# compounds

entry: C11393
name: --- - (-)-alpha-Terpineol - (L)-alpha-Terpineol
formula: C10H18O
kcf:
ATOM        11
            1   C1y C     4.2458  -10.9699
            2   C1x C     3.5251  -10.5596
            3   C1x C     4.9630  -10.5596
            4   C1x C     3.5251   -9.7286
            5   C2x C     4.9630   -9.7286
            6   C2y C     4.2458   -9.3113
            7   C1a C     4.2458   -8.4837
            8   C1d C     4.2467  -11.7991
            9   C1a C     3.5286  -12.2182
            10  C1a C     4.9665  -12.2148
            11  O1a O     4.2424  -12.6251
BOND        11
            1     3   5 1
            2     4   6 1
            3     6   7 1
            4     5   6 2
            5     1   8 1 #Up
            6     1   2 1
            7     1   3 1
            8     2   4 1
            9     8   9 1
            10    8  10 1
            11    8  11 1


entry: C11394
name: --- - (+)-Chrysanthenone
formula: C10H14O
kcf:
ATOM        11
            1   C2y C     4.1500  -12.0042
            2   C1y C     5.0520  -12.0083
            3   C2x C     3.7787  -12.7948
            4   C1x C     4.3784  -12.6069
            5   C1y C     5.2044  -12.6449
            6   C5x C     5.8816  -12.9052
            7   C1z C     5.5458  -11.4782
            8   C1a C     6.2188  -11.2154
            9   C1a C     5.3946  -10.7634
            10  O5x O     6.6471  -12.5151
            11  C1a C     3.7408  -11.4757
BOND        12
            1     1   3 2
            2     2   6 1
            3     2   7 1
            4     1   2 1
            5     5   7 1
            6     3   4 1
            7     7   8 1
            8     7   9 1
            9     4   5 1
            10    6  10 2
            11    5   6 1
            12    1  11 1


entry: C11395
name: --- - (4R,6R)-cis-Carveol
formula: C10H16O
kcf:
ATOM        11
            1   C2x C     2.3833   -3.0833
            2   C1x C     2.3833   -3.9125
            3   C1y C     3.1037   -4.3292
            4   C1x C     3.8199   -3.9125
            5   C1y C     3.8199   -3.0833
            6   C2y C     3.1037   -2.6708
            7   C1a C     3.1047   -1.8417
            8   O1a O     4.5346   -2.6714
            9   C2c C     3.1047   -5.1583
            10  C1a C     2.3866   -5.5717
            11  C2a C     3.8239   -5.5699
BOND        11
            1     5   6 1
            2     6   1 2
            3     6   7 1
            4     1   2 1
            5     5   8 1 #Down
            6     2   3 1
            7     3   9 1 #Down
            8     3   4 1
            9     9  10 1
            10    4   5 1
            11    9  11 2


entry: C11396
name: --- - (1R,2R,4R)-Dihydrocarveol
formula: C10H18O
kcf:
ATOM        11
            1   C1x C     3.9750  -11.5375
            2   C1x C     3.9750  -12.3667
            3   C1y C     4.6954  -12.7833
            4   C1x C     5.4115  -12.3667
            5   C1y C     5.4115  -11.5375
            6   C1y C     4.6954  -11.1250
            7   C1a C     4.6964  -10.2958
            8   O1a O     6.1263  -11.1255
            9   C2c C     4.6964  -13.6125
            10  C1a C     3.9783  -14.0259
            11  C2a C     5.4156  -14.0241
BOND        11
            1     5   6 1
            2     6   1 1
            3     6   7 1 #Up
            4     1   2 1
            5     5   8 1 #Down
            6     2   3 1
            7     3   9 1 #Down
            8     3   4 1
            9     9  10 1
            10    4   5 1
            11    9  11 2


entry: C11397
name: --- - (1R,2S,4R)-Neo-dihydrocarveol
formula: C10H18O
kcf:
ATOM        11
            1   C1x C     1.0375   -4.6791
            2   C1x C     1.0375   -5.5083
            3   C1y C     1.7579   -5.9250
            4   C1x C     2.4741   -5.5083
            5   C1y C     2.4741   -4.6791
            6   C1y C     1.7579   -4.2666
            7   C2c C     1.7589   -6.7541
            8   C1a C     1.0408   -7.1675
            9   C2a C     2.4781   -7.1657
            10  O1a O     3.1883   -4.2663
            11  C1a C     1.7589   -3.4416
BOND        11
            1     6   1 1
            2     1   2 1
            3     2   3 1
            4     3   7 1 #Down
            5     3   4 1
            6     7   8 1
            7     4   5 1
            8     7   9 2
            9     5  10 1 #Up
            10    5   6 1
            11    6  11 1 #Up


entry: C11398
name: --- - (1R,4R)-Dihydrocarvone
formula: C10H16O
kcf:
ATOM        11
            1   C1x C     3.9791  -11.5375
            2   C1x C     3.9791  -12.3667
            3   C1y C     4.6995  -12.7834
            4   C1x C     5.4157  -12.3667
            5   C5x C     5.4157  -11.5375
            6   C1y C     4.6995  -11.1250
            7   C2c C     4.7005  -13.6125
            8   C1a C     3.9824  -14.0259
            9   C2a C     5.4197  -14.0241
            10  O5x O     6.1300  -11.1246
            11  C1a C     4.7006  -10.3000
BOND        11
            1     6   1 1
            2     1   2 1
            3     2   3 1
            4     3   7 1 #Down
            5     3   4 1
            6     7   8 1
            7     4   5 1
            8     7   9 2
            9     5  10 2
            10    5   6 1
            11    6  11 1 #Up


entry: C11399
name: --- - (1S,2S,4R)-Iso-dihydrocarveol
formula: C10H18O
kcf:
ATOM        11
            1   C1x C     1.4708   -5.8000
            2   C1x C     1.4708   -6.6292
            3   C1y C     2.1912   -7.0459
            4   C1x C     2.9074   -6.6292
            5   C1y C     2.9074   -5.8000
            6   C1y C     2.1912   -5.3875
            7   C2c C     2.1922   -7.8750
            8   C1a C     1.4741   -8.2884
            9   C2a C     2.9114   -8.2866
            10  C1a C     2.1922   -4.5625
            11  O1a O     3.6217   -5.3871
BOND        11
            1     6   1 1
            2     1   2 1
            3     2   3 1
            4     3   7 1 #Down
            5     3   4 1
            6     7   8 1
            7     4   5 1
            8     7   9 2
            9     6  10 1 #Down
            10    5   6 1
            11    5  11 1 #Up


entry: C11400
name: --- - (1S,2R,4R)-Neoiso-dihydrocarveol
formula: C10H18O
kcf:
ATOM        11
            1   C1x C     2.3417   -3.7917
            2   C1x C     2.3417   -4.6208
            3   C1y C     3.0620   -5.0375
            4   C1x C     3.7782   -4.6208
            5   C1y C     3.7782   -3.7917
            6   C1y C     3.0620   -3.3792
            7   C1a C     3.0631   -2.5500
            8   O1a O     4.4930   -3.3797
            9   C2c C     3.0631   -5.8667
            10  C1a C     2.3449   -6.2801
            11  C2a C     3.7822   -6.2783
BOND        11
            1     5   6 1
            2     6   1 1
            3     6   7 1 #Down
            4     1   2 1
            5     5   8 1 #Down
            6     2   3 1
            7     3   9 1 #Down
            8     3   4 1
            9     9  10 1
            10    4   5 1
            11    9  11 2


entry: C11401
name: --- - (1S,4R)-Iso-dihydrocarvone
formula: C10H16O
kcf:
ATOM        11
            1   C1x C     3.9791  -11.5375
            2   C1x C     3.9791  -12.3667
            3   C1y C     4.6995  -12.7834
            4   C1x C     5.4157  -12.3667
            5   C5x C     5.4157  -11.5375
            6   C1y C     4.6995  -11.1250
            7   C2c C     4.7005  -13.6125
            8   C1a C     3.9824  -14.0259
            9   C2a C     5.4197  -14.0241
            10  C1a C     4.7006  -10.3000
            11  O5x O     6.1300  -11.1246
BOND        11
            1     6   1 1
            2     1   2 1
            3     2   3 1
            4     3   7 1 #Down
            5     3   4 1
            6     7   8 1
            7     4   5 1
            8     7   9 2
            9     6  10 1 #Down
            10    5   6 1
            11    5  11 2


entry: C11402
name: --- - (4R,7R)-4-Isopropenyl-7-methyl-2-oxo-oxepanone
formula: C10H16O2
kcf:
ATOM        12
            1   C1x C     2.9167   -4.6990
            2   C1y C     3.4226   -4.0488
            3   O7x O     4.2535   -4.0328
            4   C1x C     3.1198   -5.5058
            5   C7x C     4.7860   -4.6647
            6   C1y C     3.8753   -5.8539
            7   C1x C     4.6114   -5.4749
            8   C1a C     3.0515   -3.3078
            9   C2c C     3.8926   -6.6829
            10  O7x O     5.5907   -4.4654
            11  C1a C     3.1827   -7.1102
            12  C2a C     4.6155   -7.0803
BOND        12
            1     1   2 1
            2     5   7 1
            3     6   7 1
            4     1   4 1
            5     2   8 1 #Up
            6     6   9 1 #Down
            7     3   5 1
            8     5  10 2
            9     2   3 1
            10    9  11 1
            11    4   6 1
            12    9  12 2


entry: C11403
name: --- - (3S,6R)-6-Isopropenyl-3-methyl-2-oxo-oxepanone
formula: C10H16O2
kcf:
ATOM        12
            1   C1y C     3.9308   -2.2071
            2   C7x C     4.7561   -2.1990
            3   O7x O     5.2844   -2.8386
            4   C1x C     3.4233   -2.8599
            5   C1x C     5.1148   -3.6488
            6   C1x C     3.6179   -3.6672
            7   C1y C     4.3720   -4.0177
            8   C1a C     3.5646   -1.4637
            9   O7x O     5.1096   -1.4474
            10  C2c C     4.3827   -4.8468
            11  C1a C     3.6694   -5.2685
            12  C2a C     5.1066   -5.2500
BOND        12
            1     1   2 1
            2     5   7 1
            3     6   7 1
            4     1   4 1
            5     1   8 1 #Down
            6     2   9 2
            7     3   5 1
            8     7  10 1 #Down
            9     2   3 1
            10   10  11 1
            11    4   6 1
            12   10  12 2


entry: C11404
name: --- - (3R)-6-Hydroxy-3-isopropenyl-heptanoate
formula: C10H17O3
kcf:
ATOM        13
            1   C1c C     4.0645  -11.1500
            2   O1a O     4.7664  -10.7458
            3   C1a C     3.3583  -10.7458
            4   C1b C     3.3583  -11.5583
            5   C1b C     3.3583  -12.3750
            6   C1c C     4.0703  -12.7750
            7   C1b C     4.7741  -12.3750
            8   C6a C     4.7761  -11.5591
            9   C2c C     4.0714  -13.5917
            10  C1a C     3.3616  -14.0092
            11  C2a C     4.7781  -14.0074
            12  O6a O     5.4832  -11.1442
            13  O0  O     5.6322  -12.0137 #-
BOND        12
            1     1   3 1
            2     1   2 1
            3     4   1 1
            4     4   5 1
            5     6   9 1 #Down
            6     5   6 1
            7     9  10 1
            8     6   7 1
            9     9  11 2
            10    7   8 1
            11    8  12 2
            12    8  13 1


entry: C11405
name: --- - (3R)-3-Isopropenyl-6-oxoheptanoate
formula: C10H15O3
kcf:
ATOM        13
            1   C6a C     4.7782  -11.3792
            2   O0  O     5.4594  -11.8500 #-
            3   C5a C     4.0644  -10.9667
            4   C1a C     3.3458  -10.5501
            5   O5a O     4.7831  -10.5501
            6   C1b C     3.3458  -11.3792
            7   C1b C     3.3458  -12.2042
            8   C1c C     4.0621  -12.6167
            9   C1b C     4.7782  -12.2042
            10  O6a O     5.4927  -10.9667
            11  C2c C     4.0631  -13.4417
            12  C1a C     3.3491  -13.8551
            13  C2a C     4.7822  -13.8533
BOND        12
            1     1   2 1
            2     3   4 1
            3     3   5 2
            4     6   7 1
            5     7   8 1
            6     1  10 2
            7     8   9 1
            8     8  11 1 #Down
            9     9   1 1
            10   11  12 1
            11   11  13 2
            12    6   3 1


entry: C11406
name: --- - (5R)-6-Hydroxy-5-isopropenyl-2-methylhexanoate
formula: C10H17O3
kcf:
ATOM        13
            1   C6a C     5.4748  -11.1458
            2   O6a O     6.1767  -10.7375
            3   C1b C     3.8625  -11.5500
            4   C1c C     4.5686  -11.1458
            5   C1a C     4.5686  -10.3333
            6   C1b C     3.8625  -12.3625
            7   C1c C     4.5686  -12.7708
            8   O1a O     5.9767  -12.7708
            9   C2c C     4.5686  -13.5833
            10  C1a C     3.8625  -13.9875
            11  C2a C     5.2706  -13.9875
            12  C1b C     5.2706  -12.3625
            13  O0  O     5.9633  -11.8802 #-
BOND        12
            1     6   7 1
            2     7  12 1
            3     4   1 1
            4    12   8 1
            5     7   9 1 #Down
            6     4   5 1
            7     9  10 1
            8     1   2 2
            9     9  11 2
            10    3   6 1
            11    3   4 1
            12    1  13 1


entry: C11407
name: --- - (3R)-3-Isopropenyl-6-oxoheptanoyl-CoA
formula: C31H50N7O18P3S
kcf:
ATOM        60
            1   C5a C     9.0733  -16.2100
            2   C1a C     9.0682  -17.0273
            3   O5a O     8.3643  -15.8093
            4   C1b C     9.7905  -15.8066
            5   C1b C     9.7961  -14.9899
            6   C1c C     9.0868  -14.5768
            7   C2c C     9.0914  -13.7601
            8   C1a C     9.8040  -13.3557
            9   C2a C     8.3834  -13.3478
            10  N4y N     2.9707  -10.2408
            11  C1y C     2.6603  -11.5568
            12  C8y C     1.6437  -10.2408
            13  C8x C     2.9741   -9.4773
            14  O2x O     2.0272  -11.1043
            15  C1y C     2.4244  -12.2679
            16  C8y C     1.6437   -9.4773
            17  N5x N     0.9767  -10.6269
            18  N5x N     2.3107   -9.0904
            19  C1y C     1.4126  -11.5464
            20  C1y C     1.6506  -12.2679
            21  O1a O     2.8700  -12.8795
            22  C8y C     0.9767   -9.0973
            23  C8x C     0.3243  -10.2408
            24  C1b C     0.7043  -11.3215
            25  O2b O     1.2636  -12.8141
            26  N5x N     0.3243   -9.4773
            27  N1a N     0.9767   -8.3336
            28  O2b O    -0.3316  -11.8161
            29  P1b P     0.4588  -12.8072
            30  P1b P    -1.5448  -11.8298
            31  O1c O     0.5181  -12.0851
            32  O1c O    -0.2798  -12.8245
            33  O3b O     0.4519  -13.5707
            34  O2c O    -1.5448  -13.4328
            35  O1c O    -1.5379  -11.0629
            36  O3b O    -2.3008  -11.8161
            37  P1b P    -1.5414  -14.9721
            38  O2b O    -0.7502  -14.9549
            39  O1c O    -1.5517  -15.8709
            40  O3b O    -2.2973  -14.9583
            41  C1b C    -0.0971  -14.5825
            42  C1d C     0.5629  -14.9549
            43  C1c C     1.2153  -14.5825
            44  C1a C     0.5526  -15.6363
            45  C1a C     0.5457  -14.1741
            46  C5a C     1.8796  -14.9549
            47  O1a O     1.2153  -13.8224
            48  N1b N     2.5278  -14.5825
            49  O5a O     1.8796  -15.7191
            50  C1b C     3.1845  -14.9549
            51  C1b C     3.8445  -14.5825
            52  C5a C     4.4970  -14.9549
            53  N1b N     5.1578  -14.5825
            54  O5a O     4.4970  -15.7191
            55  C1b C     5.8095  -14.9549
            56  C1b C     6.4703  -14.5791
            57  S2a S     7.1227  -14.9549
            58  C5a C     7.7744  -14.5780
            59  C1b C     8.4351  -14.9538
            60  O5a O     7.7738  -13.8208
BOND        62
            1     7   8 1
            2     7   9 2
            3     4   1 1
            4     1   2 1
            5     1   3 2
            6     4   5 1
            7     5   6 1
            8     6   7 1 #Down
            9    12  17 1
            10   13  18 2
            11   14  19 1
            12   15  20 1
            13   15  21 1 #Down
            14   16  22 1
            15   17  23 2
            16   19  24 1 #Up
            17   20  25 1 #Down
            18   22  26 2
            19   22  27 1
            20   24  28 1
            21   25  29 1
            22   28  30 1
            23   29  31 1
            24   29  32 1
            25   29  33 2
            26   30  34 1
            27   30  35 1
            28   30  36 2
            29   34  37 1
            30   37  38 1
            31   37  39 1
            32   37  40 2
            33   38  41 1
            34   41  42 1
            35   42  43 1
            36   42  44 1
            37   42  45 1
            38   43  46 1
            39   43  47 1
            40   46  48 1
            41   46  49 2
            42   48  50 1
            43   50  51 1
            44   51  52 1
            45   52  53 1
            46   52  54 2
            47   53  55 1
            48   55  56 1
            49   56  57 1
            50   16  18 1
            51   19  20 1
            52   23  26 1
            53   57  58 1
            54   58  59 1
            55   58  60 2
            56   11  10 1 #Up
            57   59   6 1
            58   10  12 1
            59   10  13 1
            60   11  14 1
            61   11  15 1
            62   12  16 2


entry: C11408
name: --- - (4S,6S)-cis-Carveol
formula: C10H16O
kcf:
ATOM        11
            1   C2x C     3.9750  -11.5375
            2   C1x C     3.9750  -12.3667
            3   C1y C     4.6954  -12.7833
            4   C1x C     5.4074  -12.3667
            5   C1y C     5.4074  -11.5375
            6   C2y C     4.6954  -11.1250
            7   C1a C     4.6964  -10.2958
            8   O1a O     6.1263  -11.1255
            9   C2c C     4.6964  -13.6125
            10  C1a C     3.9783  -14.0259
            11  C2a C     5.4114  -14.0241
BOND        11
            1     5   6 1
            2     6   1 2
            3     6   7 1
            4     1   2 1
            5     5   8 1 #Up
            6     2   3 1
            7     3   9 1 #Up
            8     3   4 1
            9     9  10 1
            10    4   5 1
            11    9  11 2


entry: C11409
name: --- - (+)-trans-Carveol - (4S,6R)-trans-Carveol
formula: C10H16O
kcf:
ATOM        11
            1   C2x C     0.5458   -4.6708
            2   C1x C     0.5458   -5.5000
            3   C1y C     1.2662   -5.9167
            4   C1x C     1.9824   -5.5000
            5   C1y C     1.9824   -4.6708
            6   C2y C     1.2662   -4.2583
            7   C1a C     1.2672   -3.4292
            8   O1a O     2.6971   -4.2589
            9   C2c C     1.2672   -6.7458
            10  C1a C     0.5491   -7.1592
            11  C2a C     1.9864   -7.1574
BOND        11
            1     5   6 1
            2     6   1 2
            3     6   7 1
            4     1   2 1
            5     5   8 1 #Down
            6     2   3 1
            7     3   9 1 #Up
            8     3   4 1
            9     9  10 1
            10    4   5 1
            11    9  11 2


entry: C11410
name: --- - (1R,2S,4S)- Neoiso-dihydrocarveol
formula: C10H18O
kcf:
ATOM        11
            1   C1x C     1.3000   -3.2917
            2   C1x C     1.3000   -4.1208
            3   C1y C     2.0204   -4.5375
            4   C1x C     2.7365   -4.1208
            5   C1y C     2.7365   -3.2917
            6   C1y C     2.0204   -2.8792
            7   C1a C     2.0214   -2.0500
            8   O1a O     3.4513   -2.8797
            9   C2c C     2.0214   -5.3667
            10  C1a C     1.3033   -5.7801
            11  C2a C     2.7406   -5.7783
BOND        11
            1     5   6 1
            2     6   1 1
            3     6   7 1 #Up
            4     1   2 1
            5     5   8 1 #Up
            6     2   3 1
            7     3   9 1 #Up
            8     3   4 1
            9     9  10 1
            10    4   5 1
            11    9  11 2


