47   47  49 1
            48   49  50 1
            49   50  51 1
            50   51  52 1
            51   51  53 2
            52   52  54 1
            53   54  55 1
            54   55  56 1
            55   56  57 1
            56   57  58 1
            57   57  59 2
            58   58   3 2
            59   15  17 1
            60   18  20 1
            61   22  25 1


entry: C05276
name: --- - trans-Oct-2-enoyl-CoA - (2E)-Octenoyl-CoA
formula: C29H48N7O17P3S
kcf:
ATOM        57
            1   N4y N     0.1828    2.3966
            2   C1y C    -0.0828    1.3035
            3   C8y C    -0.9207    2.3966
            4   C8x C     0.1828    3.0345
            5   C1y C    -0.2724    0.7103
            6   O2x O    -0.6034    1.6793
            7   C8y C    -0.9207    3.0345
            8   N5x N    -1.4724    2.0759
            9   N5x N    -0.3724    3.3517
            10  C1y C    -0.9138    0.7103
            11  O1a O     0.0966    0.2034
            12  C1y C    -1.1138    1.3138
            13  C8y C    -1.4724    3.3483
            14  C8x C    -2.0172    2.3966
            15  O2b O    -1.2379    0.2621
            16  C1b C    -1.7035    1.4966
            17  N5x N    -2.0172    3.0345
            18  N1a N    -1.4759    3.9793
            19  P1b P    -1.9069    0.2655
            20  O2b O    -2.5655    1.0897
            21  O1c O    -1.8586    0.8655
            22  O1c O    -2.5241    0.2517
            23  O3b O    -1.9138   -0.3655
            24  P1b P    -3.5690    1.0793
            25  O2c O    -3.5690   -0.2517
            26  O1c O    -3.5690    1.7172
            27  O3b O    -4.2000    1.0897
            28  P1b P    -3.5690   -1.5345
            29  O2b O    -2.8793   -1.5345
            30  O1c O    -3.5621   -2.1690
            31  O3b O    -4.2931   -1.5414
            32  C1b C    -2.3690   -1.2103
            33  C1d C    -1.8241   -1.5241
            34  C1c C    -1.2793   -1.2069
            35  C1a C    -1.8069   -2.0552
            36  C1a C    -1.8345   -0.8724
            37  C5a C    -0.7345   -1.5241
            38  O1a O    -1.2793   -0.5793
            39  N1b N    -0.1897   -1.2069
            40  O5a O    -0.7345   -2.1517
            41  C1b C     0.3586   -1.5241
            42  C1b C     0.9034   -1.2069
            43  C5a C     1.4483   -1.5241
            44  N1b N     1.9931   -1.2069
            45  O5a O     1.4483   -2.1517
            46  C1b C     2.5379   -1.5241
            47  C1b C     3.0828   -1.2069
            48  S2a S     3.6241   -1.5207
            49  C5a C     4.1690   -1.2069
            50  C2b C     4.7138   -1.5207
            51  O5a O     4.1690   -0.5793
            52  C2b C     5.2586   -1.2069
            53  C1b C     5.8035   -1.5207
            54  C1b C     6.3483   -1.2069
            55  C1b C     6.8931   -1.5207
            56  C1b C     7.4414   -1.2069
            57  C1a C     7.9828   -1.5207
BOND        59
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 2
            52   52  53 1
            53   53  54 1
            54   54  55 1
            55   55  56 1
            56   56  57 1
            57    7   9 1
            58   10  12 1
            59   14  17 1


entry: C05279
name: --- - trans,cis-Lauro-2,6-dienoyl-CoA
formula: C33H54N7O17P3S
kcf:
ATOM        61
            1   N4y N    -0.6414    1.3655
            2   C1y C    -1.1379    1.2069
            3   C8y C     0.2552    1.3655
            4   C8x C    -0.6414    1.8897
            5   C1y C    -1.3000    0.7138
            6   O2x O    -1.5586    1.5172
            7   C8y C     0.2586    1.8897
            8   N5x N     0.7069    1.1069
            9   N5x N    -0.1931    2.1483
            10  C1y C    -1.8207    0.7138
            11  O1a O    -0.9931    0.2931
            12  C1y C    -1.9793    1.2069
            13  C8y C     0.7069    2.1448
            14  C8x C     1.1552    1.3621
            15  O2b O    -2.0862    0.3172
            16  C1b C    -2.4759    1.3690
            17  N5x N     1.1552    1.8862
            18  N1a N     0.7103    2.6621
            19  P1b P    -2.7724    0.3172
            20  O2b O    -3.2207    0.9793
            21  O1c O    -3.3172    0.3172
            22  O1c O    -2.7724    0.9241
            23  O3b O    -2.7724   -0.2034
            24  P1b P    -3.7448    0.9793
            25  O2c O    -3.7345   -0.0655
            26  O1c O    -3.7448    1.5035
            27  O3b O    -4.2621    0.9862
            28  P1b P    -3.7483   -1.0035
            29  O2b O    -3.2241   -1.0035
            30  O1c O    -3.7517   -1.5241
            31  O3b O    -4.2690   -1.0035
            32  C1b C    -2.7793   -0.7414
            33  C1d C    -2.3276   -1.0035
            34  C1c C    -1.8828   -0.7414
            35  C1a C    -2.3276   -1.5241
            36  C1a C    -2.3310   -0.4862
            37  C5a C    -1.4310   -1.0035
            38  O1a O    -1.8828   -0.2241
            39  N1b N    -0.9828   -0.7414
            40  O5a O    -1.4310   -1.5241
            41  C1b C    -0.5345   -1.0035
            42  C1b C    -0.0862   -0.7414
            43  C5a C     0.3621   -1.0035
            44  N1b N     0.8138   -0.7414
            45  O5a O     0.3621   -1.5241
            46  C1b C     1.2586   -1.0035
            47  C1b C     1.7069   -0.7414
            48  S2a S     2.1517   -1.0000
            49  C5a C     2.6448   -0.7310
            50  C2b C     3.1241   -1.0138
            51  O5a O     2.6517   -0.1724
            52  C2b C     3.6034   -0.7345
            53  C1b C     4.0828   -1.0138
            54  C1b C     4.5655   -0.7345
            55  C2b C     5.0448   -1.0138
            56  C2b C     5.6035   -1.0138
            57  C1b C     6.0828   -0.7310
            58  C1b C     6.5655   -1.0103
            59  C1b C     7.0448   -0.7276
            60  C1b C     7.5241   -1.0069
            61  C1a C     8.0069   -0.7276
BOND        63
            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 1
            54   54  55 1
            55   55  56 2
            56   56  57 1
            57   57  58 1
            58   58  59 1
            59   59  60 1
            60   60  61 1
            61    7   9 1
            62   10  12 1
            63   14  17 1


entry: C05280
name: --- - cis,cis-3,6-Dodecadienoyl-CoA
formula: C33H54N7O17P3S
kcf:
ATOM        61
            1   N4y N    -0.4724    2.0793
            2   C1y C    -0.6931    1.1586
            3   C8y C    -1.4000    2.0793
            4   C8x C    -0.4724    2.6172
            5   C1y C    -0.8552    0.6621
            6   O2x O    -1.1310    1.4759
            7   C8y C    -1.4000    2.6172
            8   N5x N    -1.8655    1.8103
            9   N5x N    -0.9379    2.8862
            10  C1y C    -1.3966    0.6621
            11  O1a O    -0.5414    0.2310
            12  C1y C    -1.5655    1.1655
            13  C8y C    -1.8655    2.8793
            14  C8x C    -2.3241    2.0793
            15  O2b O    -1.6690    0.2793
            16  C1b C    -2.0586    1.3241
            17  N5x N    -2.3241    2.6172
            18  N1a N    -1.8655    3.4103
            19  P1b P    -2.2310    0.2828
            20  O2b O    -2.7862    0.9793
            21  O1c O    -2.1897    0.7897
            22  O1c O    -2.7483    0.2724
            23  O3b O    -2.2345   -0.2483
            24  P1b P    -3.6310    0.9690
            25  O2c O    -3.6310   -0.1517
            26  O1c O    -3.6276    1.5069
            27  O3b O    -4.1655    0.9793
            28  P1b P    -3.6276   -1.2345
            29  O2b O    -3.0759   -1.2207
            30  O1c O    -3.6379   -1.8621
            31  O3b O    -4.1621   -1.2241
            32  C1b C    -2.6207   -0.9586
            33  C1d C    -2.1586   -1.2241
            34  C1c C    -1.4724   -0.9655
            35  C1a C    -2.1517   -1.6690
            36  C1a C    -2.1517   -0.7138
            37  C5a C    -1.0103   -1.2310
            38  O1a O    -1.4724   -0.4379
            39  N1b N    -0.5517   -0.9655
            40  O5a O    -1.0103   -1.7621
            41  C1b C    -0.0931   -1.2310
            42  C1b C     0.3655   -0.9655
            43  C5a C     0.8241   -1.2310
            44  N1b N     1.2828   -0.9655
            45  O5a O     0.8241   -1.7621
            46  C1b C     1.7414   -1.2310
            47  C1b C     2.2034   -0.9655
            48  S2a S     2.6586   -1.2345
            49  C5a C     3.1103   -0.9552
            50  C1b C     3.6517   -1.2483
            51  O5a O     3.1000   -0.4241
            52  C2b C     4.0414   -0.8586
            53  C2b C     4.5621   -0.8586
            54  C1b C     4.9103   -1.2000
            55  C2b C     5.4793   -0.8586
            56  C2b C     6.0172   -0.8586
            57  C1b C     6.4035   -1.1552
            58  C1b C     6.8690   -0.8897
            59  C1b C     7.3448   -1.0931
            60  C1b C     7.7862   -0.8586
            61  C1a C     8.1103   -1.0966
BOND        63
            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 2
            53   53  54 1
            54   54  55 1
            55   55  56 2
            56   56  57 1
            57   57  58 1
            58   58  59 1
            59   59  60 1
            60   60  61 1
            61    7   9 1
            62   10  12 1
            63   14  17 1