entry: C11411
name: --- - (1R,2R,4S)-Iso-dihydrocarveol
formula: C10H18O
kcf:
ATOM        11
            1   C1x C     3.9750  -11.5375
            2   C1x C     3.9750  -12.3667
            3   C1y C     4.6954  -12.7833
            4   C1x C     5.4115  -12.3667
            5   C1y C     5.4115  -11.5375
            6   C1y C     4.6954  -11.1250
            7   C1a C     4.6964  -10.2958
            8   C2c C     4.6964  -13.6125
            9   C1a C     3.9783  -14.0259
            10  C2a C     5.4156  -14.0241
            11  O1a O     6.1263  -11.1255
BOND        11
            1     5   6 1
            2     6   1 1
            3     6   7 1 #Up
            4     1   2 1
            5     3   8 1 #Up
            6     2   3 1
            7     8   9 1
            8     3   4 1
            9     8  10 2
            10    4   5 1
            11    5  11 1 #Down


entry: C11412
name: --- - (1R,4S)-Iso-dihydrocarvone
formula: C10H16O
kcf:
ATOM        11
            1   C1x C     1.7167   -4.2958
            2   C1x C     1.7167   -5.1250
            3   C1y C     2.4370   -5.5417
            4   C1x C     3.1532   -5.1250
            5   C5x C     3.1532   -4.2958
            6   C1y C     2.4370   -3.8833
            7   O5x O     3.8680   -3.8839
            8   C1a C     2.4381   -3.0542
            9   C2c C     2.4381   -6.3708
            10  C1a C     1.7199   -6.7842
            11  C2a C     3.1572   -6.7824
BOND        11
            1     5   6 1
            2     6   1 1
            3     5   7 2
            4     1   2 1
            5     6   8 1 #Up
            6     2   3 1
            7     3   9 1 #Up
            8     3   4 1
            9     9  10 1
            10    4   5 1
            11    9  11 2


entry: C11413
name: --- - (1S,2S,4S)-Dihydrocarveol
formula: C10H18O
kcf:
ATOM        11
            1   C1x C    -0.2458   -5.2542
            2   C1x C    -0.2458   -6.0833
            3   C1y C     0.4745   -6.5000
            4   C1x C     1.1907   -6.0833
            5   C1y C     1.1907   -5.2542
            6   C1y C     0.4745   -4.8417
            7   O1a O     1.9055   -4.8422
            8   C2c C     0.4756   -7.3292
            9   C1a C     0.4756   -4.0125
            10  C1a C    -0.2426   -7.7426
            11  C2a C     1.1947   -7.7408
BOND        11
            1     5   6 1
            2     6   1 1
            3     5   7 1 #Up
            4     1   2 1
            5     3   8 1 #Up
            6     2   3 1
            7     6   9 1 #Down
            8     3   4 1
            9     8  10 1
            10    4   5 1
            11    8  11 2


entry: C11414
name: --- - (4S,7R)-4-Isopropenyl-7-methyl-2-oxo-oxepanone
formula: C10H16O2
kcf:
ATOM        12
            1   C1y C     4.7887  -10.7378
            2   O7x O     5.6140  -10.7372
            3   C7x C     6.1364  -11.3816
            4   C1x C     4.2751  -11.3859
            5   C1x C     5.9594  -12.1903
            6   C1x C     4.4624  -12.1949
            7   C1y C     5.2132  -12.5523
            8   C1a C     4.4293   -9.9910
            9   O7x O     6.9438  -11.1933
            10  C2c C     5.2163  -13.3815
            11  C1a C     4.4992  -13.7967
            12  C2a C     5.9365  -13.7913
BOND        12
            1     1   2 1
            2     5   7 1
            3     6   7 1
            4     1   4 1
            5     1   8 1 #Up
            6     3   9 2
            7     3   5 1
            8     7  10 1 #Up
            9     2   3 1
            10   10  11 1
            11    4   6 1
            12   10  12 2


entry: C11415
name: --- - (1S,4S)-Dihydrocarvone
formula: C10H16O
kcf:
ATOM        11
            1   C1x C     0.6292   -3.9167
            2   C1x C     0.6292   -4.7458
            3   C1y C     1.3495   -5.1625
            4   C1x C     2.0657   -4.7458
            5   C5x C     2.0657   -3.9167
            6   C1y C     1.3495   -3.5042
            7   C2c C     1.3506   -5.9917
            8   O5x O     2.7805   -3.5047
            9   C1a C     1.3506   -2.6750
            10  C1a C     0.6324   -6.4051
            11  C2a C     2.0697   -6.4033
BOND        11
            1     5   6 1
            2     6   1 1
            3     3   7 1 #Up
            4     1   2 1
            5     5   8 2
            6     2   3 1
            7     6   9 1 #Down
            8     3   4 1
            9     7  10 1
            10    4   5 1
            11    7  11 2


entry: C11416
name: --- - (1S,2R,4S)-Neo-dihydrocarveol
formula: C10H18O
kcf:
ATOM        11
            1   C1x C     0.4208   -2.7500
            2   C1x C     0.4208   -3.5792
            3   C1y C     1.1412   -3.9958
            4   C1x C     1.8574   -3.5792
            5   C1y C     1.8574   -2.7500
            6   C1y C     1.1412   -2.3375
            7   C1a C     1.1422   -1.5083
            8   O1a O     2.5721   -2.3380
            9   C2c C     1.1422   -4.8250
            10  C1a C     0.4241   -5.2384
            11  C2a C     1.8614   -5.2366
BOND        11
            1     5   6 1
            2     6   1 1
            3     6   7 1 #Down
            4     1   2 1
            5     5   8 1 #Down
            6     2   3 1
            7     3   9 1 #Up
            8     3   4 1
            9     9  10 1
            10    4   5 1
            11    9  11 2


entry: C11417
name: --- - (3S)-6-Hydroxy-3-isopropenyl-heptanoate
formula: C10H17O3
kcf:
ATOM        13
            1   C1c C     3.8395  -10.9625
            2   O1a O     4.5414  -10.5625
            3   C1b C     3.1375  -11.3708
            4   C1b C     3.1375  -12.1833
            5   C1c C     3.8453  -12.5792
            6   C1b C     4.5491  -12.1833
            7   C6a C     4.5511  -11.3716
            8   O6a O     5.2540  -10.9567
            9   O0  O     5.4030  -11.8220 #-
            10  C1a C     3.1333  -10.5583
            11  C2c C     3.8464  -13.3959
            12  C1a C     3.1408  -13.8092
            13  C2a C     4.5628  -13.8008
BOND        12
            1     3   4 1
            2     4   5 1
            3     5   6 1
            4     6   7 1
            5     7   8 2
            6     7   9 1
            7     1  10 1
            8     5  11 1 #Up
            9     1   2 1
            10   11  12 1
            11    3   1 1
            12   11  13 2


entry: C11418
name: --- - (3S,6S)-6-Isopropenyl-3-methyl-2-oxo-oxepanone
formula: C10H16O2
kcf:
ATOM        12
            1   C1y C     2.0725   -4.2571
            2   C7x C     2.8978   -4.2490
            3   O7x O     3.4261   -4.8886
            4   C1x C     1.5650   -4.9099
            5   C1x C     3.2565   -5.6988
            6   C1x C     1.7596   -5.7172
            7   C1y C     2.5137   -6.0677
            8   C1a C     1.7063   -3.5137
            9   O7x O     3.2513   -3.4974
            10  C2c C     2.5244   -6.8968
            11  C1a C     1.8111   -7.3185
            12  C2a C     3.2436   -7.3010
BOND        12
            1     6   7 1
            2     1   4 1
            3     1   8 1 #Down
            4     2   9 2
            5     3   5 1
            6     2   3 1
            7     4   6 1
            8     7  10 1 #Up
            9     1   2 1
            10   10  11 1
            11    5   7 1
            12   10  12 2


entry: C11419
name: --- - (3S)-3-Isopropenyl-6-oxoheptanoate
formula: C10H15O3
kcf:
ATOM        13
            1   C6a C     0.7615   -0.9917
            2   O0  O     1.4427   -1.4625 #-
            3   C5a C     0.0477   -0.5792
            4   C1a C    -0.6709   -0.1626
            5   O5a O     0.7664   -0.1626
            6   C1b C    -0.6709   -0.9917
            7   C1b C    -0.6709   -1.8167
            8   C1c C     0.0454   -2.2292
            9   C1b C     0.7615   -1.8167
            10  O6a O     1.4760   -0.5792
            11  C2c C     0.0464   -3.0542
            12  C1a C    -0.6676   -3.4676
            13  C2a C     0.7655   -3.4658
BOND        12
            1     1   2 1
            2     3   4 1
            3     3   5 2
            4     6   7 1
            5     7   8 1
            6     1  10 2
            7     8   9 1
            8     8  11 1 #Up
            9     9   1 1
            10   11  12 1
            11   11  13 2
            12    6   3 1


entry: C11420
name: --- - (5S)-6-Hydroxy-5-isopropenyl-2-methylhexanoate
formula: C10H17O3
kcf:
ATOM        13
            1   C6a C     4.8290  -11.1500
            2   O6a O     5.5309  -10.7417
            3   C1b C     3.2167  -11.5542
            4   C1c C     3.9228  -11.1500
            5   C1a C     3.9228  -10.3375
            6   C1b C     3.2167  -12.3667
            7   C1c C     3.9228  -12.7750
            8   O1a O     5.3309  -12.7750
            9   C1b C     4.6248  -12.3667
            10  O0  O     5.3175  -11.8844 #-
            11  C2c C     3.9228  -13.5875
            12  C1a C     3.2167  -13.9917
            13  C2a C     4.6365  -14.0013
BOND        12
            1     4   1 1
            2     9   8 1
            3     4   5 1
            4     1   2 2
            5     3   6 1
            6     3   4 1
            7     1  10 1
            8     7  11 1 #Up
            9     6   7 1
            10   11  12 1
            11    7   9 1
            12   11  13 2


entry: C11421
name: --- - (3S)-3-Isopropenyl-6-oxoheptanoyl-CoA
formula: C31H50N7O18P3S
kcf:
ATOM        60
            1   C5a C    10.3316   -6.0975
            2   C1a C    10.3265   -6.9148
            3   O5a O     9.6226   -5.6968
            4   C1b C    11.0488   -5.6941
            5   C1b C    11.0544   -4.8774
            6   C1c C    10.3451   -4.4643
            7   C2c C    10.3497   -3.6476
            8   C1a C    11.0623   -3.2432
            9   C2a C     9.6417   -3.2353
            10  N4y N     4.2290   -0.1283
            11  C1y C     3.9186   -1.4443
            12  C8y C     2.9020   -0.1283
            13  C8x C     4.2324    0.6352
            14  O2x O     3.2855   -0.9918
            15  C1y C     3.6827   -2.1554
            16  C8y C     2.9020    0.6352
            17  N5x N     2.2350   -0.5144
            18  N5x N     3.5690    1.0221
            19  C1y C     2.6709   -1.4339
            20  C1y C     2.9089   -2.1554
            21  O1a O     4.1283   -2.7670
            22  C8y C     2.2350    1.0152
            23  C8x C     1.5826   -0.1283
            24  C1b C     1.9626   -1.2090
            25  O2b O     2.5219   -2.7016
            26  N5x N     1.5826    0.6352
            27  N1a N     2.2350    1.7789
            28  O2b O     0.9267   -1.7036
            29  P1b P     1.7171   -2.6947
            30  P1b P    -0.2865   -1.7173
            31  O1c O     1.7764   -1.9726
            32  O1c O     0.9785   -2.7120
            33  O3b O     1.7102   -3.4582
            34  O2c O    -0.2865   -3.3203
            35  O1c O    -0.2796   -0.9504
            36  O3b O    -1.0425   -1.7036
            37  P1b P    -0.2831   -4.8596
            38  O2b O     0.5081   -4.8424
            39  O1c O    -0.2934   -5.7584
            40  O3b O    -1.0390   -4.8458
            41  C1b C     1.1612   -4.4700
            42  C1d C     1.8212   -4.8424
            43  C1c C     2.4736   -4.4700
            44  C1a C     1.8109   -5.5238
            45  C1a C     1.8040   -4.0616
            46  C5a C     3.1379   -4.8424
            47  O1a O     2.4736   -3.7099
            48  N1b N     3.7861   -4.4700
            49  O5a O     3.1379   -5.6066
            50  C1b C     4.4428   -4.8424
            51  C1b C     5.1028   -4.4700
            52  C5a C     5.7553   -4.8424
            53  N1b N     6.4161   -4.4700
            54  O5a O     5.7553   -5.6066
            55  C1b C     7.0678   -4.8424
            56  C1b C     7.7286   -4.4666
            57  S2a S     8.3810   -4.8424
            58  C5a C     9.0327   -4.4655
            59  C1b C     9.6934   -4.8413
            60  O5a O     9.0321   -3.7083
BOND        62
            1     7   8 1
            2     7   9 2
            3     4   1 1
            4     1   2 1
            5     1   3 2
            6     4   5 1
            7     5   6 1
            8     6   7 1 #Up
            9    12  17 1
            10   13  18 2
            11   14  19 1
            12   15  20 1
            13   15  21 1 #Down
            14   16  22 1
            15   17  23 2
            16   19  24 1 #Up
            17   20  25 1 #Down
            18   22  26 2
            19   22  27 1
            20   24  28 1
            21   25  29 1
            22   28  30 1
            23   29  31 1
            24   29  32 1
            25   29  33 2
            26   30  34 1
            27   30  35 1
            28   30  36 2
            29   34  37 1
            30   37  38 1
            31   37  39 1
            32   37  40 2
            33   38  41 1
            34   41  42 1
            35   42  43 1
            36   42  44 1
            37   42  45 1
            38   43  46 1
            39   43  47 1
            40   46  48 1
            41   46  49 2
            42   48  50 1
            43   50  51 1
            44   51  52 1
            45   52  53 1
            46   52  54 2
            47   53  55 1
            48   55  56 1
            49   56  57 1
            50   16  18 1
            51   19  20 1
            52   23  26 1
            53   57  58 1
            54   58  59 1
            55   58  60 2
            56   11  10 1 #Up
            57   59   6 1
            58   10  12 1
            59   10  13 1
            60   11  14 1
            61   11  15 1
            62   12  16 2


entry: C11422
name: --- - Phenanthracene - Phenanthrene
formula: C14H10
kcf:
ATOM        14
            1   C8x C    -1.7171   -1.5708
            2   C8x C    -1.0051   -1.1583
            3   C8y C    -1.7191    0.0757
            4   C8y C    -1.0069   -0.3363
            5   C8x C    -0.2939    0.0745
            6   C8x C    -0.2932    0.8973
            7   C8x C    -1.0055    1.3094
            8   C8x C    -1.7184    0.8986
            9   C8y C    -2.4333   -1.1583
            10  C8y C    -2.4333   -0.3333
            11  C8x C    -3.1478    0.0792
            12  C8x C    -3.8622   -0.3333
            13  C8x C    -3.8622   -1.1583
            14  C8x C    -3.1478   -1.5708
BOND        16
            1     4   5 1
            2     5   6 2
            3     6   7 1
            4     7   8 2
            5     8   3 1
            6     9   1 1
            7     1   2 2
            8     2   4 1
            9     3  10 1
            10    3   4 2
            11    9  10 2
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14   9 1


entry: C11425
name: --- - 2-Hydroxy-2H-benzo[h]chromene-2-carboxylate
formula: C14H10O4
kcf:
ATOM        18
            1   C8x C     5.4121  -14.2459
            2   C8x C     6.1241  -13.8334
            3   C8y C     5.4100  -12.5994
            4   C8y C     6.1223  -13.0114
            5   C2x C     6.8353  -12.6006
            6   C2x C     6.8360  -11.7777
            7   C1z C     6.1237  -11.3657
            8   O2x O     5.4107  -11.7765
            9   C8y C     4.6959  -13.8334
            10  C8y C     4.6959  -13.0084
            11  C8x C     3.9814  -12.5959
            12  C8x C     3.2669  -13.0084
            13  C8x C     3.2669  -13.8334
            14  C8x C     3.9814  -14.2459
            15  O1a O     6.8334  -10.9459
            16  C6a C     5.4042  -10.9500
            17  O6a O     5.4044  -10.1250
            18  O6a O     4.6896  -11.3623
BOND        20
            1     8   3 1
            2     9   1 1
            3     1   2 2
            4     2   4 1
            5     3  10 1
            6     3   4 2
            7     9  10 2
            8    10  11 1
            9    11  12 2
            10   12  13 1
            11   13  14 2
            12   14   9 1
            13    4   5 1
            14    7  15 1
            15    5   6 2
            16    7  16 1
            17    6   7 1
            18   16  17 2
            19    7   8 1
            20   16  18 1


entry: C11426
name: --- - cis-4-(1'-Hydroxynaphth-2'-yl)-2-oxobut-3-enoate
formula: C14H10O4
kcf:
ATOM        18
            1   C8x C     3.9829  -13.4167
            2   C8x C     4.6949  -13.0042
            3   C8y C     3.9809  -11.7702
            4   C8y C     4.6931  -12.1822
            5   C2b C     5.4061  -11.7714
            6   O1a O     3.9816  -10.9473
            7   C8y C     3.2667  -13.0042
            8   C8y C     3.2667  -12.1792
            9   C8x C     2.5522  -11.7667
            10  C8x C     1.8378  -12.1792
            11  C8x C     1.8378  -13.0042
            12  C8x C     2.5522  -13.4167
            13  C2b C     6.1202  -12.1845
            14  C5a C     6.8350  -11.7727
            15  C6a C     7.5491  -12.1858
            16  O5a O     6.8358  -10.9477
            17  O6a O     7.5484  -13.0108
            18  O6a O     8.2640  -11.7740
BOND        19
            1    10  11 1
            2    11  12 2
            3    12   7 1
            4     4   5 1
            5     6   3 1
            6     7   1 1
            7     1   2 2
            8     2   4 1
            9     5  13 2
            10    3   8 1
            11   13  14 1
            12    3   4 2
            13   14  15 1
            14    7   8 2
            15   14  16 2
            16    8   9 1
            17   15  17 2
            18    9  10 2
            19   15  18 1


entry: C11427
name: --- - 1-Hydroxy-2-naphthaldehyde
formula: C11H8O2
kcf:
ATOM        13
            1   C8x C     1.0037   -0.8875
            2   C8x C     1.7157   -0.4750
            3   C8y C     1.0017    0.7590
            4   C8y C     1.7140    0.3470
            5   C8y C     0.2875   -0.4750
            6   C8y C     0.2875    0.3500
            7   C8x C    -0.4269    0.7625
            8   C8x C    -1.1414    0.3500
            9   C8x C    -1.1414   -0.4750
            10  C8x C    -0.4269   -0.8875
            11  O1a O     1.0035    1.5840
            12  C4a C     2.4282    0.7600
            13  O4a O     3.1429    0.3479
BOND        14
            1     5   1 1
            2     3   4 2
            3     5   6 2
            4     6   7 1
            5     7   8 2
            6     8   9 1
            7     9  10 2
            8    10   5 1
            9     1   2 2
            10    3  11 1
            11    2   4 1
            12    4  12 1
            13    3   6 1
            14   12  13 2


entry: C11428
name: --- - trans-9(S),10(S)-Dihydrodiolphenanthrene
formula: C14H12O2
kcf:
ATOM        16
            1   C1y C     5.4120  -13.1084
            2   C1y C     6.1240  -12.6959
            3   C8y C     5.4100  -11.4619
            4   C8y C     6.1223  -11.8739
            5   C8x C     6.8352  -11.4631
            6   C8x C     6.8359  -10.6402
            7   C8x C     6.1237  -10.2282
            8   C8x C     5.4107  -10.6390
            9   C8y C     4.6958  -12.6959
            10  C8y C     4.6958  -11.8709
            11  C8x C     3.9814  -11.4584
            12  C8x C     3.2669  -11.8709
            13  C8x C     3.2669  -12.6959
            14  C8x C     3.9814  -13.1084
            15  O1a O     6.8392  -13.1071
            16  O1a O     5.4131  -13.9334
BOND        18
            1     9   1 1
            2     1   2 1
            3     2   4 1
            4     3  10 1
            5     3   4 2
            6     9  10 2
            7    10  11 1
            8    11  12 2
            9    12  13 1
            10   13  14 2
            11   14   9 1
            12    4   5 1
            13    5   6 2
            14    6   7 1
            15    7   8 2
            16    2  15 1 #Down
            17    8   3 1
            18    1  16 1 #Up


entry: C11429
name: --- - Phenanthrene-9,10-oxide
formula: C14H10O
kcf:
ATOM        15
            1   C1y C     5.4245  -13.3041
            2   C1y C     6.1365  -12.8916
            3   C8y C     5.4225  -11.6576
            4   C8y C     6.1347  -12.0697
            5   C8x C     6.8477  -11.6588
            6   C8x C     6.8484  -10.8360
            7   C8x C     6.1361  -10.4239
            8   C8x C     5.4232  -10.8348
            9   C8y C     4.7083  -12.8916
            10  C8y C     4.7083  -12.0666
            11  C8x C     3.9938  -11.6541
            12  C8x C     3.2794  -12.0666
            13  C8x C     3.2794  -12.8916
            14  C8x C     3.9938  -13.3041
            15  O2x O     6.1250  -13.7333
BOND        18
            1     5   6 2
            2     6   7 1
            3     7   8 2
            4     8   3 1
            5     9   1 1
            6     1   2 1
            7     2   4 1
            8     3  10 1
            9     3   4 2
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14   9 1
            16    4   5 1
            17    1  15 1 #Up
            18    2  15 1 #Up