entry: C05282
name: --- - (5-L-Glutamyl)-L-glutamate
formula: C6H10O4
kcf:
ATOM        10
            1   C1c C    -0.0759   -0.6759
            2   C1b C    -0.0759    0.0759
            3   C6a C    -0.0759   -1.4241
            4   C1a C     0.6759   -0.6759
            5   C1b C    -0.0759    0.8241
            6   O6a O    -0.7241   -1.8000
            7   O6a O     0.5759   -1.8000
            8   C6a C    -0.0759    1.5759
            9   O6a O     0.5759    1.9517
            10  O6a O    -0.7241    1.9517
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     8  10 2


entry: C05283
name: --- - (5-L-Glutamyl)-L-glutamine
formula: C7H12O3
kcf:
ATOM        10
            1   C1c C    -0.0759   -0.7069
            2   C1b C    -0.0759    0.0448
            3   C6a C    -0.0759   -1.4552
            4   C1a C     0.6759   -0.7069
            5   C1b C    -0.0759    0.7931
            6   O6a O    -0.7241   -1.8310
            7   O6a O     0.5759   -1.8310
            8   C5a C    -0.0759    1.5448
            9   C1a C     0.4552    2.0759
            10  O5a O    -0.6034    2.0724
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     8  10 2


entry: C05284
formula: C19H26O3
name:
--- 
- 11beta-Hydroxyandrost-4-ene-3,17-dione
- Androst-4-ene-3,17-dione-11beta-ol
- 4-Androsten-11beta-ol-3,17-dione

kcf:
ATOM        22
            1   C1y C    -0.1759    0.0276
            2   C1z C    -1.1172   -0.5103
            3   C1y C     0.7552   -0.5138
            4   C1y C    -0.1724    1.1069
            5   C2y C    -1.1207   -1.5931
            6   C1x C    -2.0552    0.0310
            7   C1a C    -1.1241    0.5759
            8   C1y C     1.6897    0.0172
            9   C1x C     0.7552   -1.6000
            10  C1x C     0.7655    1.6414
            11  O1a O    -0.9379    1.8690
            12  C1x C    -0.1862   -2.1379
            13  C2x C    -2.0552   -2.1345
            14  C1x C    -2.9897   -0.5103
            15  C1z C     1.6965    1.0966
            16  C1x C     2.7138   -0.3207
            17  C5x C    -2.9897   -1.5931
            18  C5x C     2.7241    1.4276
            19  C1a C     1.6897    2.1828
            20  C1x C     3.3552    0.5483
            21  O5x O    -3.9345   -2.1310
            22  O5x O     2.7172    2.5103
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1 #Up
            11    5  12 1
            12    5  13 2
            13    6  14 1
            14    8  15 1
            15    8  16 1
            16   13  17 1
            17   15  18 1
            18   15  19 1 #Up
            19   16  20 1
            20   17  21 2
            21   18  22 2
            22    9  12 1
            23   10  15 1
            24   14  17 1
            25   18  20 1


entry: C05285
name: --- - Adrenosterone
formula: C19H24O3
kcf:
ATOM        22
            1   C1y C    -0.2586    0.0276
            2   C1z C    -1.5138   -0.7034
            3   C1y C     1.0138   -0.6828
            4   C5x C    -0.2897    1.5000
            5   C2y C    -1.4862   -2.1586
            6   C1x C    -2.7759    0.0000
            7   C1a C    -1.5379    0.7483
            8   C1y C     2.2759    0.1034
            9   C1x C     1.0138   -2.1207
            10  C1x C     0.9759    2.2552
            11  O5x O    -1.5483    2.2103
            12  C1x C    -0.2138   -2.8690
            13  C2x C    -2.7586   -2.9172
            14  C1x C    -4.0621   -0.7345
            15  C1z C     2.2345    1.5586
            16  C1x C     3.6793   -0.3345
            17  C5x C    -4.0621   -2.2103
            18  C5x C     3.6310    2.0414
            19  C1a C     2.4207    2.9966
            20  C1x C     4.5034    0.8483
            21  O5x O    -5.3000   -2.9517
            22  O5x O     4.0621    3.3931
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 2
            11    5  12 1
            12    5  13 2
            13    6  14 1
            14    8  15 1
            15    8  16 1
            16   13  17 1
            17   15  18 1
            18   15  19 1 #Up
            19   16  20 1
            20   17  21 2
            21   18  22 2
            22    9  12 1
            23   10  15 1
            24   14  17 1
            25   18  20 1


entry: C05290
name: --- - 19-Hydroxyandrost-4-ene-3,17-dione - 19-Hydroxyandrostenedione
formula: C19H26O3
kcf:
ATOM        22
            1   C1z C    -1.8138   -0.7448
            2   C1y C    -0.2655    0.1172
            3   C2y C    -1.8483   -2.5621
            4   C1x C    -3.3828    0.1448
            5   C1b C    -1.7897    1.0276
            6   C1y C     1.2862   -0.8103
            7   C1x C    -0.2483    1.8931
            8   C1x C    -0.3034   -3.5103
            9   C2x C    -3.4448   -3.4586
            10  C1x C    -4.9724   -0.7345
            11  O1a O    -3.3621    1.9552
            12  C1y C     2.8793    0.0759
            13  C1x C     1.2552   -2.6276
            14  C1x C     1.3483    2.7862
            15  C5x C    -4.9724   -2.5345
            16  C1z C     2.9310    1.8517
            17  C1x C     4.5862   -0.5034
            18  O5x O    -6.5828   -3.4241
            19  C5x C     4.6414    2.3931
            20  C1a C     3.1379    3.6552
            21  C1x C     5.6931    0.9034
            22  O5x O     5.2345    4.1069
BOND        25
            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 2
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    9  15 1
            15   12  16 1
            16   12  17 1
            17   15  18 2
            18   16  19 1
            19   16  20 1 #Up
            20   17  21 1
            21   19  22 2
            22    8  13 1
            23   10  15 1
            24   14  16 1
            25   19  21 1


entry: C05291
name: --- - 7alpha-Hydroxytestosterone
formula: C19H28O3
kcf:
ATOM        22
            1   C1y C    -0.2345    0.1069
            2   C1y C     0.4138   -0.2724
            3   C1z C    -0.8862   -0.2655
            4   C1x C    -0.2276    0.8552
            5   C1y C     1.0621    0.1000
            6   C1y C     0.4103   -1.0207
            7   C2y C    -0.8862   -1.0172
            8   C1x C    -1.5345    0.1103
            9   C1a C    -0.8931    0.4828
            10  C1x C     0.4241    1.2241
            11  C1z C     1.0690    0.8448
            12  C1x C     2.3517    0.0897
            13  C1x C    -0.2414   -1.3931
            14  O1a O     1.0552   -1.3966
            15  C2x C    -1.5345   -1.3897
            16  C1x C    -2.1828   -0.2655
            17  C1y C     1.7172    1.2138
            18  C1a C     1.0621    1.5966
            19  C1x C     2.3586    0.8345
            20  C5x C    -2.1828   -1.0172
            21  O1a O     1.7138    1.9621
            22  O5x O    -2.8345   -1.3862
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1 #Down
            14    7  15 2
            15    8  16 1
            16   11  17 1
            17   11  18 1
            18   12  19 1
            19   15  20 1
            20   17  21 1
            21   20  22 2
            22    7  13 1
            23   10  11 1
            24   16  20 1
            25   17  19 1


entry: C05293
name: --- - 5beta-Dihydrotestosterone
formula: C19H30O2
kcf:
ATOM        21
            1   C1y C     9.8905   -6.8836
            2   C1y C     9.1867   -6.4759
            3   C1y C    10.5977   -6.4690
            4   C1x C     9.8940   -7.6949
            5   C1z C     8.5397   -6.8871
            6   C1x C     9.1730   -5.6473
            7   C1z C    10.5977   -5.6583
            8   C1x C    12.0003   -6.4759
            9   C1x C     9.1902   -8.0917
            10  C1y C     8.5397   -7.6770
            11  C1x C     7.7945   -6.4904
            12  C1a C     8.5008   -6.0790
            13  C1x C     9.8871   -5.2540
            14  C1y C    11.3000   -5.2505
            15  C1a C    10.5777   -4.8540
            16  C1x C    12.0038   -5.6652
            17  C1x C     7.7945   -8.0952
            18  C1x C     7.1087   -6.8871
            19  O1a O    11.3000   -4.4440
            20  C5x C     7.1087   -7.6874
            21  O5x O     6.4195   -8.0848
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   14  19 1 #Up
            19   17  20 1
            20   20  21 2
            21    7  13 1
            22    9  10 1
            23   14  16 1
            24   18  20 1


entry: C05294
name: --- - 19-Hydroxytestosterone - 17beta,19-Dihydroxyandrost-4-en-3-one
formula: C19H28O3
kcf:
ATOM        22
            1   C1z C    -1.4276   -0.6138
            2   C1y C    -0.1966    0.0828
            3   C2y C    -1.4276   -2.0759
            4   C1x C    -2.6655    0.0828
            5   C1b C    -1.4276    0.7759
            6   C1y C     1.0414   -0.6138
            7   C1x C    -0.1966    1.5069
            8   C1x C    -0.1621   -2.7897
            9   C2x C    -2.6345   -2.7897
            10  C1x C    -3.9138   -0.6138
            11  O1a O    -2.6345    1.4897
            12  C1y C     2.2655    0.0828
            13  C1x C     1.0414   -2.0759
            14  C1x C     1.0069    2.2414
            15  C5x C    -3.9138   -2.0759
            16  C1z C     2.2655    1.5069
            17  C1x C     3.6414   -0.3586
            18  O5x O    -5.1172   -2.7724
            19  C1y C     3.6414    1.9862
            20  C1a C     2.2655    2.9310
            21  C1x C     4.5000    0.7931
            22  O1a O     4.0414    3.3172
BOND        25
            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 2
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    9  15 1
            15   12  16 1
            16   12  17 1
            17   15  18 2
            18   16  19 1
            19   16  20 1 #Up
            20   17  21 1
            21   19  22 1 #Up
            22    8  13 1
            23   10  15 1
            24   14  16 1
            25   19  21 1


entry: C05296
name: --- - 7alpha-Hydroxyandrost-4-ene-3,17-dione - 7alpha-Hydroxyandrostenedione
formula: C19H26O3
kcf:
ATOM        22
            1   C1y C    -0.3897    0.3069
            2   C1y C     0.7966   -0.4448
            3   C1z C    -1.6379   -0.4448
            4   C1x C    -0.3897    1.7241
            5   C1y C     2.0379    0.3069
            6   C1y C     0.8138   -1.8586
            7   C2y C    -1.6379   -1.8586
            8   C1x C    -2.8448    0.2897
            9   C1a C    -1.6379    0.9379
            10  C1x C     0.8138    2.3724
            11  C1z C     2.0379    1.6448
            12  C1x C     3.3793   -0.1931
            13  C1x C    -0.4103   -2.5655
            14  O1a O     2.0379   -2.5483
            15  C2x C    -2.8448   -2.5655
            16  C1x C    -4.0690   -0.4621
            17  C5x C     3.3621    2.1621
            18  C1a C     2.0379    3.1207
            19  C1x C     4.1655    0.9966
            20  C5x C    -4.0690   -1.8586
            21  O5x O     3.7621    3.4897
            22  O5x O    -5.3000   -2.5483
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1 #Down
            14    7  15 2
            15    8  16 1
            16   11  17 1
            17   11  18 1 #Up
            18   12  19 1
            19   15  20 1
            20   17  21 2
            21   20  22 2
            22    7  13 1
            23   10  11 1
            24   16  20 1
            25   17  19 1


entry: C05297
name: --- - 19-Oxoandrost-4-ene-3,17-dione - 19-Oxoandrostendione
formula: C19H24O3
kcf:
ATOM        22
            1   C1z C    -0.7655   -0.3690
            2   C1y C    -0.1138    0.0034
            3   C2y C    -0.7690   -1.1172
            4   C1x C    -1.4172    0.0069
            5   C4a C    -0.7724    0.3828
            6   C1y C     0.5310   -0.3759
            7   C1x C    -0.1103    0.7517
            8   C1x C    -0.1207   -1.4966
            9   C2x C    -1.4172   -1.4931
            10  C1x C    -2.0655   -0.3690
            11  O4a O    -1.4241    0.7552
            12  C1y C     1.1793    0.0000
            13  C1x C     0.5276   -1.1241
            14  C1x C     0.5414    1.1207
            15  C5x C    -2.0655   -1.1172
            16  C1z C     1.1862    0.7448
            17  C1x C     2.4690   -0.0138
            18  O5x O    -2.7172   -1.4897
            19  C5x C     1.8345    1.1103
            20  C1a C     1.1793    1.4931
            21  C1x C     2.4759    0.7310
            22  O5x O     1.8310    1.8621
BOND        25
            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     3   9 2
            9     4  10 1
            10    5  11 2
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    9  15 1
            15   12  16 1
            16   12  17 1
            17   15  18 2
            18   16  19 1
            19   16  20 1
            20   17  21 1
            21   19  22 2
            22    8  13 1
            23   10  15 1
            24   14  16 1
            25   19  21 1


entry: C05298
name: --- - 2-Hydroxyestrone
formula: C18H22O3
kcf:
ATOM        21
            1   C1y C    -0.2414    0.2414
            2   C1y C     1.3828   -0.6690
            3   C8y C    -1.7655   -0.6690
            4   C1x C    -0.2621    2.0310
            5   C1y C     2.9379    0.2621
            6   C1x C     1.3621   -2.4862
            7   C8y C    -1.7655   -2.4862
            8   C8x C    -3.3448    0.2621
            9   C1x C     1.2966    2.9552
            10  C1z C     2.9621    2.0310
            11  C1x C     4.6897   -0.2793
            12  C1x C    -0.1759   -3.4138
            13  C8x C    -3.3690   -3.3931
            14  C8y C    -4.9207   -0.6690
            15  C5x C     4.7310    2.6069
            16  C1a C     3.3276    3.8207
            17  C1x C     5.7276    1.1862
            18  C8y C    -4.9207   -2.5035
            19  O1a O    -6.4552    0.2793
            20  O5x O     5.3552    4.3621
            21  O1a O    -6.5483   -3.4586
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 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1
            15   10  16 1 #Up
            16   11  17 1
            17   13  18 2
            18   14  19 1
            19   15  20 2
            20   18  21 1
            21    7  12 1
            22    9  10 1
            23   14  18 1
            24   15  17 1


entry: C05299
name: --- - 2-Methoxyestrone
formula: C19H24O3
kcf:
ATOM        22
            1   C1y C     0.0448    0.1207
            2   C1y C     1.6621   -0.7345
            3   C8y C    -1.4552   -0.7552
            4   C1x C     0.0241    1.9517
            5   C1y C     3.2379    0.1448
            6   C1x C     1.6621   -2.5448
            7   C8y C    -1.4793   -2.5724
            8   C8x C    -3.0724    0.1448
            9   C1x C     1.5966    2.8345
            10  C1z C     3.2379    1.9241
            11  C1x C     4.9586   -0.3966
            12  C1x C     0.1345   -3.4931
            13  C8x C    -3.0724   -3.4759
            14  C8y C    -4.6207   -0.7552
            15  C5x C     5.0034    2.5069
            16  C1a C     3.6241    3.7138
            17  C1x C     6.0172    1.1103
            18  C8y C    -4.6207   -2.5897
            19  O2a O    -6.1517    0.1621
            20  O5x O     5.6448    4.2828
            21  O1a O    -6.2586   -3.5414
            22  C1a C    -6.1103    1.9724
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1
            15   10  16 1 #Up
            16   11  17 1
            17   13  18 2
            18   14  19 1
            19   15  20 2
            20   18  21 1
            21   19  22 1
            22    7  12 1
            23    9  10 1
            24   14  18 1
            25   15  17 1


entry: C05300
name: --- - 16alpha-Hydroxyestrone
formula: C18H22O3
kcf:
ATOM        21
            1   C1y C     1.9862    0.1966
            2   C1y C     0.5931   -0.6138
            3   C1z C     1.9862    1.7241
            4   C1x C     3.4793   -0.2897
            5   C1y C    -0.7345    0.1793
            6   C1x C     0.5931   -2.1862
            7   C5x C     3.4793    2.2103
            8   C1x C     0.5931    2.5172
            9   C1a C     2.3138    3.2862
            10  C1y C     4.4000    0.9586
            11  C8y C    -2.1276   -0.6310
            12  C1x C    -0.7345    1.7241
            13  C1x C    -0.7345   -2.9690
            14  O5x O     3.9931    3.7034
            15  O1a O     6.0000    0.9586
            16  C8y C    -2.1276   -2.1862
            17  C8x C    -3.4724    0.1552
            18  C8x C    -3.4724   -2.9690
            19  C8x C    -4.8690   -0.6310
            20  C8y C    -4.8690   -2.1862
            21  O1a O    -6.2759   -2.9517
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     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 2
            14   10  15 1 #Down
            15   11  16 2
            16   11  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   20  21 1
            21    7  10 1
            22    8  12 1
            23   13  16 1
            24   19  20 1