entry: C11430
name: --- - 9-Hydroxyphenanthrene - 9-Phenanthrol
formula: C14H10O
kcf:
ATOM        15
            1   C8y C     5.4245  -13.1083
            2   C8x C     6.1365  -12.6958
            3   C8y C     5.4225  -11.4618
            4   C8y C     6.1347  -11.8738
            5   C8x C     6.8477  -11.4630
            6   C8x C     6.8484  -10.6402
            7   C8x C     6.1361  -10.2281
            8   C8x C     5.4232  -10.6389
            9   C8y C     4.7083  -12.6958
            10  C8y C     4.7083  -11.8708
            11  C8x C     3.9938  -11.4583
            12  C8x C     3.2794  -11.8708
            13  C8x C     3.2794  -12.6958
            14  C8x C     3.9938  -13.1083
            15  O1a O     5.4255  -13.9333
BOND        17
            1     5   6 2
            2     6   7 1
            3     7   8 2
            4     8   3 1
            5     9   1 1
            6     1   2 2
            7     2   4 1
            8     3  10 1
            9     3   4 2
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14   9 1
            16    4   5 1
            17    1  15 1


entry: C11431
name: --- - Phenanthrene-1,2-oxide
formula: C14H10O
kcf:
ATOM        15
            1   C8x C     5.0579  -13.6042
            2   C8x C     5.7699  -13.1917
            3   C8y C     5.0558  -11.9577
            4   C8y C     5.7681  -12.3697
            5   C1y C     6.4811  -11.9589
            6   C1y C     6.4818  -11.1360
            7   C2x C     5.7695  -10.7240
            8   C2x C     5.0565  -11.1348
            9   C8y C     4.3417  -13.1917
            10  C8y C     4.3417  -12.3667
            11  C8x C     3.6272  -11.9542
            12  C8x C     2.9127  -12.3667
            13  C8x C     2.9127  -13.1917
            14  C8x C     3.6272  -13.6042
            15  O2x O     7.1917  -11.5417
BOND        18
            1     5   6 1
            2     6   7 1
            3     7   8 2
            4     8   3 1
            5     9   1 1
            6     1   2 2
            7     2   4 1
            8     3  10 1
            9     3   4 2
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14   9 1
            16    6  15 1 #Up
            17    4   5 1
            18    5  15 1 #Up


entry: C11432
name: --- - 1-Phenanthrol
formula: C14H10O
kcf:
ATOM        15
            1   C8x C     5.0579  -13.6042
            2   C8x C     5.7699  -13.1917
            3   C8y C     5.0558  -11.9577
            4   C8y C     5.7681  -12.3697
            5   C8y C     6.4811  -11.9589
            6   C8x C     6.4818  -11.1361
            7   C8x C     5.7695  -10.7240
            8   C8x C     5.0565  -11.1348
            9   C8y C     4.3417  -13.1917
            10  C8y C     4.3417  -12.3667
            11  C8x C     3.6272  -11.9542
            12  C8x C     2.9127  -12.3667
            13  C8x C     2.9127  -13.1917
            14  C8x C     3.6272  -13.6042
            15  O1a O     7.1952  -12.3720
BOND        17
            1     5   6 2
            2     6   7 1
            3     7   8 2
            4     8   3 1
            5     9   1 1
            6     1   2 2
            7     2   4 1
            8     3  10 1
            9     3   4 2
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14   9 1
            16    4   5 1
            17    5  15 1


entry: C11433
name: --- - 1-Methoxyphenanthrene
formula: C15H12O
kcf:
ATOM        16
            1   C8x C    -1.8463   -3.3625
            2   C8x C    -1.1343   -2.9500
            3   C8y C    -1.8484   -1.7160
            4   C8y C    -1.1361   -2.1280
            5   C8y C    -0.4231   -1.7172
            6   C8x C    -0.4224   -0.8943
            7   C8x C    -1.1347   -0.4823
            8   C8x C    -1.8477   -0.8931
            9   C8y C    -2.5625   -2.9500
            10  C8y C    -2.5625   -2.1250
            11  C8x C    -3.2770   -1.7125
            12  C8x C    -3.9915   -2.1250
            13  C8x C    -3.9915   -2.9500
            14  C8x C    -3.2770   -3.3625
            15  O2a O     0.2910   -2.1303
            16  C1a C     1.0058   -1.7184
BOND        18
            1     6   7 1
            2     7   8 2
            3     8   3 1
            4     9   1 1
            5     1   2 2
            6     2   4 1
            7     3  10 1
            8     3   4 2
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 2
            14   14   9 1
            15    4   5 1
            16    5  15 1
            17    5   6 2
            18   15  16 1


entry: C11434
name: --- - 2-C-Methyl-D-erythritol 4-phosphate
formula: C5H13O7P
comment: Ref.: 1. Proc. Natl. Aced. Sci. USA 95 (1998) 9879-9884
kcf:
ATOM        13
            1   C1b C    -0.1708   -3.0042
            2   C1d C     0.5417   -2.5917
            3   C1c C     1.2542   -3.0042
            4   C1b C     1.9667   -2.5917
            5   O2b O     2.6792   -3.0042
            6   O1a O     1.2542   -3.8292
            7   O1a O     1.1250   -2.0042
            8   C1a C    -0.0458   -2.0042
            9   O1a O    -0.1750   -3.8292
            10  P1b P     3.5042   -3.0042
            11  O3b O     3.5000   -2.1792
            12  O1c O     4.3292   -3.0042
            13  O1c O     3.5000   -3.8292
BOND        12
            1     2   7 1 #Down
            2     3   4 1
            3     2   8 1 #Up
            4     1   9 1
            5     4   5 1
            6     5  10 1
            7     2   3 1
            8    10  11 2
            9     3   6 1 #Up
            10   10  12 1
            11    1   2 1
            12   10  13 1


entry: C11435
name: --- - 4-(Cytidine 5'-diphospho)-2-C-methyl-D-erythritol
formula: C14H25N3O14P2
kcf:
ATOM        33
            1   N4y N     8.0333  -10.0500
            2   C8y C     8.6167  -10.6333
            3   N5x N     9.4135  -10.4198
            4   C8y C     9.6270   -9.6230
            5   C8x C     9.0437   -9.0396
            6   C8x C     8.2468   -9.2532
            7   C1y C     6.9833  -11.0542
            8   C1y C     7.2401  -10.2701
            9   O2x O     6.5708   -9.7833
            10  C1y C     5.9016  -10.2701
            11  C1y C     6.1583  -11.0542
            12  C1b C     5.1833   -9.8542
            13  O2b O     4.5958  -10.4375
            14  P1b P     3.7708  -10.4333
            15  O2c O     2.9458  -10.4292
            16  P1b P     2.1208  -10.4250
            17  O2b O     1.2958  -10.4208
            18  O3b O     3.7667   -9.6083
            19  O3b O     2.1167   -9.6000
            20  O1c O     2.1250  -11.2500
            21  O1c O     3.7750  -11.2583
            22  N1a N    10.4239   -9.4094
            23  O5x O     8.4031  -11.4302
            24  O1a O     5.6741  -11.7222
            25  O1a O     7.4674  -11.7222
            26  C1b C     0.5833  -10.0083
            27  C1c C    -0.1292  -10.4208
            28  C1d C    -0.8417  -10.0083
            29  C1b C    -1.5542  -10.4208
            30  O1a O    -1.5532  -11.2458
            31  O1a O    -0.1292  -11.2458
            32  C1a C    -1.4292   -9.4208
            33  O1a O    -0.2583   -9.4208
BOND        34
            1    15  16 1
            2     3   4 2
            3    16  17 1
            4     4   5 1
            5    14  18 2
            6     7   8 1
            7    16  19 2
            8     8   9 1
            9    16  20 1
            10    9  10 1
            11   14  21 1
            12   10  11 1
            13    4  22 1
            14   11   7 1
            15    2  23 2
            16    8   1 1 #Up
            17   11  24 1 #Down
            18    5   6 2
            19    7  25 1 #Down
            20   10  12 1 #Up
            21   17  26 1
            22    6   1 1
            23   26  27 1
            24   12  13 1
            25   27  28 1
            26   28  29 1
            27   13  14 1
            28   29  30 1
            29    1   2 1
            30   27  31 1 #Up
            31   14  15 1
            32   28  32 1 #Up
            33    2   3 1
            34   28  33 1 #Down


entry: C11436
name: --- - 2-Phospho-4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol
formula: C14H26N3O17P3
kcf:
ATOM        37
            1   N4y N     8.7125  -11.7500
            2   C8y C     9.3000  -12.3416
            3   N5x N    10.1052  -12.1240
            4   C8y C    10.3228  -11.3188
            5   C8x C     9.7312  -10.7313
            6   C8x C     8.9260  -10.9449
            7   C1y C     7.6500  -12.7667
            8   C1y C     7.9109  -11.9743
            9   O2x O     7.2333  -11.4833
            10  C1y C     6.5599  -11.9743
            11  C1y C     6.8166  -12.7667
            12  C1b C     5.8333  -11.5542
            13  O2b O     5.2375  -12.1417
            14  P1b P     4.4041  -12.1375
            15  O2c O     3.5708  -12.1334
            16  P1b P     2.7375  -12.1292
            17  O2b O     1.9041  -12.1250
            18  O3b O     4.4000  -11.3041
            19  O3b O     2.7334  -11.2958
            20  O1c O     2.7417  -12.9625
            21  O1c O     4.4083  -12.9708
            22  N1a N    11.1281  -11.1052
            23  O5x O     9.0864  -13.1469
            24  O1a O     6.3283  -13.4430
            25  O1a O     8.1382  -13.4430
            26  C1b C     1.1875  -11.7083
            27  C1c C     0.4666  -12.1250
            28  C1d C    -0.2542  -11.7083
            29  C1b C    -0.9750  -12.1250
            30  O1a O    -0.9740  -12.9583
            31  O1a O     0.4666  -12.9583
            32  O2b O     0.2708  -11.2208
            33  P1b P     0.2667  -10.3875
            34  O1c O     1.1000  -10.3875
            35  O1c O    -0.5667  -10.3833
            36  O3b O     0.2625   -9.5542
            37  C1a C    -0.7875  -11.1958
BOND        38
            1     7   8 1
            2    16  19 2
            3     8   9 1
            4    16  20 1
            5     9  10 1
            6    14  21 1
            7    10  11 1
            8     4  22 1
            9    11   7 1
            10    2  23 2
            11    8   1 1 #Up
            12   11  24 1 #Down
            13    5   6 2
            14    7  25 1 #Down
            15   10  12 1 #Up
            16   17  26 1
            17    6   1 1
            18   26  27 1
            19   12  13 1
            20   27  28 1
            21   28  29 1
            22   13  14 1
            23   29  30 1
            24    1   2 1
            25   27  31 1 #Up
            26   14  15 1
            27    2   3 1
            28   28  32 1 #Down
            29   15  16 1
            30   32  33 1
            31    3   4 2
            32   33  34 1
            33   16  17 1
            34   33  35 1
            35    4   5 1
            36   33  36 2
            37   14  18 2
            38   28  37 1 #Up


entry: C11437
name: --- - 1-Deoxy-D-xylulose 5-phosphate
formula: C5H11O7P
kcf:
ATOM        13
            1   C5a C    -0.2500   -4.3417
            2   C1c C     0.4667   -3.9292
            3   C1c C     1.1792   -4.3417
            4   C1b C     1.8958   -3.9292
            5   O2b O     2.6125   -4.3417
            6   C1a C    -0.9691   -3.9300
            7   O5a O    -0.2490   -5.1708
            8   O1a O     0.4667   -3.1000
            9   O1a O     1.1792   -5.1708
            10  P1b P     3.4417   -4.3417
            11  O1c O     4.2708   -4.3417
            12  O3b O     3.4375   -3.5125
            13  O1c O     3.4375   -5.1708
BOND        12
            1     1   7 2
            2     3   4 1
            3     2   8 1 #Up
            4     3   9 1 #Up
            5     4   5 1
            6     5  10 1
            7     2   3 1
            8    10  11 1
            9     1   6 1
            10   10  12 2
            11    1   2 1
            12   10  13 1


entry: C11438
name: --- - C-1027 Chromophore
formula: C43H42ClN3O13
kcf:
ATOM        60
            1   C1z C     2.1222  -12.5969
            2   C1a C     2.1241  -13.4219
            3   N1c N     0.5333  -12.9291
            4   C1y C     1.2285  -12.4802
            5   C1y C     1.7099  -13.2344
            6   C1y C     2.6841  -12.8600
            7   C1y C     3.5448  -13.1219
            8   O2x O     2.8349  -12.2931
            9   C1a C     1.7186  -11.8816
            10  O1a O     1.7221  -14.0594
            11  O1a O     3.1393  -13.5562
            12  O2a O     4.2642  -12.7239
            13  C8y C     6.0917  -14.4416
            14  C8y C     6.0917  -15.2292
            15  C8x C     6.7705  -15.6250
            16  C8y C     7.4532  -15.2292
            17  C8x C     7.4532  -14.4416
            18  C8y C     6.7705  -14.0459
            19  O2x O     5.2982  -13.9997
            20  X   Cl    5.4066  -15.6254
            21  C1y C     8.1389  -15.6245
            22  C1x C     8.8197  -15.2282
            23  C1z C     5.0335  -12.1085
            24  C2y C     5.2862  -11.3577
            25  C2x C     4.6418  -10.8877
            26  C2x C     4.0019  -11.3577
            27  C2x C     4.2460  -12.1085
            28  C2y C     7.4584  -11.9500
            29  C1y C     8.1479  -11.5459
            30  C1x C     8.8415  -11.9500
            31  O7a O     8.1562  -10.7125
            32  C8y C     5.3958   -8.3042
            33  C8y C     5.3958   -9.1043
            34  N4x N     6.0912   -9.5041
            35  O2x O     6.0912   -7.9042
            36  C8y C     6.7783   -8.3042
            37  C8y C     6.7748   -9.1043
            38  C8y C     7.4666   -9.5072
            39  C8x C     8.1620   -9.1104
            40  C8y C     8.1655   -8.3103
            41  C8x C     7.4736   -7.9073
            42  C2a C     4.6982   -7.9039
            43  O5x O     4.6982   -9.5045
            44  O2a O     8.8609   -7.9092
            45  C1a C     9.5569   -8.3164
            46  C7a C     7.4631  -10.3073
            47  O7a O     6.7677  -10.7041
            48  C2x C     7.4522  -12.7209
            49  C0  C     6.6924  -11.7443
            50  C0  C     5.9681  -11.5470
            51  C0  C     6.6935  -12.8847
            52  C0  C     6.0139  -12.9236
            53  C1y C     5.2968  -12.9224
            54  O7x O     8.8406  -12.7376
            55  C7x C     8.8171  -14.4383
            56  N1a N     8.1395  -16.4162
            57  O7x O     9.6457  -14.4359
            58  O1a O     6.7798  -13.4001
            59  C1a C    -0.2008  -12.5527
            60  C1a C     0.5744  -13.7531
BOND        66
            1     6   7 1
            2     1   8 1
            3     7   8 1
            4     1   2 1
            5     1   9 1
            6     4   3 1
            7     1   4 1
            8     5  10 1
            9     6  11 1
            10    4   5 1
            11    7  12 1
            12   28  29 1
            13   29  30 1
            14   29  31 1 #Up
            15   13  14 2
            16   14  15 1
            17   32  33 1
            18   33  34 1
            19   34  37 1
            20   36  35 1
            21   35  32 1
            22   15  16 2
            23   16  17 1
            24   17  18 2
            25   18  13 1
            26   13  19 1
            27   36  37 2
            28   37  38 1
            29   38  39 2
            30   39  40 1
            31   40  41 2
            32   41  36 1
            33   32  42 2
            34   14  20 1
            35   33  43 2
            36   40  44 1
            37   16  21 1
            38   44  45 1
            39   38  46 1
            40   21  22 1
            41   46  47 2
            42   46  31 1
            43   22  55 1
            44   28  48 2
            45   28  49 1
            46   49  50 3
            47   50  24 1
            48   48  51 1
            49   51  52 3
            50   23  53 1
            51   53  52 1
            52   23  24 1
            53   30  54 1
            54   24  25 2
            55   54  55 1
            56   53  19 1 #Up
            57   25  26 1
            58   21  56 1 #Down
            59   26  27 2
            60   55  57 2
            61   23  12 1 #Down
            62   27  23 1
            63   18  58 1
            64    3  59 1
            65    5   6 1
            66    3  60 1


entry: C11439
name: --- - Formyl-L-methionyl peptide
formula: C12H17N4O6SR3
kcf:
ATOM        26
            1   C1a C    -1.6042   -4.1292
            2   S2a S    -0.8917   -3.7167
            3   C1b C    -0.1750   -4.1250
            4   C1b C     0.5417   -3.7125
            5   C1c C     1.2583   -4.1208
            6   C5a C     1.9750   -3.7083
            7   N1b N     2.6917   -4.1167
            8   C1c C     3.4083   -3.7042
            9   C5a C     4.1250   -4.1125
            10  N1b N     4.8375   -3.7000
            11  C1c C     5.5542   -4.1083
            12  C5a C     6.2708   -3.6958
            13  N1b N     6.9875   -4.1042
            14  C1c C     7.7042   -3.6917
            15  N1b N     1.2601   -4.9500
            16  C4a C     0.5424   -5.3682
            17  O4a O     0.5442   -6.1974
            18  O5a O     1.9732   -2.8792
            19  O5a O     4.1268   -4.9417
            20  O5a O     6.2690   -2.8667
            21  C6a C     8.4208   -4.1042
            22  O6a O     8.4198   -4.9333
            23  O6a O     9.1400   -3.6925
            24  R   R     3.4065   -2.8750
            25  R   R     7.7042   -2.8625
            26  R   R     5.5560   -4.9375
BOND        25
            1     6   7 1
            2    13  14 1
            3     3   4 1
            4     5  15 1
            5     7   8 1
            6    15  16 1
            7    16  17 2
            8     8   9 1
            9     6  18 2
            10    4   5 1
            11    9  19 2
            12    9  10 1
            13   12  20 2
            14    2   3 1
            15   14  21 1
            16   10  11 1
            17   21  22 2
            18    5   6 1
            19   21  23 1
            20   11  12 1
            21    8  24 1 #Up
            22    1   2 1
            23   14  25 1 #Up
            24   12  13 1
            25   11  26 1 #Down


entry: C11440
name: --- - Methionyl peptide
formula: C11H17N4O5SR3
kcf:
ATOM        24
            1   C1a C    -0.2375  -11.7000
            2   S2a S     0.4750  -11.2875
            3   C1b C     1.1917  -11.6958
            4   C1b C     1.9083  -11.2833
            5   C1c C     2.6250  -11.6917
            6   C5a C     3.3417  -11.2792
            7   N1b N     4.0583  -11.6875
            8   C1c C     4.7750  -11.2750
            9   C5a C     5.4917  -11.6833
            10  N1b N     6.2042  -11.2708
            11  C1c C     6.9208  -11.6792
            12  C5a C     7.6375  -11.2667
            13  N1b N     8.3542  -11.6750
            14  C1c C     9.0708  -11.2625
            15  N1a N     2.6268  -12.5208
            16  O5a O     3.3399  -10.4500
            17  O5a O     5.4935  -12.5125
            18  O5a O     7.6357  -10.4375
            19  C6a C     9.7875  -11.6750
            20  O6a O     9.7865  -12.5042
            21  O6a O    10.5066  -11.2634
            22  R   R     4.7732  -10.4458
            23  R   R     9.0708  -10.4333
            24  R   R     6.9226  -12.5083
BOND        23
            1     1   2 1
            2    12  13 1
            3     6   7 1
            4    13  14 1
            5     3   4 1
            6     5  15 1
            7     7   8 1
            8     6  16 2
            9     9  17 2
            10    8   9 1
            11   12  18 2
            12    4   5 1
            13   14  19 1
            14    9  10 1
            15   19  20 2
            16    2   3 1
            17   19  21 1
            18   10  11 1
            19    8  22 1 #Up
            20    5   6 1
            21   14  23 1 #Up
            22   11  12 1
            23   11  24 1 #Down