entry: C05301
name: --- - 2-Hydroxyestradiol-17beta - 2-OH-Estradiol
formula: C18H24O3
kcf:
ATOM        21
            1   C1y C    24.7673  -18.4506
            2   C1y C    23.5860  -19.1290
            3   C1z C    24.7731  -17.0940
            4   C1x C    27.1821  -18.4798
            5   C1y C    22.4106  -18.4330
            6   C1x C    23.5860  -20.4914
            7   C1x C    23.6094  -16.4039
            8   C1y C    25.9601  -16.4273
            9   C1a C    24.7673  -15.5914
            10  C1x C    27.1298  -17.1231
            11  C8y C    21.2236  -19.1173
            12  C1x C    22.4223  -17.0763
            13  C1x C    22.3989  -21.1639
            14  O1a O    25.9544  -14.7790
            15  C8y C    21.2178  -20.4797
            16  C8x C    20.0424  -18.4330
            17  C8x C    20.0424  -21.1580
            18  C8y C    18.7970  -19.1173
            19  C8y C    18.8611  -20.4797
            20  O1a O    17.6740  -21.1580
            21  O1a O    17.5980  -18.4450
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     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    8  14 1 #Up
            14   11  15 2
            15   11  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   19  20 1
            20    7  12 1
            21    8  10 1
            22   13  15 1
            23   18  19 1
            24   18  21 1


entry: C05302
name: --- - 2-Methoxyestradiol-17beta
formula: C19H26O3
kcf:
ATOM        22
            1   C1y C     0.0345    0.0241
            2   C1y C     0.7276   -0.3862
            3   C8y C    -0.6655   -0.3793
            4   C1x C     0.0414    0.8241
            5   C1y C     1.4241    0.0138
            6   C1x C     0.7276   -1.1897
            7   C8y C    -0.6690   -1.1828
            8   C8x C    -1.3621    0.0241
            9   C1x C     0.7414    1.2207
            10  C1z C     1.4276    0.8138
            11  C1x C     2.8069   -0.0034
            12  C1x C     0.0276   -1.5862
            13  C8x C    -1.3621   -1.5828
            14  C8y C    -2.0552   -0.3793
            15  C1y C     2.1276    1.2069
            16  C1a C     1.4241    1.6172
            17  C1x C     2.8172    0.7966
            18  C8y C    -2.0586   -1.1828
            19  O2a O    -2.7690    0.0345
            20  O1a O     2.1241    2.0138
            21  O1a O    -2.7586   -1.5828
            22  C1a C    -2.7690    0.8586
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1
            15   10  16 1 #Up
            16   11  17 1
            17   13  18 2
            18   14  19 1
            19   15  20 1 #Up
            20   18  21 1
            21   19  22 1
            22    7  12 1
            23    9  10 1
            24   14  18 1
            25   15  17 1


entry: C05306
name: --- - Chlorophyll a
formula: C55H72MgN4O5
kcf:
ATOM        65
            1   C8y C    -1.0000    1.2000
            2   C8y C    -1.6724    0.8897
            3   N4y N    -1.0069    1.8414
            4   C8y C    -0.4379    0.8586
            5   C8y C    -2.3552    1.1966
            6   C1y C    -1.6690    0.1172
            7   C8y C    -0.2448    1.8483
            8   Z   Mg   -1.6586    2.4828
            9   C8y C     0.0552    1.3793
            10  C5x C    -0.4379    0.1172
            11  C1y C    -2.7828    0.9172
            12  N5x N    -2.3586    1.9414
            13  C7a C    -1.3793   -0.7379
            14  C8x C     0.1345    2.5172
            15  N4y N    -2.3552    3.1655
            16  C1a C     0.6897    1.3621
            17  O5x O     0.1103   -0.4310
            18  C1y C    -3.3759    1.4483
            19  C1b C    -2.4621    0.2862
            20  C8y C    -3.0724    1.9414
            21  O7a O    -1.8966   -1.2000
            22  O7a O    -0.6414   -0.7345
            23  C8y C    -0.2552    3.1655
            24  C8y C    -2.3552    3.9379
            25  C8y C    -3.0621    3.1655
            26  C1a C    -4.0862    1.6931
            27  C1b C    -2.4517   -2.3517
            28  C8x C    -3.4138    2.5586
            29  C1a C    -1.2172   -1.6483
            30  C8y C     0.0552    3.7759
            31  N5x N    -1.0138    3.1655
            32  C8y C    -2.9069    4.2069
            33  C8x C    -1.6931    4.3207
            34  C8y C    -3.4000    3.7241
            35  C7a C    -1.7759   -2.7414
            36  C8y C    -0.4379    4.2690
            37  C1b C     0.6793    4.0586
            38  C8y C    -1.0138    3.9379
            39  C2b C    -2.8897    4.8517
            40  C1a C    -4.2793    3.7069
            41  O7a O    -1.7793   -3.5069
            42  O7a O    -1.3793   -2.2862
            43  C1a C    -0.4414    5.0069
            44  C1a C     1.1207    3.4310
            45  C2a C    -2.3379    5.1310
            46  C1b C    -1.1069   -3.8931
            47  C2b C    -0.4966   -3.5483
            48  C2c C     0.1103   -3.9000
            49  C1b C     0.7207   -3.5483
            50  C1a C     0.1103   -4.6000
            51  C1b C     1.3241   -3.9000
            52  C1b C     1.9310   -3.5483
            53  C1c C     2.5379   -3.9000
            54  C1b C     3.1448   -3.5483
            55  C1a C     2.5379   -4.6000
            56  C1b C     3.7483   -3.9000
            57  C1b C     4.3621   -3.5483
            58  C1c C     4.9655   -3.9000
            59  C1b C     5.5690   -3.5483
            60  C1a C     4.9655   -4.6000
            61  C1b C     6.1759   -3.9000
            62  C1b C     6.7828   -3.5483
            63  C1c C     7.3862   -3.9000
            64  C1a C     7.9965   -3.5483
            65  C1a C     7.3862   -4.6000
BOND        71
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 1
            13    7  14 2
            14    8  15 1
            15    9  16 1
            16   10  17 2
            17   11  18 1
            18   11  19 1 #Up
            19   12  20 1
            20   13  21 1
            21   13  22 2
            22   14  23 1
            23   15  24 1
            24   15  25 1
            25   18  26 1 #Down
            26   19  27 1
            27   20  28 2
            28   21  29 1
            29   23  30 1
            30   23  31 2
            31   24  32 2
            32   24  33 1
            33   25  34 2
            34   27  35 1
            35   30  36 2
            36   30  37 1
            37   31  38 1
            38   32  39 1
            39   34  40 1
            40   35  41 1
            41   35  42 2
            42   36  43 1
            43   37  44 1
            44   39  45 2
            45   41  46 1
            46   46  47 1
            47   47  48 2
            48   48  49 1
            49   48  50 1
            50   49  51 1
            51   51  52 1
            52   52  53 1
            53   53  54 1
            54   53  55 1
            55   54  56 1
            56   56  57 1
            57   57  58 1
            58   58  59 1
            59   58  60 1
            60   59  61 1
            61   61  62 1
            62   62  63 1
            63   63  64 1
            64   63  65 1
            65    6  10 1
            66    7   9 1
            67   18  20 1
            68   25  28 1
            69   32  34 1
            70   33  38 2
            71   36  38 1


entry: C05307
name: --- - Chlorophyll b
formula: C55H70MgN4O6
kcf:
ATOM        66
            1   C8y C    -1.0035    1.1172
            2   C8y C    -1.6759    0.8034
            3   N4y N    -1.0103    1.7621
            4   C8y C    -0.4414    0.7793
            5   C8y C    -2.3586    1.1138
            6   C1y C    -1.6724    0.0345
            7   C8y C    -0.2483    1.7690
            8   Z   Mg   -1.6621    2.4035
            9   C8y C     0.0517    1.2931
            10  C5x C    -0.4414    0.0345
            11  C1y C    -2.7828    0.8379
            12  N5x N    -2.3621    1.8586
            13  C7a C    -1.3828   -0.8207
            14  C8x C     0.1310    2.4345
            15  N4y N    -2.3586    3.0862
            16  C1a C     0.6862    1.2828
            17  O5x O     0.1069   -0.5172
            18  C1y C    -3.3793    1.3655
            19  C1b C    -2.4621    0.2034
            20  C8y C    -3.0759    1.8586
            21  O7a O    -1.8966   -1.2862
            22  O7a O    -0.6448   -0.8172
            23  C8y C    -0.2586    3.0862
            24  C8y C    -2.3586    3.8552
            25  C8y C    -3.0655    3.0862
            26  C1a C    -4.0897    1.6069
            27  C1b C    -2.4552   -2.4310
            28  C8x C    -3.4172    2.4759
            29  C1a C    -1.2241   -1.7276
            30  C8y C     0.0517    3.6931
            31  N5x N    -1.0138    3.0862
            32  C8y C    -2.9069    4.1276
            33  C8x C    -1.6965    4.2448
            34  C8y C    -3.4034    3.6448
            35  C7a C    -1.7759   -2.8241
            36  C8y C    -0.4414    4.1897
            37  C1b C     0.6759    3.9759
            38  C8y C    -1.0138    3.8552
            39  C2b C    -2.8931    4.7724
            40  C1a C    -4.2828    3.6241
            41  O7a O    -1.7793   -3.5897
            42  O7a O    -1.3828   -2.3690
            43  C4a C    -0.4448    4.9241
            44  C1a C     1.1172    3.3483
            45  C2a C    -2.3414    5.0517
            46  C1b C    -1.1103   -3.9793
            47  O4a O     0.1897    5.2966
            48  C2b C    -0.4966   -3.6276
            49  C2c C     0.1069   -3.9828
            50  C1b C     0.7172   -3.6276
            51  C1a C     0.1069   -4.6828
            52  C1b C     1.3207   -3.9828
            53  C1b C     1.9276   -3.6276
            54  C1c C     2.5345   -3.9828
            55  C1b C     3.1414   -3.6276
            56  C1a C     2.5345   -4.6828
            57  C1b C     3.7483   -3.9828
            58  C1b C     4.3552   -3.6276
            59  C1c C     4.9621   -3.9828
            60  C1b C     5.5655   -3.6276
            61  C1a C     4.9621   -4.6828
            62  C1b C     6.1724   -3.9828
            63  C1b C     6.7793   -3.6276
            64  C1c C     7.3862   -3.9828
            65  C1a C     7.9931   -3.6276
            66  C1a C     7.3862   -4.6828
BOND        72
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 1
            13    7  14 2
            14    8  15 1
            15    9  16 1
            16   10  17 2
            17   11  18 1
            18   11  19 1 #Up
            19   12  20 1
            20   13  21 1
            21   13  22 2
            22   14  23 1
            23   15  24 1
            24   15  25 1
            25   18  26 1 #Down
            26   19  27 1
            27   20  28 2
            28   21  29 1
            29   23  30 1
            30   23  31 2
            31   24  32 2
            32   24  33 1
            33   25  34 2
            34   27  35 1
            35   30  36 2
            36   30  37 1
            37   31  38 1
            38   32  39 1
            39   34  40 1
            40   35  41 1
            41   35  42 2
            42   36  43 1
            43   37  44 1
            44   39  45 2
            45   41  46 1
            46   43  47 2
            47   46  48 1
            48   48  49 2
            49   49  50 1
            50   49  51 1
            51   50  52 1
            52   52  53 1
            53   53  54 1
            54   54  55 1
            55   54  56 1
            56   55  57 1
            57   57  58 1
            58   58  59 1
            59   59  60 1
            60   59  61 1
            61   60  62 1
            62   62  63 1
            63   63  64 1
            64   64  65 1
            65   64  66 1
            66    6  10 1
            67    7   9 1
            68   18  20 1
            69   25  28 1
            70   32  34 1
            71   33  38 2
            72   36  38 1


entry: C05308
name: --- - Linaloyl diphosphate
formula: C10H20O7P2
kcf:
ATOM        19
            1   C1a C    22.7500  -11.2000
            2   C1d C    23.6600  -12.3200
            3   C2b C    24.8500  -13.0200
            4   C2a C    26.1100  -12.3200
            5   C1b C    22.4700  -13.0200
            6   C1b C    21.2100  -12.3200
            7   C2b C    20.0200  -13.0200
            8   C2c C    18.8300  -12.3200
            9   C1a C    17.5700  -13.0200
            10  C1a C    18.8300  -10.9200
            11  O2b O    24.5700  -11.2000
            12  P1b P    24.5700   -9.7300
            13  O2c O    25.9700   -9.7300
            14  O1c O    23.1700   -9.7300
            15  O3b O    24.5700   -8.3300
            16  P1b P    27.3700   -9.7300
            17  O1c O    28.7700   -9.7300
            18  O1c O    27.3700  -11.2000
            19  O3b O    27.3700   -8.2600
BOND        18
            1     2   1 1
            2     2   3 1
            3     3   4 2
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     8  10 1
            10    2  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 1
            14   12  15 2
            15   13  16 1
            16   16  17 1
            17   16  18 1
            18   16  19 2


entry: C05313
name: --- - 3-Hexaprenyl-4-hydroxy-5-methoxybenzoate
formula: C38H56O4
kcf:
ATOM        42
            1   C2b C    22.7215   -8.8237
            2   C2c C    23.4360   -9.2362
            3   C1b C    24.1505   -8.8237
            4   C1a C    23.4360  -10.0612
            5   C1b C    22.0071   -9.2362
            6   C2b C    19.8637   -8.8237
            7   C2c C    20.5781   -9.2362
            8   C1b C    21.2926   -8.8237
            9   C1a C    20.5781  -10.0612
            10  C1b C    19.1492   -9.2362
            11  C2b C    17.0090   -8.8237
            12  C2c C    17.7235   -9.2362
            13  C1b C    18.4380   -8.8237
            14  C1a C    17.7235  -10.0612
            15  C1b C    16.2946   -9.2362
            16  C1b C    10.5788   -9.2362
            17  C2b C    11.2933   -8.8237
            18  C8y C     9.8643   -8.8237
            19  C2c C    12.0077   -9.2362
            20  C1b C    12.7222   -8.8237
            21  C1a C    12.0077  -10.0612
            22  C1b C    13.4367   -9.2362
            23  C2b C    14.1512   -8.8237
            24  C2c C    14.8656   -9.2362
            25  C1b C    15.5801   -8.8237
            26  C1a C    14.8656  -10.0612
            27  C1b C    24.8650   -9.2362
            28  C2b C    25.5794   -8.8237
            29  C2c C    26.2939   -9.2362
            30  C1a C    27.0084   -8.8237
            31  C1a C    26.2939  -10.0612
            32  C8y C     9.1513   -9.2444
            33  C8x C     9.8643   -7.9969
            34  C8y C     8.4348   -8.8237
            35  O1a O     9.1513  -10.0678
            36  C8y C     9.1513   -7.5906
            37  C8x C     8.4348   -7.9969
            38  O2a O     7.7107   -9.2444
            39  C6a C     9.1513   -6.7638
            40  C1a C     6.9941   -8.8237
            41  O6a O     9.8678   -6.3431
            42  O6a O     8.4348   -6.3362
BOND        42
            1    22  23 1
            2    12  13 1
            3    23  24 2
            4     2   4 1
            5    24  25 1
            6    12  14 1
            7    24  26 1
            8    25  15 1
            9    13  10 1
            10    8   5 1
            11    7   8 1
            12    3  27 1
            13   11  15 1
            14   27  28 1
            15   28  29 2
            16    7   9 1
            17   29  30 1
            18   16  17 1
            19   29  31 1
            20    1   5 1
            21   16  18 1
            22    6  10 1
            23   17  19 2
            24    2   3 1
            25   19  20 1
            26    1   2 2
            27   19  21 1
            28   11  12 2
            29   20  22 1
            30    6   7 2
            31   18  32 2
            32   18  33 1
            33   32  34 1
            34   32  35 1
            35   33  36 2
            36   34  37 2
            37   34  38 1
            38   36  39 1
            39   38  40 1
            40   39  41 1
            41   39  42 2
            42   36  37 1


entry: C05314
formula: C17H19N
name:
--- 
- N-Methyl-(R,S)-tetrahydrobenzylisoquinoline
- N-Methyl-(RS)-1-benzyl-1,2,3,4-tetrahydroisoquinoline

kcf:
ATOM        18
            1   C8y C     3.9823  -13.0328
            2   C1y C     4.7030  -12.6224
            3   C8y C     3.9789  -13.8603
            4   C8x C     3.2685  -12.6190
            5   C1b C     4.7065  -11.7948
            6   N1y N     5.4203  -13.0397
            7   C1x C     4.6961  -14.2810
            8   C8x C     3.2685  -14.2776
            9   C8x C     2.5478  -13.0328
            10  C8y C     5.4203  -11.3707
            11  C1x C     5.4168  -13.8672
            12  C1a C     6.2444  -13.0362
            13  C8x C     2.5478  -13.8603
            14  C8x C     6.1375  -11.7879
            15  C8x C     5.4203  -10.5431
            16  C8x C     6.8547  -11.3707
            17  C8x C     6.1375  -10.1328
            18  C8x C     6.8547  -10.5431
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    8  13 1
            13   10  14 2
            14   10  15 1
            15   14  16 1
            16   15  17 2
            17   16  18 2
            18    7  11 1
            19    9  13 2
            20   17  18 1