entry: C11441
name: --- - Deshydroxy-C-1027 chromophore
formula: C43H42ClN3O12
kcf:
ATOM        59
            1   C1z C    -1.0070   -4.1052
            2   C1a C    -1.0051   -4.9261
            3   N1c N    -2.5875   -4.4333
            4   C1y C    -1.8965   -3.9885
            5   C1y C    -1.4193   -4.7386
            6   C1y C    -0.4492   -4.3642
            7   C1y C     0.4073   -4.6261
            8   O2x O    -0.2984   -3.8014
            9   C1a C    -1.4106   -3.3899
            10  O1a O    -1.4071   -5.5594
            11  O1a O     0.0060   -5.0562
            12  O2a O     1.1225   -4.2281
            13  C8y C     2.9417   -5.9374
            14  C8y C     2.9417   -6.7209
            15  C8x C     3.6163   -7.1167
            16  C8y C     4.2949   -6.7209
            17  C8x C     4.2949   -5.9374
            18  C8x C     3.6163   -5.5459
            19  O2x O     2.1524   -5.4997
            20  X   Cl    2.2608   -7.1171
            21  C1y C     4.9806   -7.1162
            22  C1x C     5.6572   -6.7199
            23  C1z C     1.8877   -3.6168
            24  C2y C     2.1404   -2.8702
            25  C2x C     1.5001   -2.4044
            26  C2x C     0.8644   -2.8702
            27  C2x C     1.1043   -3.6168
            28  C2y C     4.3001   -3.4583
            29  C1y C     4.9896   -3.0584
            30  C1x C     5.6790   -3.4583
            31  O7a O     4.9979   -2.2292
            32  C8y C     2.2500    0.1666
            33  C8y C     2.2500   -0.6293
            34  N4x N     2.9412   -1.0249
            35  O2x O     2.9412    0.5666
            36  C8y C     3.6241    0.1666
            37  C8y C     3.6206   -0.6293
            38  C8y C     4.3083   -1.0280
            39  C8x C     5.0037   -0.6354
            40  C8y C     5.0072    0.1605
            41  C8x C     4.3153    0.5635
            42  C2a C     1.5565    0.5669
            43  O5x O     1.5565   -1.0253
            44  O2a O     5.6984    0.5616
            45  C1a C     6.3902    0.1544
            46  C7a C     4.3048   -1.8240
            47  O7a O     3.6135   -2.2208
            48  C2x C     4.2939   -4.2251
            49  C0  C     3.5382   -3.2568
            50  C0  C     2.8181   -3.0595
            51  C0  C     3.5393   -4.3889
            52  C0  C     2.8639   -4.4278
            53  C1y C     2.1510   -4.4266
            54  O7x O     5.6781   -4.2418
            55  C7x C     5.6546   -5.9341
            56  N1a N     4.9812   -7.9037
            57  O7x O     6.4790   -5.9317
            58  C1a C    -3.3175   -4.0610
            59  C1a C    -2.5464   -5.2531
BOND        65
            1     6   7 1
            2     1   8 1
            3     7   8 1
            4     1   2 1
            5     1   9 1
            6     4   3 1
            7     1   4 1
            8     5  10 1
            9     6  11 1
            10    4   5 1
            11    7  12 1
            12   28  29 1
            13   29  30 1
            14   29  31 1 #Up
            15   13  14 2
            16   14  15 1
            17   32  33 1
            18   33  34 1
            19   34  37 1
            20   36  35 1
            21   35  32 1
            22   15  16 2
            23   16  17 1
            24   17  18 2
            25   18  13 1
            26   13  19 1
            27   36  37 2
            28   37  38 1
            29   38  39 2
            30   39  40 1
            31   40  41 2
            32   41  36 1
            33   32  42 2
            34   14  20 1
            35   33  43 2
            36   40  44 1
            37   16  21 1
            38   44  45 1
            39   38  46 1
            40   21  22 1
            41   46  47 2
            42   46  31 1
            43   22  55 1
            44   28  48 2
            45   28  49 1
            46   49  50 3
            47   50  24 1
            48   48  51 1
            49   51  52 3
            50   23  53 1
            51   53  52 1
            52   23  24 1
            53   30  54 1
            54   24  25 2
            55   54  55 1
            56   53  19 1 #Up
            57   25  26 1
            58   21  56 1 #Down
            59   26  27 2
            60   55  57 2
            61   23  12 1 #Down
            62   27  23 1
            63    3  58 1
            64    5   6 1
            65    3  59 1


entry: C11442
name: --- - Aromatized C-1027 chromophore
formula: C43H44ClN3O13
kcf:
ATOM        60
            1   C1z C     1.7888  -12.7093
            2   C1a C     1.7908  -13.5343
            3   C1a C    -0.4854  -12.6333
            4   N1c N     0.2250  -13.0417
            5   C1y C     0.9160  -12.5927
            6   C1y C     1.3849  -13.3302
            7   C1y C     2.3382  -12.9642
            8   C1y C     3.1781  -13.2177
            9   O2x O     2.4808  -12.4097
            10  C1a C     1.3893  -11.9941
            11  O1a O     1.3637  -14.1469
            12  O1a O     2.7476  -13.6729
            13  O2a O     3.8291  -12.7292
            14  C1z C     4.5543  -12.1419
            15  C8x C     6.4797  -12.9501
            16  C8x C     7.1708  -12.5501
            17  C8y C     7.1708  -11.7501
            18  C8x C     6.4797  -11.3501
            19  C8y C     5.7885  -12.5501
            20  C8y C     5.7909  -11.7484
            21  C2y C     5.0341  -11.4957
            22  C2x C     4.5608  -10.8377
            23  C2x C     3.7899  -11.0914
            24  C2x C     3.7864  -11.8978
            25  C8y C     5.7750  -14.4417
            26  C8y C     5.7750  -15.2209
            27  C8x C     6.4495  -15.6126
            28  C8y C     7.1157  -15.2209
            29  C8x C     7.1157  -14.4417
            30  C8y C     6.4495  -14.0501
            31  O2x O     5.0065  -13.9372
            32  X   Cl    5.1023  -15.6129
            33  C1y C     7.7930  -15.6120
            34  C1x C     8.5071  -15.0573
            35  C1y C     7.8520  -11.3542
            36  C1x C     8.5289  -11.8293
            37  O7a O     7.8520  -10.6126
            38  C8y C     5.1333   -8.2376
            39  C8y C     5.1333   -9.0292
            40  N4x N     5.8162   -9.4209
            41  O2x O     5.8162   -7.8418
            42  C8y C     6.4990   -8.2376
            43  C8y C     6.4955   -9.0292
            44  C8y C     7.1707   -9.4240
            45  C8x C     7.8578   -9.0353
            46  C8y C     7.8614   -8.2437
            47  C8x C     7.1777   -7.8449
            48  C2a C     4.4441   -7.8414
            49  O5x O     4.4441   -9.4213
            50  O2a O     8.5441   -7.8468
            51  C1a C     9.2277   -8.2456
            52  C7a C     7.1672  -10.2114
            53  O7a O     6.4844  -10.6042
            54  C1y C     5.0259  -12.7933
            55  O7x O     8.5280  -12.6042
            56  C7x C     8.5045  -14.2801
            57  N1a N     7.8145  -16.4037
            58  O7x O     9.3207  -14.2777
            59  O1a O     6.4506  -13.4625
            60  C1a C     0.2452  -13.8581
BOND        67
            1     6   7 1
            2     3   4 1
            3     7   8 1
            4     1   9 1
            5     8   9 1
            6     1   2 1
            7     1  10 1
            8     5   4 1
            9     1   5 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    5   6 1
            14   14  13 1 #Down
            15   25  26 2
            16   26  27 1
            17   27  28 2
            18   28  29 1
            19   29  30 2
            20   30  25 1
            21   25  31 1
            22   26  32 1
            23   28  33 1
            24   33  34 1
            25   34  56 1
            26   17  35 1
            27   19  15 1
            28   35  36 1
            29   15  16 2
            30   35  37 1 #Up
            31   16  17 1
            32   17  18 2
            33   18  20 1
            34   38  39 1
            35   39  40 1
            36   40  43 1
            37   42  41 1
            38   41  38 1
            39   19  20 2
            40   20  21 1
            41   14  54 1
            42   54  19 1
            43   42  43 2
            44   43  44 1
            45   44  45 2
            46   45  46 1
            47   46  47 2
            48   47  42 1
            49   38  48 2
            50   39  49 2
            51   46  50 1
            52   14  21 1
            53   50  51 1
            54   21  22 2
            55   44  52 1
            56   22  23 1
            57   52  53 2
            58   52  37 1
            59   23  24 2
            60   24  14 1
            61   36  55 1
            62   55  56 1
            63   54  31 1 #Up
            64   33  57 1 #Down
            65   56  58 2
            66   30  59 1
            67    4  60 1


entry: C11443
name: --- - Aromatized deshydroxy-C-1027 chromophore
formula: C43H44ClN3O12
kcf:
ATOM        59
            1   C1z C    -1.4695   -3.2176
            2   C1a C    -1.4675   -4.0426
            3   C1a C    -3.7437   -3.1416
            4   N1c N    -3.0333   -3.5500
            5   C1y C    -2.3423   -3.1010
            6   C1y C    -1.8734   -3.8385
            7   C1y C    -0.9201   -3.4725
            8   C1y C    -0.0802   -3.7260
            9   O2x O    -0.7775   -2.9180
            10  C1a C    -1.8690   -2.5024
            11  O1a O    -1.8946   -4.6552
            12  O1a O    -0.5107   -4.1812
            13  O2a O     0.5708   -3.2375
            14  C1z C     1.2960   -2.6502
            15  C8x C     3.2214   -3.4584
            16  C8x C     3.9125   -3.0584
            17  C8y C     3.9125   -2.2584
            18  C8x C     3.2214   -1.8584
            19  C8y C     2.5302   -3.0584
            20  C8y C     2.5326   -2.2567
            21  C2y C     1.7758   -2.0040
            22  C2x C     1.3025   -1.3460
            23  C2x C     0.5316   -1.5997
            24  C2x C     0.5281   -2.4061
            25  C8y C     2.5167   -4.9500
            26  C8y C     2.5167   -5.7292
            27  C8x C     3.1912   -6.1209
            28  C8y C     3.8574   -5.7292
            29  C8x C     3.8574   -4.9500
            30  C8x C     3.1912   -4.5584
            31  O2x O     1.7482   -4.4455
            32  X   Cl    1.8440   -6.1212
            33  C1y C     4.5347   -6.1203
            34  C1x C     5.2488   -5.5656
            35  C1y C     4.5937   -1.8625
            36  C1x C     5.2706   -2.3376
            37  O7a O     4.5937   -1.1209
            38  C8y C     1.8750    1.2541
            39  C8y C     1.8750    0.4625
            40  N4x N     2.5579    0.0708
            41  O2x O     2.5579    1.6499
            42  C8y C     3.2407    1.2541
            43  C8y C     3.2372    0.4625
            44  C8y C     3.9124    0.0677
            45  C8x C     4.5995    0.4564
            46  C8y C     4.6031    1.2480
            47  C8x C     3.9194    1.6468
            48  C2a C     1.1858    1.6503
            49  O5x O     1.1858    0.0704
            50  O2a O     5.2858    1.6449
            51  C1a C     5.9694    1.2461
            52  C7a C     3.9089   -0.7197
            53  O7a O     3.2261   -1.1125
            54  C1y C     1.7676   -3.3016
            55  O7x O     5.2697   -3.1125
            56  C7x C     5.2462   -4.7884
            57  N1a N     4.5562   -6.9120
            58  O7x O     6.0624   -4.7860
            59  C1a C    -3.0131   -4.3664
BOND        66
            1     6   7 1
            2     3   4 1
            3     7   8 1
            4     1   9 1
            5     8   9 1
            6     1   2 1
            7     1  10 1
            8     5   4 1
            9     1   5 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    5   6 1
            14   14  13 1 #Down
            15   25  26 2
            16   26  27 1
            17   27  28 2
            18   28  29 1
            19   29  30 2
            20   30  25 1
            21   25  31 1
            22   26  32 1
            23   28  33 1
            24   33  34 1
            25   34  56 1
            26   17  35 1
            27   19  15 1
            28   35  36 1
            29   15  16 2
            30   35  37 1 #Up
            31   16  17 1
            32   17  18 2
            33   18  20 1
            34   38  39 1
            35   39  40 1
            36   40  43 1
            37   42  41 1
            38   41  38 1
            39   19  20 2
            40   20  21 1
            41   14  54 1
            42   54  19 1
            43   42  43 2
            44   43  44 1
            45   44  45 2
            46   45  46 1
            47   46  47 2
            48   47  42 1
            49   38  48 2
            50   39  49 2
            51   46  50 1
            52   14  21 1
            53   50  51 1
            54   21  22 2
            55   44  52 1
            56   22  23 1
            57   52  53 2
            58   52  37 1
            59   23  24 2
            60   24  14 1
            61   36  55 1
            62   55  56 1
            63   54  31 1 #Up
            64   33  57 1 #Down
            65   56  58 2
            66    4  59 1


entry: C11444
name: --- - Acetyl-[pcp]
formula: C2H3OSR
kcf:
ATOM        5
            1   C1a C     3.9792  -12.7292
            2   C5a C     4.7020  -12.3083
            3   O5a O     4.7020  -11.4750
            4   S2a S     5.4206  -12.7292
            5   R   R     6.2445  -12.7143
BOND        4
            1     1   2 1
            2     2   3 2
            3     2   4 1
            4     4   5 1


entry: C11445
name: --- - 4-(1,2-Epoxyethyl)-8,9-epoxy-enediyne
formula: C14H8O2
kcf:
ATOM        16
            1   C1z C     8.6958   -7.2042
            2   C2y C     8.9359   -6.4576
            3   C2x C     8.3041   -5.9958
            4   C2x C     7.6641   -6.4576
            5   C2x C     7.9083   -7.2042
            6   C0  C     9.7251   -6.6912
            7   C0  C    10.4738   -6.9194
            8   C2y C    11.2266   -7.1435
            9   C2x C    11.2295   -7.8379
            10  C0  C    10.5549   -8.0389
            11  C0  C     9.6845   -8.0024
            12  C1y C     8.8924   -8.1180
            13  O2x O     8.0140   -7.9585
            14  C1y C    11.8788   -6.6533
            15  C1x C    12.6247   -6.9739
            16  O2x O    12.6600   -6.1014
BOND        19
            1     7   8 1
            2     3   4 1
            3     8   9 2
            4     4   5 2
            5     9  10 1
            6     5   1 1
            7    10  11 3
            8     1  12 1
            9    11  12 1
            10    1  13 1
            11    2   6 1
            12   12  13 1
            13    1   2 1
            14    8  14 1
            15    6   7 3
            16   14  15 1
            17   14  16 1
            18    2   3 2
            19   15  16 1


entry: C11446
name: --- - 4-Dihydroxyethyl-8,9-epoxy-enediyne
formula: C14H10O3
kcf:
ATOM        17
            1   C2y C     5.4892  -12.3060
            2   C1c C     6.1952  -11.8977
            3   C1b C     6.9056  -12.3060
            4   O1a O     6.1952  -11.0810
            5   O1a O     6.9056  -13.1227
            6   C1z C     2.9458  -12.3668
            7   C2y C     3.1901  -11.6159
            8   C2x C     2.5499  -11.1501
            9   C2x C     1.9100  -11.6159
            10  C2x C     2.1541  -12.3668
            11  C0  C     3.9792  -11.8538
            12  C0  C     4.7321  -12.0778
            13  C2x C     5.4920  -13.0046
            14  C0  C     4.8132  -13.2055
            15  C0  C     3.9386  -13.1649
            16  C1y C     3.1425  -13.2847
            17  O2x O     2.3469  -12.9749
BOND        19
            1     8   9 1
            2     9  10 2
            3    10   6 1
            4     2   3 1
            5     7  11 1
            6     1   2 1
            7    11  12 3
            8    12   1 1
            9     2   4 1 #Up
            10    1  13 2
            11   13  14 1
            12    3   5 1
            13   14  15 3
            14    6   7 1
            15    6  16 1
            16   15  16 1
            17    7   8 2
            18    6  17 1 #Down
            19   16  17 1 #Down


entry: C11447
name: --- - dTDP-4-dimethylamino-4,6-dideoxy-5-C-methyl-L-mannose
formula: C19H33N3O14P2
kcf:
ATOM        38
            1   C1y C     8.0374  -11.7500
            2   N4y N     8.8228  -11.4921
            3   O2x O     7.3926  -11.2783
            4   C1x C     7.7926  -12.5569
            5   C8y C     9.4393  -12.0397
            6   C8x C     8.9911  -10.6893
            7   C1y C     6.7208  -11.7672
            8   C1y C     6.9691  -12.5569
            9   N4x N    10.2283  -11.7810
            10  O5x O     9.2773  -12.8458
            11  C8y C     9.7738  -10.4238
            12  C1b C     5.9388  -11.5163
            13  O1a O     6.4836  -13.2182
            14  C8y C    10.3973  -10.9714
            15  C1a C     9.9318   -9.6177
            16  O2b O     5.3292  -12.0638
            17  O5x O    11.1793  -10.7204
            18  P1b P     4.5092  -12.0638
            19  O2c O     3.6858  -12.0638
            20  O1c O     4.5023  -12.8872
            21  O3b O     4.5023  -11.2439
            22  P1b P     2.8658  -12.0603
            23  O1c O     2.8624  -12.8837
            24  O3b O     2.8624  -11.2404
            25  O2b O     1.9200  -12.0824
            26  C1z C    -0.2125  -12.4917
            27  C1y C    -0.2125  -13.3125
            28  C1y C     0.4995  -13.7208
            29  C1y C     1.2074  -13.3125
            30  C1y C     1.2074  -12.4917
            31  O2x O     0.4995  -12.0792
            32  C1a C    -0.9268  -12.0788
            33  N1c N    -0.9268  -13.7212
            34  C1a C    -1.6373  -13.3132
            35  O1a O     0.5006  -14.5417
            36  C1a C    -0.9199  -12.9889
            37  O1a O     1.9180  -13.7203
            38  C1a C    -0.9274  -14.5462
BOND        40
            1    11  15 1
            2    12  16 1
            3    14  17 2
            4    16  18 1
            5    18  19 1
            6    18  20 1
            7    18  21 2
            8    19  22 1
            9    22  23 1
            10   22  24 2
            11    7   8 1
            12   11  14 1
            13   22  25 1
            14    1   2 1 #Up
            15    1   3 1
            16    1   4 1
            17    2   5 1
            18    2   6 1
            19    3   7 1
            20   26  27 1
            21   27  28 1
            22   28  29 1
            23   29  30 1
            24   30  31 1
            25   31  26 1
            26    4   8 1
            27   26  32 1
            28    5   9 1
            29   27  33 1 #Down
            30    5  10 2
            31   33  34 1
            32    6  11 2
            33    7  12 1 #Up
            34   28  35 1 #Down
            35    8  13 1 #Down
            36   26  36 1
            37    9  14 1
            38   29  37 1 #Down
            39   30  25 1 #Down
            40   33  38 1


entry: C11448
formula: C32H43N8O20P3S
name:
--- 
- 3,4-Dihydro-7-methoxy-2-methylene-3-oxo-2H-1,4-benzoxazine-5- carbonyl-CoA
- Benzoxazolinyl-CoA

kcf:
ATOM        64
            1   N4y N     1.7332   -3.2241
            2   C1y C     1.4145   -4.5651
            3   C8y C     0.3811   -3.2241
            4   C8x C     1.7366   -2.4482
            5   O2x O     0.7730   -4.1085
            6   C1y C     1.1786   -5.2970
            7   C8y C     0.3811   -2.4482
            8   N5x N    -0.2983   -3.6228
            9   N5x N     1.0607   -2.0487
            10  C1y C     0.1418   -4.5547
            11  C1y C     0.3880   -5.2970
            12  O1a O     1.6324   -5.9212
            13  C8y C    -0.2983   -2.0556
            14  C8x C    -0.9633   -3.2241
            15  C1b C    -0.5790   -4.3298
            16  O2b O    -0.0030   -5.8516
            17  N5x N    -0.9633   -2.4482
            18  N1a N    -0.2983   -1.2836
            19  O2b O    -1.6358   -4.8328
            20  P1b P    -0.8246   -5.8447
            21  P1b P    -2.8740   -4.8465
            22  O1c O    -0.7694   -5.1100
            23  O1c O    -1.5840   -5.8620
            24  O3b O    -0.8357   -6.6249
            25  O2c O    -2.8740   -6.4828
            26  O1c O    -2.8671   -4.0629
            27  O3b O    -3.6466   -4.8328
            28  P1b P    -2.8706   -8.0596
            29  O2b O    -2.0628   -8.0424
            30  O1c O    -2.8809   -8.9708
            31  O3b O    -3.6431   -8.0458
            32  C1b C    -1.3971   -7.6574
            33  C1d C    -0.7246   -8.0424
            34  C1c C    -0.0555   -7.6574
            35  C1a C    -0.7349   -8.7322
            36  C1a C    -0.7418   -7.2449
            37  C5a C     0.6171   -8.0424
            38  O1a O    -0.0555   -6.8807
            39  N1b N     1.2820   -7.6574
            40  O5a O     0.6171   -8.8150
            41  C1b C     1.9512   -8.0424
            42  C1b C     2.6237   -7.6574
            43  C5a C     3.2970   -8.0424
            44  N1b N     3.9661   -7.6574
            45  O5a O     3.2970   -8.8150
            46  C1b C     4.6345   -8.0424
            47  C1b C     5.3036   -7.6540
            48  S2a S     5.9727   -8.0424
            49  C5a C     6.6411   -7.6529
            50  O5a O     7.3101   -8.0372
            51  C8y C     6.6404   -6.8792
            52  C8x C     6.6406   -5.3384
            53  C8y C     5.9722   -5.7237
            54  C8x C     5.9728   -6.4975
            55  C8y C     7.3096   -5.7226
            56  C8y C     7.3083   -6.4958
            57  N4x N     7.9759   -6.8815
            58  C8y C     8.6448   -6.4981
            59  C8y C     8.6461   -5.7248
            60  O2x O     7.9785   -5.3392
            61  O5x O     9.3125   -6.8879
            62  C2a C     9.3150   -5.3414
            63  O2a O     5.3032   -5.3395
            64  C1a C     4.6348   -5.7248
BOND        68
            1    13  17 2
            2    13  18 1
            3    15  19 1
            4    16  20 1
            5    19  21 1
            6    20  22 1
            7    20  23 1
            8    20  24 2
            9    21  25 1
            10   21  26 1
            11   21  27 2
            12   25  28 1
            13   28  29 1
            14   28  30 1
            15   28  31 2
            16   29  32 1
            17   32  33 1
            18   33  34 1
            19   33  35 1
            20   33  36 1
            21   34  37 1
            22   34  38 1
            23   37  39 1
            24   37  40 2
            25   39  41 1
            26   41  42 1
            27   42  43 1
            28   43  44 1
            29   43  45 2
            30   44  46 1
            31   46  47 1
            32   47  48 1
            33    7   9 1
            34   10  11 1
            35   14  17 1
            36   48  49 1
            37    2   1 1 #Up
            38   49  50 2
            39    1   3 1
            40   49  51 1
            41    1   4 1
            42    2   5 1
            43    2   6 1
            44   51  56 1
            45   55  52 1
            46   52  53 2
            47   53  54 1
            48   54  51 2
            49    3   7 2
            50    3   8 1
            51    4   9 2
            52    5  10 1
            53    6  11 1
            54    6  12 1 #Down
            55   55  56 2
            56   56  57 1
            57   57  58 1
            58   58  59 1
            59   59  60 1
            60   60  55 1
            61    7  13 1
            62   58  61 2
            63    8  14 2
            64   59  62 2
            65   10  15 1 #Up
            66   53  63 1
            67   11  16 1 #Down
            68   63  64 1