entry: C05315
name: --- - Palmatine - 5,6-Dihydro-2,3,9,10-tetramethoxydibenzo[a,g]quinolizinium
formula: C21H22NO4
kcf:
ATOM        26
            1   C8y C    -0.1069    0.2276
            2   C8y C    -0.8310    0.6276
            3   N5y N     0.6069    0.6448 #+
            4   C8x C    -0.1034   -0.5966
            5   C8y C    -0.8379    1.4552
            6   C8x C    -1.5414    0.2000
            7   C8x C     1.3207    0.2414
            8   C1x C     0.5966    1.4724
            9   C8y C     0.6207   -1.0035
            10  C8x C    -1.5655    1.8655
            11  C1x C    -0.1276    1.8793
            12  C8y C    -2.2690    0.6034
            13  C8y C     1.3310   -0.5862
            14  C8x C     0.6241   -1.8310
            15  C8y C    -2.2828    1.4345
            16  O2a O    -2.9759    0.1793
            17  C8y C     2.0448   -0.9966
            18  C8x C     1.3414   -2.2345
            19  O2a O    -3.0035    1.8345
            20  C1a C    -3.6966    0.5793
            21  C8y C     2.0552   -1.8172
            22  O2a O     2.7621   -0.5724
            23  C1a C    -3.7103    1.4103
            24  O2a O     2.7724   -2.2310
            25  C1a C     3.4793   -0.9759
            26  C1a C     3.4931   -1.8103
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14   10  15 1
            15   12  16 1
            16   13  17 1
            17   14  18 2
            18   15  19 1
            19   16  20 1
            20   17  21 2
            21   17  22 1
            22   19  23 1
            23   21  24 1
            24   22  25 1
            25   24  26 1
            26    8  11 1
            27    9  13 2
            28   12  15 2
            29   18  21 1


entry: C05316
formula: C22H19NO6
name:
--- 
- Dihydromacarpine
- 13,14-Dihydro-5,7-dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]-1,3- dioxolo[4,5-i]phenanthridine

kcf:
ATOM        29
            1   C8y C    15.6523  -13.6772
            2   C8y C    14.9386  -14.0880
            3   C8y C    16.3701  -14.1034
            4   C8x C    15.6663  -12.8556
            5   C8y C    14.9232  -14.9110
            6   C8y C    14.2222  -13.6632
            7   C8y C    17.0838  -13.6996
            8   N1y N    16.3631  -14.9320
            9   C8y C    16.3855  -12.4518
            10  C1x C    15.6411  -15.3373
            11  C8x C    13.5015  -14.0810
            12  O2a O    14.2277  -12.8402
            13  C8y C    17.0978  -12.8725
            14  C8x C    17.7877  -14.1188
            15  C1a C    17.0809  -15.3443
            16  C1a C    13.5099  -12.4265
            17  C8x C    17.8101  -12.4743
            18  C8y C    18.5055  -13.7094
            19  C8y C    18.5195  -12.8864
            20  O2x O    19.2809  -13.9787
            21  O2x O    19.3033  -12.6509
            22  C1x C    19.7772  -13.3211
            23  C8y C    14.2072  -15.3323
            24  C8y C    13.4945  -14.9096
            25  O2x O    12.8722  -15.4568
            26  C1x C    13.2004  -16.2176
            27  O2x O    14.0254  -16.1407
            28  O2a O    16.3946  -11.6269
            29  C1a C    15.6847  -11.2066
BOND        34
            1     3   8 1
            2     4   9 2
            3     5  23 1
            4     5  10 1
            5     6  11 2
            6     6  12 1
            7     7  13 2
            8     7  14 1
            9     8  15 1
            10   12  16 1
            11   13  17 1
            12   14  18 2
            13   17  19 2
            14   18  20 1
            15   19  21 1
            16   20  22 1
            17    8  10 1
            18    9  13 1
            19   11  24 1
            20   18  19 1
            21   21  22 1
            22    1   2 1
            23    1   3 2
            24    1   4 1
            25    2   5 2
            26   23  24 2
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  23 1
            31    2   6 1
            32    9  28 1
            33    3   7 1
            34   28  29 1


entry: C05317
name: --- - Nororientaline
formula: C18H21NO4
kcf:
ATOM        23
            1   C8y C    -0.7793   -0.5862
            2   C8y C    -0.7828   -1.4172
            3   C1y C    -0.0586   -0.1759
            4   C8x C    -1.4966   -0.1759
            5   C8x C    -1.4966   -1.8310
            6   C1x C    -0.0655   -1.8345
            7   C1b C    -0.0552    0.6517
            8   N1x N     0.6586   -0.5931
            9   C8y C    -2.2172   -0.5862
            10  C8y C    -2.2172   -1.4172
            11  C1x C     0.6552   -1.4207
            12  C8y C     0.6621    1.0621
            13  O1a O    -2.9310   -0.1724
            14  O2a O    -2.9310   -1.8276
            15  C8x C     1.3724    0.6448
            16  C8x C     0.6621    1.8862
            17  C1a C    -3.6517   -1.4138
            18  C8y C     2.0862    1.0552
            19  C8x C     1.3793    2.2966
            20  C8y C     2.0897    1.8793
            21  O2a O     2.8000    0.6379
            22  O1a O     2.8069    2.2897
            23  C1a C     3.5103    1.0552
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    9  13 1
            13   10  14 1
            14   12  15 2
            15   12  16 1
            16   14  17 1
            17   15  18 1
            18   16  19 2
            19   18  20 2
            20   18  21 1
            21   20  22 1
            22   21  23 1
            23    8  11 1
            24    9  10 2
            25   19  20 1


entry: C05318
name: --- - cis-N-Methyl-(S)-7,8,13,14-tetrahydroprotoberberine
formula: C18H20N
kcf:
ATOM        19
            1   C1y C    28.8177  -20.9393
            2   C8y C    27.6024  -21.6402
            3   N2y N    30.0385  -21.6286 #+
            4   C1x C    28.8060  -19.5371
            5   C8y C    27.6141  -23.0482
            6   C8x C    26.3874  -20.9332
            7   C1x C    31.2478  -20.9101
            8   C1x C    30.0503  -23.0308
            9   C8y C    30.0153  -18.8243
            10  C8x C    26.3874  -23.7609
            11  C1x C    28.8351  -23.7435
            12  C8x C    25.1663  -21.6343
            13  C8y C    31.2305  -19.5079
            14  C8x C    29.9977  -17.4339
            15  C8x C    25.1663  -23.0541
            16  C8x C    32.3578  -18.8009
            17  C8x C    31.1954  -16.7211
            18  C8x C    32.4105  -17.3988
            19  C1a C    31.7410  -22.8186
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14   10  15 1
            15   13  16 1
            16   14  17 2
            17   16  18 2
            18    8  11 1
            19    9  13 2
            20   12  15 2
            21   17  18 1
            22    3  19 1 #Up


entry: C05321
name:
--- 
- "[Myeline basic protein] N(omega)-methyl-L-arginine"
- "[Myelin basic protein]-N(omega)-methylarginine"


entry: C05322
name: --- - 7-O-Acetylsalutaridinol - Salutaridinol acetate
formula: C21H25NO5
kcf:
ATOM        27
            1   C1z C     0.0379    0.1138
            2   C8y C     0.0310    0.9172
            3   C2y C     0.7241   -0.2931
            4   C2x C    -0.6690   -0.2828
            5   C1x C     0.7241    0.5241
            6   C8y C     0.7310    1.3172
            7   C8y C    -0.6690    1.3172
            8   C1y C     1.4241    0.1069
            9   C2x C     0.7241   -1.0966
            10  C2y C    -0.6690   -1.0862
            11  C1x C     2.1172    0.5103
            12  C1x C     1.4310    0.9138
            13  C8x C     0.7310    2.1276
            14  C8y C    -0.6690    2.1276
            15  O1a O    -1.3621    0.9138
            16  N1y N     2.1241   -0.3000
            17  C1y C     0.0241   -1.4931
            18  O2a O    -1.3862   -1.4966
            19  C8x C     0.0379    2.5310
            20  O2a O    -1.3690    2.5310
            21  C1a C     2.9035   -0.0862
            22  O7a O     0.0138   -2.3069
            23  C1a C    -2.1000   -1.0793
            24  C1a C    -2.0690    2.1276
            25  C7a C    -0.7034   -2.7138
            26  C1a C    -1.4138   -2.2966
            27  O7a O    -0.7103   -3.5379
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 2
            9     4  10 2
            10    5  11 1
            11    6  12 1
            12    6  13 2
            13    7  14 1
            14    7  15 1
            15    8  16 1 #Up
            16    9  17 1
            17   10  18 1
            18   13  19 1
            19   14  20 1
            20   16  21 1
            21   17  22 1 #Down
            22   18  23 1
            23   20  24 1
            24   22  25 1
            25   25  26 1
            26   25  27 2
            27    8  12 1
            28   10  17 1
            29   11  16 1
            30   14  19 2


entry: C05324
name: --- - Nicotianamine
formula: C12H21N3O6
kcf:
ATOM        21
            1   N1y N    18.4100  -19.3900
            2   C1b C    19.6224  -18.6900
            3   C1b C    20.8349  -19.3900
            4   C1c C    22.0473  -18.6900
            5   C6a C    23.2597  -19.3900
            6   N1b N    22.0473  -17.2900
            7   O6a O    24.4573  -18.6985
            8   O6a O    23.2598  -20.7899
            9   C1b C    23.2618  -16.5888
            10  C1b C    24.4583  -17.2798
            11  C1c C    25.6451  -16.5946
            12  C6a C    26.8366  -17.2828
            13  O6a O    28.0260  -16.5961
            14  O6a O    26.8366  -18.6897
            15  N1a N    25.6453  -15.1902
            16  C1y C    17.0100  -19.3900
            17  C1x C    18.4100  -20.7900
            18  C1x C    17.0100  -20.7900
            19  C6a C    16.0201  -18.4001
            20  O6a O    14.6746  -18.7606
            21  O6a O    16.3806  -17.0546
BOND        21
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     4   6 1 #Down
            6     5   7 1
            7     5   8 2
            8     6   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 2
            14   11  15 1 #Down
            15    1  16 1
            16    1  17 1
            17   16  18 1
            18   18  17 1
            19   16  19 1 #Up
            20   19  20 1
            21   19  21 2


entry: C05328
name: --- - D-2-Amino-hexano-6-lactam
formula: C6H12N2O
kcf:
ATOM        9
            1   C1y C     0.5793   -0.2966
            2   C5x C     0.4000    0.5069
            3   C1x C     0.0586   -0.9345
            4   N1a N     1.3828   -0.4897
            5   N1x N    -0.3414    0.8724
            6   O5x O     1.0517    1.0172
            7   C1x C    -0.7690   -0.9276
            8   C1x C    -1.0862    0.5276
            9   C1x C    -1.2759   -0.2759
BOND        9
            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     5   8 1
            8     7   9 1
            9     8   9 1


entry: C05329
name: --- - (2R)-2-Methylacyl-CoA
formula: C24H39N7O17P3SR
kcf:
ATOM        53
            1   N4y N     6.7630   -8.3713
            2   C1y C     6.4540   -9.6760
            3   C8y C     5.4446   -8.3713
            4   C8x C     6.7630   -7.6097
            5   C1y C     6.2208  -10.3859
            6   O2x O     5.8276   -9.2310
            7   C8y C     5.4446   -7.6097
            8   N5x N     4.7872   -8.7578
            9   N5x N     6.1056   -7.2268
            10  C1y C     5.4515  -10.3859
            11  O1a O     6.6623  -10.9909
            12  C1y C     5.2191   -9.6656
            13  C8y C     4.7872   -7.2379
            14  C8x C     4.1366   -8.3713
            15  O2b O     5.0728  -10.9212
            16  C1b C     4.5126   -9.4462
            17  N5x N     4.1366   -7.6097
            18  N1a N     4.7872   -6.4890
            19  P1b P     4.2725  -10.9143
            20  O2b O     3.4902   -9.9333
            21  O1c O     3.5350  -10.9350
            22  O1c O     4.2097  -10.1037
            23  O3b O     4.2656  -11.6725
            24  P1b P     2.2829   -9.9436
            25  O2c O     2.2829  -11.5373
            26  O1c O     2.2898   -9.1855
            27  O3b O     1.5316   -9.9333
            28  P1b P     2.2863  -13.0709
            29  O2b O     3.0728  -13.0537
            30  O1c O     2.2760  -13.9582
            31  O3b O     1.5350  -13.0571
            32  C1b C     3.7192  -12.6743
            33  C1d C     4.3698  -13.0571
            34  C1c C     5.3440  -12.6432
            35  C1a C     4.3802  -13.7284
            36  C1a C     4.3802  -12.3438
            37  C5a C     5.9980  -13.0261
            38  O1a O     5.3440  -11.8954
            39  N1b N     6.6450  -12.6432
            40  O5a O     5.9980  -13.7739
            41  C1b C     7.2991  -13.0261
            42  C1b C     7.9462  -12.6432
            43  C5a C     8.6002  -13.0261
            44  N1b N     9.2543  -12.6432
            45  O5a O     8.6002  -13.7739
            46  C1b C     9.8972  -13.0226
            47  C1b C    10.5513  -12.6432
            48  S2a S    11.1984  -13.0261
            49  C5a C    11.8489  -12.6398
            50  C1c C    12.5030  -13.0192
            51  O5a O    11.8489  -11.8919
            52  R   R    13.1572  -12.6402
            53  C1a C    12.5028  -13.7736
BOND        55
            1     1   3 1
            2     1   4 1
            3     2   5 1
            4     2   6 1
            5     3   7 2
            6     3   8 1
            7     4   9 2
            8     5  10 1
            9     5  11 1 #Down
            10    6  12 1
            11    7  13 1
            12    8  14 2
            13   10  15 1 #Down
            14   12  16 1 #Up
            15   13  17 2
            16   13  18 1
            17   15  19 1
            18   16  20 1
            19   19  21 1
            20   19  22 1
            21   19  23 2
            22   20  24 1
            23   24  25 1
            24   24  26 1
            25   24  27 2
            26   25  28 1
            27   28  29 1
            28   28  30 1
            29   28  31 2
            30   29  32 1
            31   32  33 1
            32   33  34 1
            33   33  35 1
            34   33  36 1
            35   34  37 1
            36   34  38 1
            37   37  39 1
            38   37  40 2
            39   39  41 1
            40   41  42 1
            41   42  43 1
            42   43  44 1
            43   43  45 2
            44   44  46 1
            45   46  47 1
            46   47  48 1
            47   48  49 1
            48   49  50 1
            49   49  51 2
            50    7   9 1
            51   10  12 1
            52   14  17 1
            53   50  52 1
            54    2   1 1 #Up
            55   50  53 1 #Up


entry: C05330
name: --- - Homocysteine - 2-Amino-4-mercaptobutyric acid
formula: C4H9NO2S
kcf:
ATOM        8
            1   C1c C    -0.2310   -0.1483
            2   C1b C     0.6241    0.0621
            3   C6a C    -0.7621    0.3793
            4   N1a N    -0.6034   -0.8034
            5   C1b C     1.1448   -0.4759
            6   O6a O    -1.4828    0.1793
            7   O6a O    -0.5655    1.1035
            8   S1a S     1.8724   -0.2966
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1


entry: C05332
name: --- - Phenethylamine - 2-Phenylethylamine - beta-Phenylethylamine - Phenylethylamine
formula: C8H11N
kcf:
ATOM        9
            1   C8y C     0.0172   -0.1517
            2   C8x C    -0.6414   -0.5345
            3   C8x C     0.0172    0.6069
            4   C1b C     0.6690   -0.5276
            5   C8x C    -1.2897   -0.1517
            6   C8x C    -0.6414    0.9793
            7   C1b C     1.3172   -0.1483
            8   C8x C    -1.2897    0.6069
            9   N1a N     1.8448   -0.6759
BOND        9
            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     6   8 2


entry: C05334
name: --- - 4'-Methoxy-5,7-dihydroxyflavonone - Isosakuranetin - 4'-Methylnaringenin
formula: C16H14O5
kcf:
ATOM        21
            1   C8y C    10.9818  -11.5913
            2   C8y C    10.9852  -10.7602
            3   C5x C    11.6990  -12.0051
            4   C8y C    10.2680  -12.0051
            5   O2x O    11.7059  -10.3499
            6   C8x C    10.2680  -10.3464
            7   C1x C    12.4163  -11.5982
            8   O5x O    11.6956  -12.8361
            9   C8x C     9.5473  -11.5913
            10  O1a O    10.2714  -12.8327
            11  C1y C    12.4197  -10.7671
            12  C8y C     9.5473  -10.7602
            13  C8y C    13.1404  -10.3533
            14  O1a O     8.8301  -10.3464
            15  C8x C    13.8542  -10.7775
            16  C8x C    13.1404   -9.5257
            17  C8x C    14.5749  -10.3637
            18  C8x C    13.8611   -9.1189
            19  C8y C    14.5783   -9.5326
            20  O2a O    15.2990   -9.1223
            21  C1a C    16.0109   -9.5391
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12   11  13 1 #Down
            13   12  14 1
            14   13  15 2
            15   13  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   19  20 1
            20    7  11 1
            21    9  12 2
            22   18  19 1
            23   20  21 1


entry: C05335
name: --- - Selenomethionine
formula: C5H11NO2Se
kcf:
ATOM        9
            1   O6a O    20.1568  -16.7987
            2   C6a C    21.3173  -17.4688
            3   C1c C    22.4779  -16.7987
            4   C1b C    23.6385  -17.4688
            5   C1b C    24.7990  -16.7987
            6   O6a O    21.3173  -18.8086
            7   N1a N    22.4779  -15.4588
            8   Z   Se   25.9977  -17.4909
            9   C1a C    27.8854  -16.8051
BOND        8
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     2   6 2
            6     3   7 1 #Up
            7     5   8 1
            8     8   9 1