entry: C11449
name: --- - 3-Amino-3-(5-chloro-3,4-dihydroxyphenyl)propanoyl-[pcp]
formula: C9H9ClNO3SR
kcf:
ATOM        16
            1   C8y C     6.5750  -11.7000
            2   C8y C     6.5750  -12.5292
            3   C8y C     5.8588  -12.9500
            4   C8x C     5.1384  -12.5292
            5   C8y C     5.1384  -11.7000
            6   C8x C     5.8588  -11.2916
            7   X   Cl    5.8578  -13.7791
            8   O1a O     7.2934  -11.2913
            9   O1a O     7.2934  -12.9504
            10  C1c C     4.4196  -11.2922
            11  C1b C     3.7012  -11.7010
            12  C5a C     2.9822  -11.2932
            13  S2a S     2.2680  -11.7021
            14  N1a N     4.4189  -10.4631
            15  O5a O     2.9816  -10.4641
            16  R   R     1.5458  -11.2888
BOND        16
            1     1   8 1
            2     2   3 1
            3     2   9 1
            4     3   4 2
            5     5  10 1
            6     4   5 1
            7    10  11 1
            8     5   6 2
            9    11  12 1
            10    6   1 1
            11   12  13 1
            12   10  14 1 #Down
            13    3   7 1
            14   12  15 2
            15    1   2 2
            16   13  16 1


entry: C11450
name: --- - alpha-D-Glucose-1-phosphate
formula: C6H13O9P
kcf:
ATOM        16
            1   C1y C     3.0228   -3.3720
            2   O2x O     2.3010   -2.9579
            3   C1y C     3.0228   -4.1995
            4   O2b O     3.7419   -2.9579
            5   C1y C     1.5784   -3.3720
            6   C1y C     2.3010   -4.6204
            7   O1a O     3.7419   -4.6204
            8   P1b P     4.5694   -2.9544
            9   C1y C     1.5784   -4.1995
            10  C1b C     0.8704   -2.9579
            11  O1a O     2.3010   -5.4478
            12  O1c O     4.5694   -2.1270
            13  O1c O     4.5694   -3.7853
            14  O3b O     5.4003   -2.9544
            15  O1a O     0.8704   -4.6204
            16  O1a O     0.2320   -3.4948
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 1 #Down
            15   10  16 1
            16    6   9 1


entry: C11451
name: --- - dTDP-alpha-D-glucose
formula: C16H26N2O16P2
kcf:
ATOM        36
            1   C1y C     0.0667   -8.1042
            2   C1y C     0.0667   -8.9042
            3   C1y C     0.7662   -9.3083
            4   C1y C     1.4615   -8.9042
            5   C1y C     1.4615   -8.1042
            6   O2x O     0.7662   -7.7000
            7   C1b C    -0.6309   -7.6996
            8   O1a O    -1.3289   -8.0993
            9   O1a O    -0.6309   -9.3087
            10  O1a O     0.7672  -10.1125
            11  O1a O     2.1596   -9.3078
            12  O2b O     2.1638   -7.6422
            13  C1y C     8.3040   -7.3333
            14  N4y N     9.0978   -7.0671
            15  O2x O     7.6551   -6.8533
            16  C1x C     8.0592   -8.1444
            17  C8y C     9.7227   -7.6230
            18  C8x C     9.2703   -6.2560
            19  C1y C     6.9750   -7.3505
            20  C1y C     7.2275   -8.1444
            21  N4x N    10.5199   -7.3643
            22  O5x O     9.5607   -8.4375
            23  C8y C    10.0572   -5.9905
            24  C1b C     6.1888   -7.0913
            25  O1a O     6.7336   -8.8099
            26  C8y C    10.6889   -6.5464
            27  C1a C    10.2193   -5.1760
            28  O2b O     5.5708   -7.6471
            29  O5x O    11.4793   -6.2871
            30  P1b P     4.7426   -7.6471
            31  O2c O     3.9108   -7.6471
            32  O1c O     4.7357   -8.4789
            33  O3b O     4.7357   -6.8189
            34  P1b P     3.0824   -7.6436
            35  O1c O     3.0790   -8.4754
            36  O3b O     3.0790   -6.8154
BOND        38
            1     5   6 1
            2     5  12 1 #Down
            3     6   1 1
            4     1   7 1 #Up
            5     1   2 1
            6     7   8 1
            7     2   3 1
            8     2   9 1 #Down
            9     3   4 1
            10    3  10 1 #Up
            11    4   5 1
            12    4  11 1 #Down
            13   13  14 1 #Up
            14   13  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 1
            18   15  19 1
            19   16  20 1
            20   17  21 1
            21   17  22 2
            22   18  23 2
            23   19  24 1 #Up
            24   20  25 1 #Down
            25   21  26 1
            26   23  27 1
            27   24  28 1
            28   26  29 2
            29   28  30 1
            30   30  31 1
            31   30  32 1
            32   30  33 2
            33   31  34 1
            34   34  35 1
            35   34  36 2
            36   19  20 1
            37   23  26 1
            38   34  12 1


entry: C11452
name: --- - dTDP-4-oxo-beta-L-rhamnose
formula: C16H24N2O15P2
kcf:
ATOM        35
            1   C1y C    15.2457  -19.9140
            2   C5x C    15.2457  -21.2654
            3   C1y C    16.4276  -21.9482
            4   C1y C    17.6021  -21.2654
            5   C1y C    17.6021  -19.9140
            6   O2x O    16.4276  -19.2312
            7   O1a O    18.7814  -21.9472
            8   O2b O    18.7885  -19.1335
            9   C1y C    29.1611  -18.6119
            10  N4y N    30.5020  -18.1620
            11  O2x O    28.0647  -17.8009
            12  C1x C    28.7475  -19.9819
            13  C8y C    31.5575  -19.1013
            14  C8x C    30.7934  -16.7918
            15  C1y C    26.9160  -18.6409
            16  C1y C    27.3424  -19.9819
            17  N4x N    32.9044  -18.6643
            18  O5x O    31.2838  -20.4770
            19  C8y C    32.1226  -16.3433
            20  C1b C    25.5879  -18.2029
            21  O1a O    26.5082  -21.1061
            22  C8y C    33.1899  -17.2824
            23  C1a C    32.3964  -14.9676
            24  O2b O    24.5439  -19.1420
            25  O5x O    34.5250  -16.8444
            26  P1b P    23.1447  -19.1420
            27  O2c O    21.7397  -19.1420
            28  O1c O    23.1330  -20.5470
            29  O3b O    23.1330  -17.7427
            30  P1b P    20.3403  -19.1361
            31  O1c O    20.3345  -20.5411
            32  O3b O    20.3345  -17.7368
            33  C1a C    14.0387  -19.2173
            34  O5x O    14.0387  -21.9621
            35  O1a O    16.4292  -23.3419
BOND        37
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   1 1
            6     9  10 1 #Up
            7     9  11 1
            8     9  12 1
            9    10  13 1
            10   10  14 1
            11   11  15 1
            12   12  16 1
            13   13  17 1
            14   13  18 2
            15   14  19 2
            16   15  20 1 #Up
            17   16  21 1 #Down
            18   17  22 1
            19   19  23 1
            20   20  24 1
            21   22  25 2
            22   24  26 1
            23   26  27 1
            24   26  28 1
            25   26  29 2
            26   27  30 1
            27   30  31 1
            28   30  32 2
            29   15  16 1
            30   19  22 1
            31   30   8 1
            32    4   7 1 #Down
            33    1  33 1 #Down
            34    1   2 1
            35    2  34 2
            36    5   8 1 #Down
            37    3  35 1 #Down


entry: C11453
formula: C5H12O9P2
name:
--- 
- 2-C-Methyl-D-erythritol 2,4-cyclodiphosphate
- 3-Methyl-1,2,3,4-tetrahydroxybutane-1,3-cyclic bisphosphate

kcf:
ATOM        16
            1   C1b C    14.6375  -14.0042
            2   C1z C    15.3417  -13.6000
            3   C1y C    16.0417  -14.0000
            4   C1x C    16.7417  -13.5959
            5   O2x O    17.4459  -13.9959
            6   O1a O    14.6334  -14.8167
            7   O1a O    16.0435  -14.8125
            8   C1a C    14.7625  -13.0209
            9   O2x O    15.9125  -13.0209
            10  P1b P    18.0042  -13.1834
            11  P1b P    16.6167  -12.6084
            12  O2x O    17.4292  -12.6084
            13  O3b O    15.9000  -12.1958
            14  O1c O    17.0292  -11.8958
            15  O3b O    18.5625  -12.5667
            16  O1c O    18.5875  -13.7667
BOND        16
            1     2   8 1 #Up
            2     2   9 1 #Down
            3     4   5 1
            4     5  10 1
            5     2   3 1
            6     9  11 1
            7     1   6 1
            8    11  12 1
            9    12  10 1
            10   11  13 2
            11    1   2 1
            12   11  14 1
            13    3   7 1 #Up
            14   10  15 2
            15    3   4 1
            16   10  16 1


entry: C11455
name: --- - 4,4-Dimethyl-5alpha-cholesta-8,14,24-trien-3beta-ol
formula: C29H46O
kcf:
ATOM        30
            1   C2y C    14.2365  -15.3633
            2   C2y C    14.9384  -15.7635
            3   C1z C    13.5526  -15.7669
            4   C1x C    14.2296  -14.5668
            5   C2y C    15.6085  -15.3426
            6   C1x C    14.9384  -16.5634
            7   C1y C    13.5388  -16.5350
            8   C1x C    12.8508  -15.3701
            9   C1a C    13.5057  -14.9305
            10  C1x C    14.9315  -14.1638
            11  C1z C    15.6189  -14.5599
            12  C2x C    17.0046  -15.3426
            13  C1x C    14.2434  -16.9706
            14  C1z C    12.8576  -16.9775
            15  C1x C    12.1599  -15.7738
            16  C1y C    16.3172  -14.1492
            17  C1a C    15.5664  -13.7227
            18  C1x C    17.0115  -14.5530
            19  C1y C    12.1634  -16.5814
            20  C1a C    12.3996  -17.6780
            21  C1a C    13.1917  -17.7531
            22  C1c C    16.3138  -13.3184
            23  O1a O    11.4401  -16.9982
            24  C1b C    17.0336  -12.8932
            25  C1a C    15.5913  -12.9001
            26  C1b C    17.7561  -13.3073
            27  C2b C    18.4753  -12.8898
            28  C2c C    19.1978  -13.3039
            29  C1a C    19.9169  -12.8829
            30  C1a C    19.2013  -14.1355
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 2
            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: C11456
name: --- - cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol
formula: C9H12O4
kcf:
ATOM        13
            1   C2x C     1.5875   -6.7917
            2   C2x C     1.5875   -7.6208
            3   C2x C     2.3079   -8.0333
            4   C1y C     3.0240   -7.6208
            5   C1y C     3.0240   -6.7917
            6   C2y C     2.3079   -6.3750
            7   O1a O     3.7430   -6.3755
            8   O1a O     3.7430   -8.0328
            9   C1c C     2.3089   -5.5458
            10  C6a C     1.5908   -5.1324
            11  C1a C     3.0281   -5.1342
            12  O6a O     1.5918   -4.3033
            13  O6a O     0.8716   -5.5440
BOND        13
            1     5   7 1 #Up
            2     1   2 1
            3     4   8 1 #Up
            4     2   3 2
            5     6   9 1
            6     3   4 1
            7     9  10 1
            8     4   5 1
            9     9  11 1
            10    5   6 1
            11   10  12 1
            12    6   1 2
            13   10  13 2


entry: C11457
name: --- - 3-(3-Hydroxy-phenyl)-propanoic acid - Dihydro-3-coumaric acid - 3-Hydroxyphenylpropanoate
formula: C9H10O3
kcf:
ATOM        12
            1   C8x C    15.2250  -14.5208
            2   C8x C    15.2250  -15.3500
            3   C8x C    15.9454  -15.7625
            4   C8y C    16.6574  -15.3500
            5   C8x C    16.6574  -14.5208
            6   C8y C    15.9454  -14.1042
            7   C1b C    15.9417  -13.2792
            8   C1b C    16.6542  -12.8667
            9   C6a C    16.6542  -12.0417
            10  O6a O    17.3708  -11.6250
            11  O6a O    15.9394  -11.6254
            12  O1a O    17.3763  -15.7620
BOND        12
            1     6   1 1
            2     6   7 1
            3     1   2 2
            4     7   8 1
            5     2   3 1
            6     8   9 1
            7     3   4 2
            8     9  10 1
            9     4   5 1
            10    9  11 2
            11    5   6 2
            12    4  12 1


entry: C11458
name: --- - Crotono-betaine
formula: C8H16NO
kcf:
ATOM        10
            1   C2b C    14.8792  -14.3042
            2   C2b C    15.5958  -13.8875
            3   C5a C    16.3125  -14.3000
            4   C1b C    17.0292  -13.8833
            5   N1d N    17.7458  -14.2958 #+
            6   C1a C    18.4625  -13.8792
            7   C1a C    17.7476  -15.1250
            8   C1a C    18.4625  -14.7083
            9   O5a O    16.3143  -15.1292
            10  C1a C    14.1600  -13.8884
BOND        9
            1     2   3 1
            2     5   6 1
            3     1   2 2
            4     5   7 1
            5     3   4 1
            6     5   8 1
            7     3   9 2
            8     4   5 1
            9     1  10 1


entry: C11459
name: --- - Butyro-betaine
formula: C8H18NO
kcf:
ATOM        10
            1   C1b C    14.8792  -13.8875
            2   C1b C    15.5958  -13.4708
            3   C5a C    16.3125  -13.8833
            4   C1b C    17.0292  -13.4667
            5   N1d N    17.7458  -13.8792 #+
            6   C1a C    18.4625  -13.4625
            7   C1a C    17.7476  -14.7083
            8   C1a C    18.4625  -14.2917
            9   O5a O    16.3143  -14.7125
            10  C1a C    14.1600  -13.4717
BOND        9
            1     2   3 1
            2     5   6 1
            3     1   2 1
            4     5   7 1
            5     3   4 1
            6     5   8 1
            7     3   9 2
            8     4   5 1
            9     1  10 1


entry: C11460
name: --- - dTDP-4-oxo-5-C-methyl-L-rhamnose - dTDP-4-oxo-6-deoxy-5-C-methyl-L-mannose
formula: C17H26N2O15P2
kcf:
ATOM        36
            1   C1z C     4.8125   -7.4292
            2   C5x C     4.8125   -8.2292
            3   C1y C     5.5121   -8.6334
            4   C1y C     6.2074   -8.2292
            5   C1y C     6.2074   -7.4292
            6   O2x O     5.5121   -7.0250
            7   O1a O     6.9055   -8.6328
            8   O2b O     6.9097   -6.9672
            9   C1y C    13.0499   -6.6584
            10  N4y N    13.8437   -6.3921
            11  O2x O    12.4009   -6.1783
            12  C1x C    12.8051   -7.4694
            13  C8y C    14.4685   -6.9481
            14  C8x C    14.0162   -5.5810
            15  C1y C    11.7209   -6.6756
            16  C1y C    11.9733   -7.4694
            17  N4x N    15.2658   -6.6894
            18  O5x O    14.3065   -7.7625
            19  C8y C    14.8030   -5.3155
            20  C1b C    10.9347   -6.4163
            21  O1a O    11.4795   -8.1349
            22  C8y C    15.4348   -5.8714
            23  C1a C    14.9651   -4.5011
            24  O2b O    10.3167   -6.9722
            25  O5x O    16.2252   -5.6121
            26  P1b P     9.4884   -6.9722
            27  O2c O     8.6567   -6.9722
            28  O1c O     9.4815   -7.8039
            29  O3b O     9.4815   -6.1439
            30  P1b P     7.8283   -6.9687
            31  O1c O     7.8249   -7.8004
            32  O3b O     7.8249   -6.1404
            33  C1a C     4.0521   -7.8084
            34  O5x O     4.0980   -8.6416
            35  O1a O     5.5131   -9.4584
            36  C1a C     4.1352   -6.9775
BOND        38
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   1 1
            6     9  10 1 #Up
            7     9  11 1
            8     9  12 1
            9    10  13 1
            10   10  14 1
            11   11  15 1
            12   12  16 1
            13   13  17 1
            14   13  18 2
            15   14  19 2
            16   15  20 1 #Up
            17   16  21 1 #Down
            18   17  22 1
            19   19  23 1
            20   20  24 1
            21   22  25 2
            22   24  26 1
            23   26  27 1
            24   26  28 1
            25   26  29 2
            26   27  30 1
            27   30  31 1
            28   30  32 2
            29   15  16 1
            30   19  22 1
            31   30   8 1
            32    4   7 1 #Down
            33    1  33 1
            34    1   2 1
            35    2  34 2
            36    5   8 1 #Down
            37    3  35 1 #Down
            38    1  36 1


entry: C11461
name: --- - dTDP-4-amino-4,6-dideoxy-5-C-methyl-L-mannose
formula: C17H29N3O14P2
kcf:
ATOM        36
            1   C1z C     4.8125   -7.4292
            2   C1y C     4.8125   -8.2292
            3   C1y C     5.5120   -8.6333
            4   C1y C     6.2074   -8.2292
            5   C1y C     6.2074   -7.4292
            6   O2x O     5.5120   -7.0250
            7   O1a O     6.9055   -8.6328
            8   O2b O     6.9096   -6.9672
            9   C1y C    13.0499   -6.6583
            10  N4y N    13.8436   -6.3921
            11  O2x O    12.4009   -6.1783
            12  C1x C    12.8051   -7.4694
            13  C8y C    14.4685   -6.9480
            14  C8x C    14.0161   -5.5810
            15  C1y C    11.7208   -6.6755
            16  C1y C    11.9733   -7.4694
            17  N4x N    15.2658   -6.6893
            18  O5x O    14.3065   -7.7625
            19  C8y C    14.8030   -5.3155
            20  C1b C    10.9346   -6.4163
            21  O1a O    11.4794   -8.1349
            22  C8y C    15.4348   -5.8714
            23  C1a C    14.9651   -4.5010
            24  O2b O    10.3167   -6.9721
            25  O5x O    16.2251   -5.6121
            26  P1b P     9.4884   -6.9721
            27  O2c O     8.6566   -6.9721
            28  O1c O     9.4815   -7.8039
            29  O3b O     9.4815   -6.1439
            30  P1b P     7.8283   -6.9686
            31  O1c O     7.8249   -7.8004
            32  O3b O     7.8249   -6.1404
            33  C1a C     4.0813   -7.8001
            34  C1a C     4.1636   -7.0467
            35  O1a O     5.5131   -9.4583
            36  N1a N     4.0980   -8.6416
BOND        38
            1     3   4 1
            2     4   5 1
            3     5   6 1
            4     6   1 1
            5     9  10 1 #Up
            6     9  11 1
            7     9  12 1
            8    10  13 1
            9    10  14 1
            10   11  15 1
            11   12  16 1
            12   13  17 1
            13   13  18 2
            14   14  19 2
            15   15  20 1 #Up
            16   16  21 1 #Down
            17   17  22 1
            18   19  23 1
            19   20  24 1
            20   22  25 2
            21   24  26 1
            22   26  27 1
            23   26  28 1
            24   26  29 2
            25   27  30 1
            26   30  31 1
            27   30  32 2
            28   15  16 1
            29   19  22 1
            30   30   8 1
            31    4   7 1 #Down
            32    1  33 1
            33    1   2 1
            34    1  34 1
            35    5   8 1 #Down
            36    3  35 1 #Down
            37    2   3 1
            38    2  36 1 #Down