entry: C05336
name: --- - Selenomethionyl-tRNA(Met)
formula: C20H30N6O11PSeR(C5H8O6PR)n
kcf:
ATOM        53
            1   C1c C     6.0414  -28.3407
            2   C7a C     5.3655  -27.8993
            3   C1b C     6.7655  -27.9372
            4   N1a N     6.0655  -29.1717
            5   O7a O     4.6414  -28.3027
            6   C1b C     7.4793  -28.3613
            7   Z   Se    8.2035  -27.9579
            8   C1a C     8.9104  -28.3820
            9   O7a O     5.3625  -27.0708
            10  N4y N     5.8914  -25.4342
            11  C8y C     6.5259  -25.8722
            12  C8x C     6.1776  -24.6066
            13  C8y C     7.2569  -25.3342
            14  N5x N     6.6052  -26.7135
            15  N5x N     7.0363  -24.6101
            16  C8y C     8.0018  -25.6618
            17  C8x C     7.3914  -27.0618
            18  N5x N     8.0983  -26.5446
            19  N1a N     8.6569  -25.1722
            20  C1y C     1.3569  -23.0204
            21  C1y C     1.1052  -22.2617
            22  C1y C     2.1672  -23.0204
            23  O2b O     0.7879  -24.0583
            24  O2x O     1.7466  -21.7928
            25  C1b C     0.7190  -21.4514
            26  C1y C     2.4017  -22.2721
            27  O1a O     2.6431  -23.6617
            28  P1b P     0.7879  -24.8617
            29  O2b O    -0.0776  -21.4514
            30  R   R     3.1672  -22.0307
            31  O2b O     2.3845  -24.8686
            32  O1c O     0.7879  -25.6549
            33  O3b O    -0.0052  -24.8617
            34  P1b P    -1.4052  -21.4514
            35  C1b C     3.2810  -24.8686
            36  O2b O    -1.4052  -20.6549
            37  O1c O    -1.4052  -22.2514
            38  O3b O    -2.2017  -21.4514
            39  C1y C     3.8259  -25.6686
            40  C1y C    -1.4052  -19.8583
            41  C1y C     4.0741  -26.4273
            42  O2x O     4.4672  -25.2031
            43  C1y C    -1.6534  -19.0962
            44  C1y C    -0.5914  -19.8583
            45  C1y C     4.8914  -26.4273
            46  O1a O     3.6301  -27.1227
            47  C1y C     5.1190  -25.6790
            48  O2x O    -1.0121  -18.6359
            49  C1b C    -2.0328  -18.3359
            50  C1y C    -0.3569  -19.1066
            51  O1a O    -0.1155  -20.4997
            52  O1a O    -2.8259  -18.3359
            53  R   R     0.4086  -18.8686
BOND        57
            1    13  16 1
            2    14  17 2
            3    16  18 2
            4    16  19 1
            5    13  15 1
            6    17  18 1
            7     1   3 1
            8     1   4 1 #Down
            9     2   5 2
            10    2   9 1
            11    3   6 1
            12    6   7 1
            13    7   8 1
            14    1   2 1
            15   10  11 1
            16   10  12 1
            17   11  13 2
            18   11  14 1
            19   12  15 2
            20   20  21 1
            21   20  22 1
            22   20  23 1 #Down
            23   21  24 1
            24   21  25 1 #Up
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   25  29 1
            29   26  30 1 #Up
            30   28  31 1
            31   28  32 1
            32   28  33 2
            33   29  34 1
            34   31  35 1
            35   34  36 1
            36   34  37 1
            37   34  38 2
            38   39  35 1 #Up
            39   40  36 1 #Down
            40   39  41 1
            41   39  42 1
            42   40  43 1
            43   40  44 1
            44   41  45 1
            45   41  46 1 #Down
            46   42  47 1
            47   43  48 1
            48   43  49 1 #Up
            49   44  50 1
            50   44  51 1 #Down
            51   45   9 1 #Down
            52   47  10 1 #Up
            53   49  52 1
            54   50  53 1 #Up
            55   24  26 1
            56   45  47 1
            57   48  50 1


entry: C05337
name: --- - Chenodeoxycholoyl-CoA
formula: C45H74N7O19P3S
kcf:
ATOM        75
            1   C1y C    27.6124  -27.5457
            2   C1y C    28.6017  -28.1522
            3   C1z C    27.5503  -26.2844
            4   C1x C    25.3268  -27.5701
            5   C1y C    29.7419  -27.5619
            6   C1y C    28.6261  -29.4542
            7   C1y C    26.4426  -25.6294
            8   C1x C    28.6422  -25.6455
            9   C1a C    27.5503  -24.9500
            10  C1x C    25.3348  -26.2682
            11  C1z C    30.8416  -28.2007
            12  C1x C    29.7501  -26.2844
            13  C1x C    29.7257  -30.1092
            14  O1a O    27.4697  -30.1092
            15  C1c C    26.4741  -24.3031
            16  C1y C    30.8801  -29.4703
            17  C1x C    31.9495  -27.5701
            18  C1a C    30.8416  -26.8746
            19  C1b C    25.2639  -23.6401
            20  C1x C    31.9333  -30.1253
            21  C1x C    33.0573  -28.2089
            22  C1b C    24.1076  -24.2951
            23  C1y C    33.0494  -29.4783
            24  C5a C    22.9674  -23.6239
            25  O1a O    34.1894  -30.1495
            26  S2a S    21.8190  -24.2868
            27  O5a O    22.9512  -22.3866
            28  C1b C    20.6788  -23.6239
            29  C1b C    19.5305  -24.2868
            30  N1b N    18.3824  -23.6239
            31  C5a C    17.2340  -24.2868
            32  C1b C    16.0938  -23.6239
            33  O5a O    17.2340  -25.6050
            34  C1b C    14.9456  -24.2868
            35  N1b N    13.7972  -23.6239
            36  C5a C    12.6492  -24.2868
            37  C1c C    11.5087  -23.6239
            38  O5a O    12.6571  -25.6132
            39  C1d C    10.3606  -24.2868
            40  O1a O    11.5087  -22.2977
            41  C1b C     9.2122  -23.6239
            42  C1a C    10.3444  -25.4596
            43  C1a C    10.3829  -22.9204
            44  O2b O     8.0720  -24.2868
            45  P1b P     6.6974  -24.2645
            46  O2c O     6.6893  -21.6104
            47  O1c O     6.6732  -25.8334
            48  O3b O     5.3633  -24.2401
            49  P1b P     6.6893  -18.8125
            50  O2b O     8.7999  -18.7881
            51  O1c O     6.6974  -17.4702
            52  O3b O     5.3550  -18.7881
            53  C1b C    10.6113  -17.9310
            54  C1y C    11.8485  -18.3191
            55  C1y C    12.2690  -19.5808
            56  O2x O    12.9240  -17.5509
            57  C1y C    13.6193  -19.5808
            58  O2b O    11.5896  -20.5348
            59  C1y C    14.0238  -18.3435
            60  O1a O    14.3957  -20.6562
            61  P1b P    10.1826  -20.5268
            62  N4y N    14.5655  -16.0388
            63  O1c O    10.1245  -19.2653
            64  O1c O     8.8888  -20.5591
            65  O3b O    10.1746  -21.8529
            66  C8y C    12.2528  -16.0388
            67  C8x C    14.5735  -14.7044
            68  C8y C    12.2528  -14.7044
            69  N5x N    11.0964  -16.7182
            70  N5x N    13.4171  -14.0253
            71  C8y C    11.0964  -14.0415
            72  C8x C     9.9481  -16.0388
            73  N5x N     9.9481  -14.7044
            74  N1a N    11.0882  -12.7154
            75  C1a C    27.6819  -23.6067
BOND        81
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Down
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1 #Up
            14    7  15 1
            15   11  16 1
            16   11  17 1
            17   11  18 1 #Down
            18   15  19 1
            19   16  20 1
            20   17  21 1
            21   19  22 1
            22   20  23 1
            23   22  24 1
            24   23  25 1 #Up
            25   24  26 1
            26   24  27 2
            27   26  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   31  33 2
            33   32  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   36  38 2
            38   37  39 1
            39   37  40 1
            40   39  41 1
            41   39  42 1
            42   39  43 1
            43   41  44 1
            44   44  45 1
            45   45  46 1
            46   45  47 1
            47   45  48 2
            48   46  49 1
            49   49  50 1
            50   49  51 1
            51   49  52 2
            52   50  53 1
            53   54  53 1 #Up
            54   54  55 1
            55   54  56 1
            56   55  57 1
            57   55  58 1 #Down
            58   56  59 1
            59   57  60 1 #Down
            60   58  61 1
            61   59  62 1 #Up
            62   61  63 1
            63   61  64 1
            64   61  65 2
            65   62  66 1
            66   62  67 1
            67   66  68 2
            68   66  69 1
            69   67  70 2
            70   68  71 1
            71   69  72 2
            72   71  73 2
            73   71  74 1
            74    7  10 1
            75    8  12 1
            76   13  16 1
            77   21  23 1
            78   57  59 1
            79   68  70 1
            80   72  73 1
            81   15  75 1 #Up