entry: C11462
name: --- - 3-Hydroxy-L-tyrosyl-AMP - 3,4-Dihydroxy-L-phenylalanyl-AMP
formula: C19H23N6O10P
kcf:
ATOM        36
            1   O7a O     0.8869   -7.3000
            2   C8y C     5.0930   -7.2966
            3   C8y C     5.0930   -8.1068
            4   C8x C     4.3959   -6.8987
            5   O1a O     5.7970   -6.8987
            6   C8x C     4.3959   -8.5157
            7   O1a O     5.7970   -8.5122
            8   C8y C     3.6919   -7.2966
            9   C8x C     3.6919   -8.1068
            10  C1b C     2.9879   -6.9022
            11  C1c C     2.2914   -7.3000
            12  C7a C     1.5874   -6.9022
            13  N1a N     2.2914   -8.1068
            14  O7a O     1.5874   -5.7488
            15  N4y N     5.8004   -4.0935
            16  C8y C     6.4224   -4.5232
            17  C1y C     5.0543   -4.3376
            18  C8x C     6.0783   -3.2826
            19  C8y C     7.1367   -3.9935
            20  N5x N     6.4975   -5.3478
            21  O2x O     4.3909   -3.8391
            22  C1y C     4.8033   -5.0624
            23  N5x N     6.9203   -3.2861
            24  C8y C     7.8691   -4.3169
            25  C8x C     7.2671   -5.6878
            26  C1y C     3.7525   -4.3031
            27  C1y C     3.9992   -5.0624
            28  O1a O     5.1888   -5.7223
            29  N5x N     7.9615   -5.1831
            30  N1a N     8.5076   -3.8357
            31  C1b C     2.9822   -4.0522
            32  O1a O     3.7421   -5.8285
            33  O2b O     2.3809   -4.5879
            34  P1b P     1.5699   -4.5879
            35  O1c O     0.7625   -4.5879
            36  O3b O     1.5665   -3.7805
BOND        39
            1     6   9 1
            2     8  10 1
            3    10  11 1
            4    11  12 1
            5    11  13 1 #Down
            6    12   1 2
            7    12  14 1
            8     8   9 2
            9     2   3 1
            10    2   4 2
            11    2   5 1
            12    3   6 2
            13    3   7 1
            14    4   8 1
            15   15  16 1
            16   17  15 1 #Up
            17   15  18 1
            18   16  19 2
            19   16  20 1
            20   17  21 1
            21   17  22 1
            22   18  23 2
            23   19  24 1
            24   20  25 2
            25   21  26 1
            26   22  27 1
            27   22  28 1 #Down
            28   24  29 2
            29   24  30 1
            30   26  31 1 #Up
            31   27  32 1 #Down
            32   31  33 1
            33   33  34 1
            34   34  14 1
            35   34  35 1
            36   34  36 2
            37   19  23 1
            38   25  29 1
            39   26  27 1


entry: C11463
name: --- - 3,4-Dihydroxy-L-phenylalanyl-[pcp]
formula: C9H10NO3SR
kcf:
ATOM        15
            1   C8y C     8.9355   -2.0233
            2   C8y C     8.9355   -2.8543
            3   C8x C     8.2217   -1.6129
            4   O1a O     9.6561   -1.6129
            5   C8x C     8.2217   -3.2716
            6   O1a O     9.6561   -3.2681
            7   C8y C     7.4969   -2.0233
            8   C8x C     7.4969   -2.8543
            9   C1b C     6.7762   -1.6164
            10  C1c C     6.0589   -2.0267
            11  C5a C     5.3382   -1.6164
            12  N1a N     6.0589   -2.8543
            13  O5a O     5.3382   -0.7922
            14  S2a S     4.6253   -2.0359
            15  R   R     3.9051   -1.6221
BOND        15
            1     1   3 2
            2     1   4 1
            3     2   5 2
            4     2   6 1
            5     3   7 1
            6     5   8 1
            7     7   9 1
            8     9  10 1
            9    10  11 1
            10   10  12 1 #Down
            11   11  13 2
            12    7   8 2
            13   11  14 1
            14    1   2 1
            15   14  15 1


entry: C11464
name: --- - 5-Chloro-3,4-dihydroxy-L-phenylalanyl-[pcp]
formula: C9H9ClNO3SR
kcf:
ATOM        16
            1   C8y C    11.6605   -6.9941
            2   C8y C    11.6605   -7.8251
            3   C8x C    10.9467   -6.5837
            4   O1a O    12.3811   -6.5837
            5   C8y C    10.9467   -8.2424
            6   O1a O    12.3811   -8.2389
            7   C8y C    10.2219   -6.9941
            8   C8x C    10.2219   -7.8251
            9   C1b C     9.5012   -6.5872
            10  C1c C     8.7839   -6.9975
            11  C5a C     8.0632   -6.5872
            12  N1a N     8.7839   -7.8251
            13  O5a O     8.0632   -5.7630
            14  S2a S     7.3503   -7.0067
            15  R   R     6.6301   -6.5929
            16  X   Cl   10.9495   -9.0674
BOND        16
            1     1   4 1
            2     2   5 2
            3     2   6 1
            4     3   7 1
            5     5   8 1
            6     7   9 1
            7     9  10 1
            8    10  11 1
            9    10  12 1 #Down
            10   11  13 2
            11    7   8 2
            12   11  14 1
            13    1   2 1
            14   14  15 1
            15    1   3 2
            16    5  16 1


entry: C11465
name: --- - 3,5-Dihydroxyanthranilate - 3,5-Dihydroxyanthranilic acid
formula: C7H7NO4
kcf:
ATOM        12
            1   C8y C     1.3347   -2.7267
            2   C8x C     0.6243   -3.1461
            3   C8y C     0.6331   -3.9725
            4   C8x C     1.3502   -4.3760
            5   C8y C     2.0607   -3.9567
            6   C8y C     2.0540   -3.1338
            7   C6a C     1.3272   -1.9018
            8   O6a O     2.0379   -1.4828
            9   O6a O     0.6090   -1.4958
            10  N1a N     2.7650   -2.7154
            11  O1a O     2.7788   -4.3628
            12  O1a O    -0.0769   -4.3928
BOND        12
            1     6   1 1
            2     1   7 1
            3     1   2 2
            4     7   8 1
            5     2   3 1
            6     7   9 2
            7     3   4 2
            8     6  10 1
            9     4   5 1
            10    5  11 1
            11    5   6 2
            12    3  12 1


entry: C11466
name: --- - 5-Methoxy-3-hydroxyanthranilate - 5-Methoxy-3-hydroxyanthranilic acid
formula: C8H9NO4
kcf:
ATOM        13
            1   C8y C    10.4972   -6.7892
            2   C8x C     9.7868   -7.2086
            3   C8y C     9.7956   -8.0350
            4   C8x C    10.5127   -8.4385
            5   C8y C    11.2232   -8.0192
            6   C8y C    11.2165   -7.1963
            7   C6a C    10.4897   -5.9643
            8   O6a O    11.2004   -5.5453
            9   O6a O     9.7715   -5.5583
            10  N1a N    11.9275   -6.7779
            11  O1a O    11.9413   -8.4253
            12  O2a O     9.0856   -8.4553
            13  C1a C     8.3667   -8.0506
BOND        13
            1     1   7 1
            2     1   2 2
            3     7   8 1
            4     2   3 1
            5     7   9 2
            6     3   4 2
            7     6  10 1
            8     4   5 1
            9     5  11 1
            10    5   6 2
            11    3  12 1
            12    6   1 1
            13   12  13 1


entry: C11467
name: --- - N-Pyruvoyl-5-methoxy-3-hydroxyanthranilate - N-Pyruvoyl-5-methoxy-3-hydroxyanthranilic acid
formula: C11H11NO6
kcf:
ATOM        18
            1   C5a C     9.5398   -6.6719
            2   O5a O    10.3043   -6.2260
            3   C8y C     7.3847   -5.4517
            4   C8x C     6.6743   -5.8711
            5   C8y C     6.6831   -6.6975
            6   C8x C     7.4002   -7.1010
            7   C8y C     8.1107   -6.6817
            8   C8y C     8.1040   -5.8588
            9   C6a C     7.3772   -4.6268
            10  O6a O     8.0879   -4.2078
            11  O6a O     6.6590   -4.2208
            12  N1b N     8.8150   -5.4404
            13  O1a O     8.8288   -7.0878
            14  O2a O     5.9731   -7.1178
            15  C1a C     5.2542   -6.7131
            16  C5a C     9.5329   -5.8469
            17  O5a O    10.2439   -5.4284
            18  C1a C    10.2577   -7.0784
BOND        18
            1     1   2 2
            2     9  10 1
            3     3   4 2
            4     9  11 2
            5     4   5 1
            6     8  12 1
            7     5   6 2
            8     7  13 1
            9     6   7 1
            10    5  14 1
            11    7   8 2
            12   14  15 1
            13    8   3 1
            14   12  16 1
            15   16   1 1
            16   16  17 2
            17    3   9 1
            18    1  18 1


entry: C11468
formula: C11H9NO5
name:
--- 
- 3,4-Dihydro-7-methoxy-2-methylene-3-oxo-2H-1,4-benzoxazine-5- carboxylic acid
- Benzoxazolinate

kcf:
ATOM        17
            1   C8y C     0.9889   -3.9101
            2   C8x C     0.2743   -4.3294
            3   C8y C     0.2831   -5.1600
            4   C8x C     1.0044   -5.5677
            5   C6a C     0.9814   -3.0809
            6   O6a O     1.6921   -2.6578
            7   O6a O     0.2590   -2.6708
            8   O2a O    -0.4310   -5.5844
            9   C1a C    -1.1541   -5.1756
            10  C8y C     1.7082   -4.3172
            11  C8y C     1.7123   -5.1414
            12  O2x O     2.4287   -5.5521
            13  C8y C     3.1411   -5.1344
            14  C8y C     3.1370   -4.3101
            15  N4x N     2.4205   -3.9036
            16  O5x O     3.8536   -3.8940
            17  C2a C     3.8618   -5.5475
BOND        18
            1     3   8 1
            2     4  11 1
            3     8   9 1
            4    10   1 1
            5     1   5 1
            6     1   2 2
            7     5   6 1
            8     2   3 1
            9    10  11 2
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13   14  15 1
            14   15  10 1
            15    5   7 2
            16   14  16 2
            17    3   4 2
            18   13  17 2


entry: C11469
name: --- - Calicheamicin gamma(1)I - Calichemicin gamma1
formula: C55H74IN3O21S4
kcf:
ATOM        84
            1   N1b N    12.8233  -10.0145
            2   C7a C    13.3920   -9.6395
            3   O7a O    14.0397  -10.0145
            4   C2y C    11.8672  -10.1811
            5   C1b C     8.7458  -10.6994
            6   C2b C     9.3935  -10.3243
            7   S3a S     8.1021  -10.3243
            8   C1z C    10.8904   -9.9144
            9   C1x C    11.3466   -9.4686
            10  C5x C    12.0569   -9.4686
            11  C2y C    10.1385  -10.2895
            12  C2y C    11.1171  -10.6677
            13  O5x O    12.6159   -8.9713
            14  O1a O    10.1373   -9.5020
            15  C0  C    12.0552  -10.4788
            16  C1y C    10.6266  -11.1592
            17  C0  C    11.3484  -11.3872
            18  C0  C    12.0159  -11.6486
            19  C2x C    12.7710  -11.8724
            20  C2x C    13.0073  -11.3483
            21  C0  C    12.5146  -10.8164
            22  S3a S     7.4584  -10.6994
            23  S3a S     6.8148  -10.3243
            24  C1a C     6.1712  -10.6994
            25  O2a O    10.6164  -12.0530
            26  C1b C     5.7526  -14.4965
            27  N1b N     6.4046  -14.1174
            28  C1a C     5.0965  -14.1174
            29  C1y C     8.3385  -11.9498
            30  C1y C     7.4241  -11.8290
            31  C1y C     7.9179  -12.5956
            32  C1y C     8.9171  -12.2171
            33  C1y C     9.7945  -12.4832
            34  O2x O     9.0638  -11.6377
            35  C1a C     7.9974  -11.3346
            36  N1b N     6.7152  -12.1207
            37  C1y C     3.7180  -11.5551
            38  C1y C     2.8035  -11.4385
            39  C1y C     3.2974  -12.2051
            40  C1x C     4.2924  -11.8224
            41  C1y C     5.1698  -12.0927
            42  O2x O     4.4433  -11.2472
            43  C1a C     3.3727  -10.9441
            44  S2a S     2.0696  -11.8177
            45  O1a O     3.3263  -13.0302
            46  O2a O     5.9370  -11.7480
            47  O2x O    -2.2167  -14.0417
            48  C1y C    -2.9103  -13.7375
            49  C1y C    -3.5748  -14.5000
            50  C1y C    -2.7851  -14.3500
            51  C1y C    -1.8160  -14.6942
            52  C1y C    -1.2608  -13.8162
            53  C1a C    -3.6687  -13.9187
            54  O1a O    -4.3868  -14.3706
            55  O2a O    -3.1064  -15.1082
            56  C1a C    -3.8504  -15.4372
            57  O1a O    -1.8015  -15.5199
            58  O2a O    -1.2570  -12.9699
            59  C8y C    -0.5584  -11.7542
            60  C8y C    -0.5584  -12.5001
            61  C8y C     0.0870  -12.8750
            62  C8y C     0.7241  -12.5001
            63  C8y C     0.7241  -11.7542
            64  C8y C     0.0870  -11.3834
            65  C1a C     0.0838  -10.6417
            66  C5a C     1.3721  -11.3839
            67  O2a O     1.3721  -12.8745
            68  O2a O     0.0838  -13.6209
            69  X   I    -1.2059  -11.3830
            70  O5a O     1.3728  -10.6422
            71  C1a C     2.0071  -12.5073
            72  O2a O     9.4631  -13.0467
            73  O2x O     8.4750  -14.0583
            74  C1x C     7.7814  -13.7583
            75  C1y C     7.1169  -14.5166
            76  C1y C     7.9066  -14.3667
            77  C1x C     8.8757  -14.7108
            78  C1y C     9.4309  -13.8328
            79  O2a O     7.5977  -15.0957
            80  C1a C     6.8454  -15.4288
            81  O1a O     7.3654  -12.5130
            82  O7a O    13.3681   -8.8148
            83  C1a C    14.6842   -9.6410
            84  C1a C     0.7199  -13.9924
BOND        90
            1    40  41 1
            2    10   4 1
            3    41  42 1
            4    18  19 1
            5    37  43 1
            6     5   6 1
            7    38  44 1
            8    19  20 2
            9    39  45 1
            10    7  22 1
            11   41  46 1
            12   22  23 1
            13   47  52 1
            14   15  21 3
            15   47  48 1
            16   23  24 1
            17   48  49 1
            18   49  50 1
            19   16  25 1 #Down
            20   50  51 1
            21    8  11 1
            22   51  52 1
            23   48  53 1
            24   20  21 1
            25   49  54 1
            26   11   6 2
            27   50  55 1
            28   26  27 1
            29   55  56 1
            30   11  12 1
            31   51  57 1
            32   26  28 1
            33   52  58 1
            34    1   2 1
            35   29  34 1
            36    4  12 2
            37   29  30 1
            38    5   7 1
            39   30  31 1
            40   10  13 2
            41   31  32 1
            42    4   1 1
            43   32  33 1
            44    8  14 1 #Down
            45   33  34 1
            46    8  15 1
            47   29  35 1
            48   59  60 2
            49   60  61 1
            50   61  62 2
            51   62  63 1
            52   63  64 2
            53   64  59 1
            54   64  65 1
            55   63  66 1
            56   62  67 1
            57   61  68 1
            58   60  58 1
            59   59  69 1
            60   66  44 1
            61   66  70 2
            62   67  71 1
            63   46  36 1
            64   33  25 1
            65   32  72 1
            66    8   9 1
            67   73  78 1
            68   30  36 1
            69   73  74 1
            70   12  16 1
            71   74  75 1
            72   37  42 1
            73   75  76 1
            74    2   3 1
            75   76  77 1
            76   37  38 1
            77   77  78 1
            78   16  17 1
            79   76  79 1
            80   38  39 1
            81   79  80 1
            82   78  72 1
            83   75  27 1
            84    9  10 1
            85   31  81 1
            86    2  82 2
            87   39  40 1
            88    3  83 1
            89   17  18 3
            90   68  84 1


entry: C11471
name: --- - Dynemicin A
formula: C30H19NO9
kcf:
ATOM        40
            1   O1a O     1.3173  -11.8568
            2   C8x C     0.6208  -13.0583
            3   C8x C     0.6208  -13.8583
            4   C8y C     1.3162  -14.2541
            5   C8y C     1.3162  -12.6583
            6   C8y C     2.0073  -13.0583
            7   C8y C     2.0038  -13.8583
            8   C5x C     2.6915  -14.2572
            9   C5x C     2.6986  -12.6614
            10  C8y C     3.3905  -13.0603
            11  C8y C     3.3830  -13.8622
            12  C8y C     4.0711  -14.2635
            13  C8x C     4.7624  -13.8710
            14  O5x O     2.7021  -11.8572
            15  O5x O     2.6899  -15.0571
            16  O1a O     1.3182  -15.0541
            17  O1a O     4.0636  -15.0634
            18  C8y C     4.0860  -12.6678
            19  C8y C     4.7661  -13.0747
            20  C1y C     4.7911  -11.4872
            21  N1x N     4.0964  -11.8719
            22  C1y C     6.1392  -13.0910
            23  C2y C     6.8288  -12.7056
            24  C2y C     6.8459  -11.9165
            25  C1y C     6.1650  -11.5087
            26  C1z C     5.4583  -12.6832
            27  C1z C     5.4687  -11.8945
            28  O2x O     4.7677  -12.2862
            29  C1a C     6.3575  -10.7321
            30  C6a C     7.5354  -11.5310
            31  O6a O     8.2163  -11.9389
            32  O6a O     7.5484  -10.7377
            33  O2a O     7.5096  -13.1134
            34  C1a C     8.2034  -12.7321
            35  C0  C     4.8023  -10.6933
            36  C0  C     4.7958   -9.8958
            37  C2x C     4.7917   -9.0958
            38  C0  C     5.8625  -10.9875
            39  C0  C     5.7292  -10.2000
            40  C2x C     5.6125   -9.4166
BOND        46
            1     6   7 2
            2    18  19 2
            3    19  26 1
            4    27  20 1
            5    20  21 1
            6    21  18 1
            7     7   8 1
            8     8  11 1
            9    10   9 1
            10    9   6 1
            11   26  22 1
            12   22  23 1
            13   23  24 2
            14   24  25 1
            15   25  27 1
            16   10  11 2
            17   11  12 1
            18   12  13 2
            19   26  27 1
            20   26  28 1 #Down
            21   27  28 1 #Down
            22   13  19 1
            23   25  29 1 #Up
            24   18  10 1
            25   24  30 1
            26    9  14 2
            27   30  31 1
            28    8  15 2
            29   30  32 2
            30    4  16 1
            31   23  33 1
            32   12  17 1
            33   33  34 1
            34    5   1 1
            35    2   3 1
            36   20  35 1
            37    3   4 2
            38   35  36 3
            39    4   7 1
            40   36  37 1
            41   22  38 1
            42    6   5 1
            43   38  39 3
            44    5   2 2
            45   39  40 1
            46   37  40 2


entry: C11472
name: --- - D-glycero-D-manno-Heptose 1,7-bisphosphate
formula: C7H16O13P2
kcf:
ATOM        22
            1   O2b O     2.5629   -1.0281
            2   P1b P     3.2629   -0.5936
            3   O1c O     3.9663   -0.1591
            4   O1c O     3.6939   -1.2970
            5   O3b O     2.8249    0.1064
            6   C1y C     2.3043   -2.2247
            7   O2x O     3.0009   -1.7799
            8   C1y C     2.3388   -3.0488
            9   C1c C     1.5698   -1.8385
            10  C1y C     3.7388   -2.1626
            11  C1y C     3.0664   -3.4350
            12  O1a O     1.6388   -3.4902
            13  C1b C     1.7388   -1.0281
            14  O1a O     0.8733   -2.2833
            15  C1y C     3.7664   -2.9902
            16  O2b O     4.4422   -1.7178
            17  O1a O     3.1009   -4.2592
            18  O1a O     4.5009   -3.3764
            19  P1b P     5.1285   -1.2695
            20  O1c O     5.8216   -0.8212
            21  O1c O     5.5767   -1.9626
            22  O3b O     4.6767   -0.5798
BOND        22
            1     2   3 1
            2     2   4 1
            3     2   5 2
            4     1   2 1
            5     6   7 1
            6     6   8 1
            7     6   9 1 #Up
            8     7  10 1
            9     8  11 1
            10    8  12 1 #Down
            11    9  13 1
            12    9  14 1 #Down
            13   10  15 1
            14   10  16 1
            15   11  17 1 #Up
            16   13   1 1
            17   15  18 1 #Up
            18   16  19 1
            19   19  20 1
            20   19  21 1
            21   19  22 2
            22   11  15 1


entry: C11473
name: --- - Evisect - Thiocyclam
formula: C5H11NS3
kcf:
ATOM        9
            1   C1y C     1.0958   -4.3042
            2   C1x C     1.0958   -5.1333
            3   S3x S     1.8162   -5.5458
            4   S3x S     2.5324   -5.1333
            5   S3x S     2.5324   -4.3042
            6   C1x C     1.8162   -3.8875
            7   N1c N     0.3774   -3.8871
            8   C1a C     0.3778   -3.0580
            9   C1a C    -0.3414   -4.3034
BOND        9
            1     3   4 1
            2     4   5 1
            3     5   6 1
            4     6   1 1
            5     1   7 1
            6     1   2 1
            7     7   8 1
            8     2   3 1
            9     7   9 1


entry: C11474
name: --- - Nereistoxin
formula: C5H11NS2
kcf:
ATOM        8
            1   S3x S     6.1298  -12.6577
            2   S3x S     6.1712  -11.8336
            3   C1x C     5.3975  -11.5402
            4   C1y C     4.8799  -12.1858
            5   C1x C     5.3339  -12.8748
            6   N1c N     4.0558  -12.1475
            7   C1a C     3.6770  -11.4145
            8   C1a C     3.6105  -12.8420
BOND        8
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   1 1
            5     4   6 1
            6     1   2 1
            7     6   7 1
            8     6   8 1


entry: C11476
name: --- - L-Arabinose
formula: C5H10O5
kcf:
ATOM        10
            1   C4a C     3.5208   -3.6083
            2   O4a O     4.2353   -3.1958
            3   C1c C     3.5167   -4.4333
            4   C1c C     3.5125   -5.2583
            5   C1c C     3.5083   -6.0833
            6   C1b C     3.5042   -6.9083
            7   O1a O     4.2165   -7.3244
            8   O1a O     4.3417   -4.4333
            9   O1a O     2.6875   -5.2583
            10  O1a O     2.6833   -6.0833
BOND        9
            1     4   5 1
            2     1   2 2
            3     5   6 1
            4     1   3 1
            5     6   7 1
            6     3   8 1
            7     3   4 1
            8     4   9 1
            9     5  10 1


entry: C11480
name: --- - 2-Methyl-6-oxohepta-2,4-dienal
formula: C8H12O2
kcf:
ATOM        10
            1   C1a C     0.6250   -5.8417
            2   C5a C     1.3417   -6.2542
            3   C2b C     2.0583   -5.8375
            4   C2b C     2.7750   -6.2500
            5   C2b C     3.4875   -5.8333
            6   C2c C     4.2042   -6.2458
            7   C1b C     4.9208   -5.8292
            8   O5a O     1.3435   -7.0833
            9   O1a O     5.6400   -6.2450
            10  C1a C     4.2060   -7.0750
BOND        9
            1     2   3 1
            2     5   6 2
            3     1   2 1
            4     6   7 1
            5     3   4 2
            6     2   8 2
            7     7   9 1
            8     4   5 1
            9     6  10 1


entry: C11481
name: --- - HSO3- - Hydrogen sulfite - Sulfite (HSO3)- - Bisulfite
formula: HSO3
kcf:
ATOM        4
            1   S4a S    27.0009  -18.8482
            2   O3c O    26.9937  -17.4482
            3   O0  O    25.6009  -18.8482 #-
            4   O1d O    28.4009  -18.8482
BOND        3
            1     1   2 2
            2     1   4 1
            3     1   3 1


entry: C11482
name: --- - Holo-Lys2
formula: HSR
kcf:
ATOM        2
            1   S1a S     1.3458   -4.6333
            2   R   R     2.1708   -4.6333
BOND        1
            1     1   2 1


entry: C11483
name: --- - MEGA
formula: C19H23N3O2
kcf:
ATOM        24
            1   C8y C     1.8292   -3.5376
            2   C8y C     1.8333   -2.7084
            3   C8x C     1.1168   -2.2881
            4   C8x C     0.3961   -2.7012
            5   C8x C     0.3919   -3.5304
            6   C8y C     1.1084   -3.9465
            7   C8y C     5.4083   -4.7709
            8   C8x C     5.4083   -3.9417
            9   C8x C     4.6880   -3.5292
            10  C8y C     3.9718   -3.9417
            11  C8x C     3.9718   -4.7709
            12  C8x C     4.6880   -5.1876
            13  C5a C     3.2625   -3.5334
            14  N1b N     2.5458   -3.9459
            15  C1a C     1.1043   -4.7756
            16  C1a C     2.5540   -2.2953
            17  O5a O     3.2615   -2.7042
            18  N1b N     6.1250   -5.1876
            19  C5a C     6.8417   -4.7751
            20  C1b C     7.5583   -5.1917
            21  N1b N     8.2750   -4.7792
            22  C1b C     8.9875   -5.1959
            23  C1a C     9.7042   -4.7834
            24  O5a O     6.8435   -3.9459
BOND        25
            1    10  13 1
            2    13  14 1
            3    14   1 1
            4     1   2 2
            5     6  15 1
            6     2   3 1
            7     2  16 1
            8     3   4 2
            9    13  17 2
            10    4   5 1
            11    7  18 1
            12    5   6 2
            13   18  19 1
            14    7   8 2
            15   19  20 1
            16    8   9 1
            17   20  21 1
            18    9  10 2
            19   21  22 1
            20   10  11 1
            21   22  23 1
            22   11  12 2
            23   19  24 2
            24   12   7 1
            25    6   1 1


entry: C11484
name: --- - GA
formula: C17H19N3O2
kcf:
ATOM        22
            1   C8y C     1.8417  -11.8793
            2   C8y C     1.8458  -11.0501
            3   C8x C     1.1293  -10.6298
            4   C8x C     0.4086  -11.0429
            5   C8x C     0.4044  -11.8721
            6   C8y C     1.1209  -12.2882
            7   C8y C     5.4208  -13.1126
            8   C8x C     5.4208  -12.2834
            9   C8x C     4.7005  -11.8709
            10  C8y C     3.9843  -12.2834
            11  C8x C     3.9843  -13.1126
            12  C8x C     4.7005  -13.5293
            13  C5a C     3.2750  -11.8751
            14  N1b N     2.5583  -12.2876
            15  C1a C     1.1168  -13.1173
            16  C1a C     2.5665  -10.6370
            17  O5a O     3.2740  -11.0459
            18  N1b N     6.1375  -13.5293
            19  C5a C     6.8542  -13.1168
            20  C1b C     7.5708  -13.5334
            21  N1a N     8.2875  -13.1209
            22  O5a O     6.8560  -12.2876
BOND        23
            1    10  13 1
            2    13  14 1
            3    14   1 1
            4     1   2 2
            5     6  15 1
            6     2   3 1
            7     2  16 1
            8     3   4 2
            9    13  17 2
            10    4   5 1
            11    7  18 1
            12    5   6 2
            13   18  19 1
            14    7   8 2
            15   19  20 1
            16    8   9 1
            17   20  21 1
            18    9  10 2
            19   10  11 1
            20   11  12 2
            21   19  22 2
            22   12   7 1
            23    6   1 1


entry: C11485
name: --- - LY201116 - Ameltolide
formula: C15H16N2O
kcf:
ATOM        18
            1   C8y C     2.5584  -11.8793
            2   C8y C     2.5625  -11.0501
            3   C8x C     1.8460  -10.6298
            4   C8x C     1.1253  -11.0429
            5   C8x C     1.1211  -11.8721
            6   C8y C     1.8376  -12.2882
            7   C8y C     6.1375  -13.1126
            8   C8x C     6.1375  -12.2834
            9   C8x C     5.4172  -11.8709
            10  C8y C     4.7010  -12.2834
            11  C8x C     4.7010  -13.1126
            12  C8x C     5.4172  -13.5293
            13  C5a C     3.9917  -11.8751
            14  N1b N     3.2750  -12.2876
            15  C1a C     1.8335  -13.1173
            16  C1a C     3.2832  -10.6370
            17  O5a O     3.9907  -11.0459
            18  N1a N     6.8542  -13.5293
BOND        19
            1    10  13 1
            2    13  14 1
            3    14   1 1
            4     1   2 2
            5     6  15 1
            6     2   3 1
            7     2  16 1
            8     3   4 2
            9    13  17 2
            10    4   5 1
            11    7  18 1
            12    5   6 2
            13    7   8 2
            14    8   9 1
            15    9  10 2
            16   10  11 1
            17   11  12 2
            18   12   7 1
            19    6   1 1


entry: C11486
name: --- - NAC
formula: C17H18N2O2
kcf:
ATOM        21
            1   C8y C     0.5500   -7.1835
            2   C8y C     0.5541   -6.3543
            3   C8x C    -0.1624   -5.9340
            4   C8x C    -0.8831   -6.3471
            5   C8x C    -0.8873   -7.1763
            6   C8y C    -0.1708   -7.5924
            7   C8y C     4.1291   -8.4168
            8   C8x C     4.1291   -7.5876
            9   C8x C     3.4088   -7.1751
            10  C8y C     2.6926   -7.5876
            11  C8x C     2.6926   -8.4168
            12  C8x C     3.4088   -8.8335
            13  C5a C     1.9833   -7.1793
            14  N1b N     1.2666   -7.5918
            15  C1a C    -0.1749   -8.4215
            16  C1a C     1.2748   -5.9412
            17  O5a O     1.9823   -6.3501
            18  N1b N     4.8458   -8.8335
            19  C5a C     5.5625   -8.4210
            20  C1a C     6.2791   -8.8376
            21  O5a O     5.5643   -7.5918
BOND        22
            1    10  13 1
            2    13  14 1
            3    14   1 1
            4     1   2 2
            5     6  15 1
            6     2   3 1
            7     2  16 1
            8     3   4 2
            9    13  17 2
            10    4   5 1
            11    7  18 1
            12    5   6 2
            13   18  19 1
            14    7   8 2
            15   19  20 1
            16    8   9 1
            17    9  10 2
            18   10  11 1
            19   11  12 2
            20   19  21 2
            21   12   7 1
            22    6   1 1


entry: C11487
name: --- - EPA - N-Ethylphenylacetamide
formula: C10H13NO
kcf:
ATOM        12
            1   C8x C     3.2792  -13.0751
            2   C8x C     3.2792  -13.9042
            3   C8x C     3.9995  -14.3209
            4   C8x C     4.7115  -13.9042
            5   C8y C     4.7115  -13.0751
            6   C8x C     3.9995  -12.6626
            7   C1b C     5.4250  -12.6626
            8   C5a C     6.1417  -13.0709
            9   N1b N     6.8583  -12.6584
            10  C1b C     7.5750  -13.0667
            11  C1a C     8.2917  -12.6542
            12  O5a O     6.1435  -13.9001
BOND        12
            1     5   7 1
            2     1   2 2
            3     7   8 1
            4     2   3 1
            5     8   9 1
            6     3   4 2
            7     9  10 1
            8     4   5 1
            9    10  11 1
            10    5   6 2
            11    6   1 1
            12    8  12 2


entry: C11488
name: --- - HMMF - N-Hydroxymethyl-N-methylformamide
formula: C3H7NO2
kcf:
ATOM        6
            1   N1c N     5.3988  -11.9791
            2   C4a C     6.1047  -12.3806
            3   C1a C     4.7005  -12.3806
            4   O4a O     6.1047  -13.1948
            5   C1b C     5.3968  -11.1207
            6   O1a O     4.6563  -10.6975
BOND        5
            1     1   3 1
            2     2   4 2
            3     1   5 1
            4     1   2 1
            5     5   6 1


entry: C11489
name: --- - NMF - N-Methylformamide
formula: C2H5NO
kcf:
ATOM        4
            1   N1b N     4.7238  -11.9333
            2   C4a C     5.4422  -12.3389
            3   O4a O     5.4422  -13.1656
            4   C1a C     4.0109  -12.3485
BOND        3
            1     1   2 1
            2     2   3 2
            3     1   4 1


entry: C11490
name: --- - AMCC - N-Acetyl-S-(N-methylcarbamoyl)cysteine
formula: C7H12N2O4S
kcf:
ATOM        14
            1   N1b N     6.8613  -10.6874
            2   C5a C     7.5797  -11.0931
            3   O5a O     7.5797  -11.9198
            4   C1a C     8.2940  -10.6802
            5   C1c C     6.1526  -11.1068
            6   C6a C     5.4342  -10.6970
            7   O6a O     4.7213  -11.1164
            8   O6a O     5.4287   -9.8720
            9   C1b C     6.1581  -11.9318
            10  S2a S     5.4453  -12.3470
            11  C5a C     5.4508  -13.1720
            12  O5a O     4.7421  -13.5914
            13  N1b N     6.1692  -13.5818
            14  C1a C     6.1747  -14.4068
BOND        13
            1     2   4 1
            2     6   8 2
            3     1   2 1
            4     5   9 1 #Up
            5     1   5 1
            6     9  10 1
            7     2   3 2
            8    10  11 1
            9     5   6 1
            10   11  12 2
            11   11  13 1
            12    6   7 1
            13   13  14 1


entry: C11491
name: --- - NOP - 2-(2-Naphthalenyloxy)propanoic acid - 2-(2-Naphthoxy)propionic acid
formula: C13H12O3
kcf:
ATOM        16
            1   C8x C     2.1750  -13.1500
            2   C8x C     2.1750  -13.9791
            3   C8x C     2.8953  -14.3958
            4   C8x C     2.8953  -12.7375
            5   C8y C     3.6073  -13.1500
            6   C8y C     3.6038  -13.9791
            7   C8x C     4.3207  -14.3988
            8   C8x C     5.0411  -13.9852
            9   C8y C     5.0446  -13.1561
            10  C8x C     4.3277  -12.7405
            11  O2a O     5.7583  -12.7458
            12  C1c C     6.4750  -13.1583
            13  C6a C     6.4732  -13.9875
            14  C1a C     7.1943  -12.7470
            15  O6a O     5.7536  -14.4026
            16  O6a O     7.1909  -14.4057
BOND        17
            1     5   6 1
            2     6   7 1
            3     7   8 2
            4     8   9 1
            5     9  10 2
            6    10   5 1
            7     9  11 1
            8     1   2 2
            9    11  12 1
            10    2   3 1
            11   12  13 1
            12    3   6 2
            13   12  14 1
            14    5   4 2
            15   13  15 2
            16    4   1 1
            17   13  16 1


entry: C11492
name: --- - NOPM - 2-(2-Naphthoxy)propionic acid methyl ester
formula: C14H14O3
kcf:
ATOM        17
            1   C8x C     2.5542  -11.6750
            2   C8x C     2.5542  -12.5041
            3   C8x C     3.2745  -12.9208
            4   C8x C     3.2745  -11.2625
            5   C8y C     3.9865  -11.6750
            6   C8y C     3.9830  -12.5041
            7   C8x C     4.6999  -12.9238
            8   C8x C     5.4203  -12.5102
            9   C8y C     5.4238  -11.6811
            10  C8x C     4.7069  -11.2655
            11  O2a O     6.1375  -11.2708
            12  C1c C     6.8542  -11.6833
            13  C7a C     6.8524  -12.5125
            14  C1a C     7.5735  -11.2720
            15  O7a O     6.1328  -12.9276
            16  O7a O     7.5701  -12.9307
            17  C1a C     8.2862  -12.5211
BOND        18
            1     5   6 1
            2     6   7 1
            3     7   8 2
            4     8   9 1
            5     9  10 2
            6    10   5 1
            7     9  11 1
            8     1   2 2
            9    11  12 1
            10    2   3 1
            11   12  13 1
            12    3   6 2
            13   12  14 1
            14    5   4 2
            15   13  15 2
            16    4   1 1
            17   13  16 1
            18   16  17 1


entry: C11493
name: --- - Carfentrazone
formula: C13H10Cl2F3N3O3
kcf:
ATOM        24
            1   N5x N    14.2162  -16.1992
            2   N4y N    14.4689  -15.4151
            3   C8y C    13.8037  -14.9242
            4   N4y N    13.1346  -15.4151
            5   C8y C    13.3913  -16.1992
            6   C8y C    15.1833  -14.1750
            7   C8y C    15.1833  -15.0000
            8   C8x C    15.9037  -15.4167
            9   C8y C    16.6157  -15.0000
            10  C8y C    16.6157  -14.1750
            11  C8x C    15.9037  -13.7666
            12  C1b C    17.3250  -15.4167
            13  C1c C    18.0375  -15.0000
            14  C6a C    18.7500  -15.4167
            15  O6a O    19.4625  -15.0000
            16  X   F    14.4667  -13.7666
            17  X   Cl   17.3250  -13.7625
            18  X   Cl   18.0333  -14.1750
            19  O6a O    18.7458  -16.2416
            20  C1c C    12.4209  -14.9958
            21  X   F    11.7083  -15.4125
            22  C1a C    12.9708  -16.9084
            23  O5x O    13.7958  -14.0959
            24  X   F    12.4167  -14.1709
BOND        25
            1    12  13 1
            2     2   3 1
            3    13  14 1
            4     3   4 1
            5    14  15 1
            6     4   5 1
            7     5   1 2
            8     6   7 2
            9     6  16 1
            10    7   8 1
            11   10  17 1
            12    8   9 2
            13   13  18 1
            14    9  10 1
            15   14  19 2
            16    7   2 1
            17   10  11 2
            18    4  20 1
            19   11   6 1
            20   20  21 1
            21    5  22 1
            22    9  12 1
            23    3  23 2
            24    1   2 1
            25   20  24 1


entry: C11494
name: --- - Methyl 2-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-p-toluate
formula: C16H20N2O3
kcf:
ATOM        21
            1   C2y C     6.2497   -8.0544
            2   N1x N     6.0345   -8.8506
            3   C5x C     6.7255   -9.3042
            4   C1z C     7.3692   -8.7856
            5   N2x N     7.0736   -8.0142
            6   C8x C     4.1042   -6.8125
            7   C8y C     4.1042   -7.6417
            8   C8x C     4.8204   -8.0542
            9   C8y C     5.5366   -7.6417
            10  C8y C     5.5366   -6.8125
            11  C8x C     4.8204   -6.3958
            12  C7a C     6.2500   -6.4000
            13  O7a O     6.9667   -6.8167
            14  O7a O     6.2459   -5.5708
            15  C1a C     7.6834   -6.3958
            16  C1c C     8.0792   -9.2000
            17  C1a C     8.7959   -8.7833
            18  C1a C     8.0750  -10.0292
            19  C1a C     7.9500   -8.1917
            20  O5x O     6.7209  -10.1333
            21  C1a C     3.3834   -8.0500
BOND        22
            1     3  20 2
            2     9  10 1
            3     7  21 1
            4    10  11 2
            5    11   6 1
            6    10  12 1
            7     1   2 1
            8    12  13 1
            9     2   3 1
            10   12  14 2
            11    3   4 1
            12   13  15 1
            13    9   1 1
            14    4   5 1
            15    4  16 1
            16    5   1 2
            17   16  17 1
            18    6   7 2
            19   16  18 1
            20    7   8 1
            21    4  19 1
            22    8   9 2


entry: C11495
name: --- - Methyl 6-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-m-toluate
formula: C16H20N2O3
kcf:
ATOM        21
            1   C2y C    16.4705  -15.1419
            2   N1x N    16.2553  -15.9381
            3   C5x C    16.9463  -16.3917
            4   C1z C    17.5900  -15.8731
            5   N2x N    17.2944  -15.1017
            6   C8y C    14.3250  -13.9000
            7   C8x C    14.3250  -14.7292
            8   C8x C    15.0412  -15.1417
            9   C8y C    15.7574  -14.7292
            10  C8y C    15.7574  -13.9000
            11  C8x C    15.0412  -13.4833
            12  C7a C    16.4708  -13.4875
            13  O7a O    17.1875  -13.9042
            14  O7a O    16.4667  -12.6583
            15  C1a C    17.9042  -13.4833
            16  C1c C    18.3000  -16.2875
            17  C1a C    19.0167  -15.8708
            18  C1a C    18.2958  -17.1167
            19  C1a C    18.1708  -15.2792
            20  O5x O    16.9417  -17.2208
            21  C1a C    13.6099  -13.4887
BOND        22
            1    10  11 2
            2    11   6 1
            3    10  12 1
            4     1   2 1
            5    12  13 1
            6     2   3 1
            7    12  14 2
            8     3   4 1
            9    13  15 1
            10    9   1 1
            11    4   5 1
            12    4  16 1
            13    5   1 2
            14   16  17 1
            15    6   7 2
            16   16  18 1
            17    7   8 1
            18    4  19 1
            19    8   9 2
            20    3  20 2
            21    9  10 1
            22    6  21 1


entry: C11496
name: --- - (R)-2-Hydroxypropyl-CoM - 2-(R)-Hydroxypropyl-CoM
formula: C5H12O4S2
kcf:
ATOM        11
            1   C1b C    -1.1042   -4.1375
            2   C1b C    -0.3875   -4.5458
            3   S2a S     0.3292   -4.1333
            4   C1b C     1.0417   -4.5417
            5   C1c C     1.7583   -4.1292
            6   C1a C     2.4750   -4.5375
            7   O1a O     1.7542   -3.3000
            8   S4a S    -1.9333   -4.1333
            9   O3c O    -1.9375   -3.3042
            10  O3c O    -2.7625   -4.1292
            11  O1d O    -1.9375   -4.9625
BOND        10
            1     5   6 1 #Down
            2     1   2 1
            3     5   7 1
            4     3   4 1
            5     1   8 1
            6     8   9 2
            7     4   5 1
            8     8  10 2
            9     2   3 1
            10    8  11 1


entry: C11497
name: --- - 2-Oxopropyl-CoM - 2-(2-Oxopropylthio)ethanesulfonate
formula: C5H10O4S2
kcf:
ATOM        11
            1   C1b C     1.3833   -5.9292
            2   C1b C     2.1000   -6.3375
            3   S2a S     2.8167   -5.9250
            4   C1b C     3.5292   -6.3333
            5   C5a C     4.2458   -5.9208
            6   C1a C     4.9625   -6.3292
            7   S4a S     0.5542   -5.9292
            8   O5a O     4.2417   -5.0917
            9   O3c O     0.5500   -5.1000
            10  O3c O    -0.2750   -5.9250
            11  O1d O     0.5500   -6.7583
BOND        10
            1     5   6 1
            2     1   2 1
            3     1   7 1
            4     3   4 1
            5     5   8 2
            6     7   9 2
            7     4   5 1
            8     7  10 2
            9     2   3 1
            10    7  11 1


entry: C11498
name: --- - (S)-2-Hydroxypropyl-CoM - 2-(S)-Hydroxypropyl-CoM
formula: C5H12O4S2
kcf:
ATOM        11
            1   C1b C     0.7167   -3.9292
            2   C1b C     1.4333   -4.3375
            3   S2a S     2.1500   -3.9250
            4   C1b C     2.8625   -4.3333
            5   C1c C     3.5792   -3.9208
            6   C1a C     4.2958   -4.3292
            7   S4a S    -0.1125   -3.9292
            8   O1a O     3.5750   -3.0917
            9   O3c O    -0.1167   -3.1000
            10  O3c O    -0.9417   -3.9292
            11  O1d O    -0.1167   -4.7583
BOND        10
            1     5   6 1 #Up
            2     1   2 1
            3     1   7 1
            4     3   4 1
            5     5   8 1
            6     7   9 2
            7     4   5 1
            8     7  10 2
            9     2   3 1
            10    7  11 1


entry: C11499
name: --- - (S)-3-Sulfolactate
formula: C3H6O6S
kcf:
ATOM        10
            1   O6a O     3.1583  -12.3083
            2   C6a C     3.8750  -11.8958
            3   C1c C     4.5875  -12.3083
            4   C1b C     5.3041  -11.8958
            5   S4a S     6.1333  -11.8958
            6   O6a O     3.8708  -11.0666
            7   O1a O     4.5875  -13.1375
            8   O3c O     6.1291  -11.0666
            9   O3c O     6.9625  -11.8958
            10  O1d O     6.1291  -12.7250
BOND        9
            1     2   3 1
            2     2   6 2
            3     1   2 1
            4     3   7 1 #Up
            5     3   4 1
            6     5   8 2
            7     5   9 2
            8     4   5 1
            9     5  10 1


entry: C11500
name: --- - 5'-Dehydroadenosine
formula: C10H11N5O4
kcf:
ATOM        19
            1   N4y N     5.2687  -11.5249
            2   N5x N     6.4602  -10.9212
            3   C8x C     5.6452  -10.7890
            4   C1y C     4.2249  -12.5709
            5   C1y C     4.4817  -11.7825
            6   O2x O     3.8083  -11.2917
            7   C1y C     3.1391  -11.7825
            8   C1y C     3.3958  -12.5709
            9   C8y C     6.5892  -11.7360
            10  C8y C     5.8528  -12.1051
            11  N5x N     5.8062  -12.9280
            12  C8x C     6.4961  -13.3819
            13  N5x N     7.2326  -13.0086
            14  C8y C     7.2791  -12.1857
            15  C4a C     2.3500  -11.5246
            16  O1a O     2.9074  -13.2388
            17  O1a O     4.7133  -13.2389
            18  N1a N     8.0201  -11.8144
            19  O4a O     1.6250  -11.9333
BOND        21
            1     1  10 1
            2     9   2 1
            3     2   3 2
            4     3   1 1
            5     4   5 1
            6     9  10 2
            7    10  11 1
            8    11  12 2
            9    12  13 1
            10   13  14 2
            11   14   9 1
            12    5   6 1
            13    7  15 1 #Up
            14    6   7 1
            15    8  16 1 #Down
            16    7   8 1
            17    4  17 1 #Down
            18    8   4 1
            19   14  18 1
            20    5   1 1 #Up
            21   15  19 2


entry: C11501
name: --- - 9-Riburonosyladenine
formula: C10H13N5O4
kcf:
ATOM        19
            1   N1y N     5.2729  -11.5207
            2   N2x N     6.4602  -10.9128
            3   C2x C     5.6452  -10.7848
            4   C5x C     4.2249  -12.5626
            5   C1y C     4.4859  -11.7784
            6   O2x O     3.8124  -11.2875
            7   C1y C     3.1391  -11.7784
            8   C1y C     3.3958  -12.5626
            9   C2y C     6.5892  -11.7277
            10  C1y C     5.8528  -12.1010
            11  N2x N     5.8062  -12.9238
            12  C2x C     6.4961  -13.3735
            13  N1x N     7.2326  -13.0044
            14  C2y C     7.2791  -12.1816
            15  C1b C     2.3500  -11.5204
            16  O1a O     2.9116  -13.2346
            17  O5x O     4.7133  -13.2347
            18  N1a N     8.0201  -11.8103
            19  O1a O     1.6250  -11.9292
BOND        21
            1     1  10 1
            2     9   2 1
            3     2   3 2
            4     3   1 1
            5     4   5 1
            6     9  10 1
            7    10  11 1
            8    11  12 2
            9    12  13 1
            10   13  14 1
            11   14   9 2
            12    5   6 1
            13    7  15 1 #Up
            14    6   7 1
            15    8  16 1 #Down
            16    7   8 1
            17    4  17 2
            18    8   4 1
            19   14  18 1
            20    5   1 1 #Up
            21   15  19 1


entry: C11502
name: --- - Mycothione
formula: C34H58N4O24S2
kcf:
ATOM        64
            1   C1y C     0.0917  -13.1750
            2   C1y C    -0.7375  -13.1708
            3   C1y C    -1.1578  -13.8874
            4   C1y C    -0.7447  -14.6081
            5   C1y C     0.0844  -14.6123
            6   C1y C     0.5006  -13.8957
            7   C1y C     1.7583  -11.7375
            8   C1y C     2.1667  -11.0208
            9   C1y C     1.7502  -10.3047
            10  C1y C     0.9212  -10.3094
            11  O2x O     0.5087  -11.0302
            12  C1y C     0.9293  -11.7422
            13  O5a O     6.7458  -11.7625
            14  C5a C     7.1625  -12.4792
            15  C1c C     6.7500  -13.1958
            16  N1b N     7.1667  -13.9125
            17  C5a C     6.7542  -14.6292
            18  C1a C     7.1667  -15.3458
            19  O5a O     5.9250  -14.6292
            20  C1b C     5.9208  -13.1917
            21  S3a S     5.5042  -12.4708
            22  S3a S     4.6750  -12.4667
            23  C1b C     4.2542  -13.1833
            24  C1c C     3.4250  -13.1792
            25  C5a C     3.0083  -12.4583
            26  N1b N     3.0118  -13.8974
            27  O5a O     3.4167  -11.7375
            28  C5a C     3.4167  -14.6125
            29  C1a C     2.9958  -15.3292
            30  O5a O     4.2458  -14.6125
            31  N1b N     7.9917  -12.4774
            32  C1y C     8.3958  -11.7542
            33  C1y C     9.2248  -11.7447
            34  O2x O     9.6331  -11.0257
            35  C1y C     9.2083  -10.3120
            36  C1y C     8.3794  -10.3214
            37  C1y C     7.9752  -11.0446
            38  O2a O     9.6496  -12.4585
            39  C1y C    10.0542  -13.1750
            40  C1y C     9.6396  -13.8857
            41  C1y C    10.0441  -14.6021
            42  C1y C    10.8674  -14.6080
            43  C1y C    11.2862  -13.8973
            44  C1y C    10.8775  -13.1808
            45  O1a O    12.1153  -13.9032
            46  O1a O     9.6265  -15.3178
            47  O1a O     8.8104  -13.8798
            48  C1b C     9.6168   -9.5886
            49  O1a O     7.1461  -11.0541
            50  O1a O     7.9587   -9.6076
            51  O1a O    11.2992  -12.4651
            52  O1a O    11.2790  -15.3295
            53  O1a O     9.1958   -8.8667
            54  N1b N     2.1792  -12.4619
            55  O2a O     0.5083  -12.4583
            56  O1a O     2.9958  -11.0161
            57  C1b C     0.5005   -9.5931
            58  O1a O    -1.9869  -13.8832
            59  O1a O     0.4933  -15.3330
            60  O1a O     1.3297  -13.8999
            61  O1a O    -1.1650  -15.3247
            62  O1a O    -1.1506  -12.4501
            63  O1a O     2.1586   -9.5837
            64  O1a O     0.9125   -8.8708
BOND        67
            1     3   4 1
            2    16  17 1
            3     4   5 1
            4    17  18 1
            5     5   6 1
            6    32  33 1
            7    33  34 1
            8    34  35 1
            9    35  36 1
            10   36  37 1
            11   37  32 1
            12   17  19 2
            13   33  38 1 #Down
            14    7   8 1
            15   39  38 1 #Up
            16   15  20 1 #Up
            17    8   9 1
            18   20  21 1
            19    9  10 1
            20   21  22 1
            21   39  40 1
            22   40  41 1
            23   41  42 1
            24   42  43 1
            25   43  44 1
            26   44  39 1
            27   10  11 1
            28   43  45 1 #Up
            29   22  23 1
            30   41  46 1 #Up
            31   11  12 1
            32   40  47 1 #Up
            33   24  23 1 #Down
            34   35  48 1 #Up
            35   12   7 1
            36   37  49 1 #Up
            37   24  25 1
            38   36  50 1 #Down
            39    6   1 1
            40   44  51 1 #Down
            41   24  26 1
            42   42  52 1 #Down
            43   48  53 1
            44   25  27 2
            45   25  54 1
            46    7  54 1 #Down
            47   13  14 2
            48   12  55 1 #Up
            49   55   1 1
            50   26  28 1
            51    8  56 1 #Down
            52    1   2 1
            53   10  57 1 #Down
            54   28  29 1
            55    3  58 1 #Down
            56   14  15 1
            57    5  59 1 #Down
            58   28  30 2
            59    6  60 1 #Down
            60    2   3 1
            61    4  61 1 #Up
            62   14  31 1
            63    2  62 1 #Up
            64   15  16 1
            65    9  63 1 #Up
            66   31  32 1
            67   57  64 1


entry: C11503
name: --- - 3-Hydroxy-1H-quinolin-4-one
formula: C9H7NO2
kcf:
ATOM        12
            1   C8x C     2.8708   -3.1667
            2   C8x C     2.8708   -3.9958
            3   C8x C     3.5912   -4.4083
            4   C8x C     3.5912   -2.7500
            5   C8y C     4.3074   -3.1667
            6   C8y C     4.3038   -3.9958
            7   C8y C     5.0165   -4.4114
            8   C8y C     5.7369   -4.0019
            9   C8x C     5.7405   -3.1728
            10  N4x N     5.0236   -2.7531
            11  O1a O     6.4538   -4.4175
            12  O5x O     5.0130   -5.2405
BOND        13
            1     2   3 1
            2     3   6 2
            3     5   4 2
            4     4   1 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10   10   5 1
            11    8  11 1
            12    1   2 2
            13    7  12 2


entry: C11504
name: --- - 3-Hydroxy-2-methyl-1H-quinolin-4-one
formula: C10H9NO2
kcf:
ATOM        13
            1   C8x C    -1.2083   -0.4958
            2   C8x C    -1.2083   -1.3250
            3   C8x C    -0.4880   -1.7375
            4   C8x C    -0.4880   -0.0792
            5   C8y C     0.2282   -0.4958
            6   C8y C     0.2247   -1.3250
            7   C8y C     0.9374   -1.7405
            8   C8y C     1.6578   -1.3311
            9   C8y C     1.6613   -0.5019
            10  N4x N     0.9444   -0.0822
            11  O1a O     2.3746   -1.7466
            12  O5x O     0.9339   -2.5697
            13  C1a C     2.3779   -0.0931
BOND        14
            1     3   6 2
            2     5   4 2
            3     4   1 1
            4     5   6 1
            5     6   7 1
            6     7   8 1
            7     8   9 2
            8     9  10 1
            9    10   5 1
            10    8  11 1
            11    1   2 2
            12    7  12 2
            13    2   3 1
            14    9  13 1


entry: C11505
name: --- - Propene
formula: C3H6
kcf:
ATOM        3
            1   C2a C     2.1792   -2.4208
            2   C2b C     2.8936   -2.0083
            3   C1a C     3.6081   -2.4208
BOND        2
            1     1   2 2
            2     2   3 1


entry: C11506
name: --- - (R)-1,2-Epoxypropane
formula: C3H6O
kcf:
ATOM        4
            1   C1x C     1.3875   -5.2167
            2   C1y C     2.2125   -5.2167
            3   O2x O     1.7958   -4.5000
            4   C1a C     2.9276   -5.6281
BOND        4
            1     1   2 1
            2     1   3 1
            3     3   2 1
            4     2   4 1 #Down


entry: C11507
name: --- - (S)-1,2-Epoxypropane
formula: C3H6O
kcf:
ATOM        4
            1   C1x C     1.5958   -5.4250
            2   C1y C     2.4208   -5.4250
            3   O2x O     2.0042   -4.7083
            4   C1a C     3.1359   -5.8364
BOND        4
            1     1   2 1
            2     1   3 1
            3     3   2 1
            4     2   4 1 #Up


entry: C11508
name: --- - 4alpha-Methyl-5alpha-ergosta-8,14,24(28)-trien-3beta-ol - delta8,14 -Sterol
formula: C29H46O
kcf:
ATOM        30
            1   C2y C     8.3539   -7.4226
            2   C2y C     7.6250   -7.7805
            3   C1z C     8.3677   -6.6248
            4   C2x C     9.7571   -7.4502
            5   C2y C     6.9574   -7.4261
            6   C1x C     7.6560   -8.6473
            7   C1y C     9.0731   -6.2331
            8   C1x C     7.6698   -6.2158
            9   C1a C     8.3608   -5.8131
            10  C1x C     9.7675   -6.6420
            11  C1z C     6.2527   -7.8288
            12  C1x C     6.9643   -6.6144
            13  C1x C     6.9547   -9.0493
            14  C1c C     9.0834   -5.4172
            15  C1y C     6.2492   -8.6439
            16  C1x C     5.5514   -7.4226
            17  C1a C     6.2458   -7.0171
            18  C1b C     9.7916   -5.0222
            19  C1a C     8.3849   -5.0049
            20  C1y C     5.5514   -9.0459
            21  C1x C     4.8459   -7.8288
            22  C1b C    10.4936   -5.4345
            23  C1y C     4.8459   -8.6439
            24  C1a C     5.5549   -9.8610
            25  C2c C    11.1984   -5.0394
            26  O1a O     4.1446   -9.0459
            27  C1c C    11.9004   -5.4517
            28  C2a C    11.2087   -4.2243
            29  C1a C    12.6086   -5.0567
            30  C1a C    11.8901   -6.2634
BOND        33
            1     1   3 1
            2     1   4 2
            3     2   5 2
            4     2   6 1
            5     3   7 1
            6     3   8 1
            7     3   9 1 #Up
            8     4  10 1
            9     5  11 1
            10    5  12 1
            11    6  13 1
            12    7  14 1
            13   11  15 1
            14   11  16 1
            15   11  17 1 #Up
            16   14  18 1
            17   14  19 1 #Down
            18   15  20 1
            19   16  21 1
            20   18  22 1
            21   20  23 1
            22   20  24 1 #Down
            23   22  25 1
            24   23  26 1 #Up
            25   25  27 1
            26   25  28 2
            27   27  29 1
            28   27  30 1
            29    7  10 1
            30    8  12 1
            31   13  15 1
            32   21  23 1
            33    1   2 1


entry: C11509
name: --- - 3beta-Hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde
formula: C29H48O2
kcf:
ATOM        31
            1   C1y C     3.9156  -12.1820
            2   C2y C     4.6069  -12.5780
            3   C1z C     3.2355  -12.5849
            4   C1x C     3.9087  -11.3797
            5   C1y C     5.3057  -12.1751
            6   C2x C     4.5966  -13.4424
            7   C1y C     3.2355  -13.3726
            8   C1x C     2.5477  -12.1924
            9   C1a C     3.1245  -11.8661
            10  C1x C     4.6034  -10.9768
            11  C1z C     5.3092  -11.3728
            12  C1x C     6.6944  -12.1613
            13  C1x C     3.9225  -13.7728
            14  C1z C     2.5477  -13.7763
            15  C1x C     1.8745  -12.5849
            16  C1y C     5.9997  -10.9734
            17  C1a C     5.2809  -10.5498
            18  C1x C     6.6944  -11.3763
            19  C1y C     1.8745  -13.3726
            20  C1a C     3.0092  -14.6724
            21  C4a C     2.1103  -14.6027
            22  C1c C     6.0031  -10.1884
            23  O1a O     1.1935  -13.7660
            24  C1b C     6.6841   -9.8034
            25  C1a C     5.3299   -9.8000
            26  C1b C     7.3573  -10.1918
            27  C1b C     7.3573  -10.9768
            28  C1c C     8.3921  -10.9803
            29  C1a C     8.7846  -10.3070
            30  C1a C     8.7846  -11.6578
            31  O4a O     1.1756  -14.6349
BOND        34
            1     1   3 1
            2     1   4 1
            3     2   5 1
            4     2   6 2
            5     3   7 1
            6     3   8 1
            7     3   9 1 #Up
            8     4  10 1
            9     5  11 1
            10    5  12 1
            11    6  13 1
            12    7  14 1
            13    8  15 1
            14   11  16 1
            15   11  17 1 #Up
            16   12  18 1
            17   14  19 1
            18   14  20 1 #Up
            19   14  21 1 #Down
            20   16  22 1
            21   19  23 1 #Up
            22   22  24 1
            23   22  25 1
            24   24  26 1
            25   26  27 1
            26   27  28 1
            27   28  29 1
            28   28  30 1
            29    7  13 1
            30   10  11 1
            31   15  19 1
            32   16  18 1
            33   21  31 2
            34    1   2 1


entry: C11510
name: --- - 2,4.6-Trichloroanisole
formula: C7H5Cl3O
kcf:
ATOM        11
            1   C8y C     2.7667   -4.0250
            2   C8x C     2.7667   -4.8542
            3   C8y C     3.4870   -5.2667
            4   C8x C     4.2032   -4.8542
            5   C8y C     4.2032   -4.0250
            6   C8y C     3.4870   -3.6083
            7   O2a O     3.4881   -2.7792
            8   X   Cl    4.9221   -3.6089
            9   X   Cl    2.0482   -3.6080
            10  X   Cl    3.4881   -6.0958
            11  C1a C     4.2072   -2.3676
BOND        11
            1     5   6 2
            2     6   1 1
            3     6   7 1
            4     1   2 2
            5     5   8 1
            6     2   3 1
            7     1   9 1
            8     3   4 2
            9     3  10 1
            10    4   5 1
            11    7  11 1


entry: C11511
name: --- - threo-3-Hydroxy-L-aspartate - L-threo-3-Hydroxyaspartate
formula: C4H7NO5
kcf:
ATOM        10
            1   C1c C    16.6461  -15.0500
            2   C1c C    17.3783  -15.4247
            3   C6a C    15.9664  -15.4986
            4   O1a O    16.6496  -14.2087
            5   C6a C    18.1105  -15.0603
            6   N1a N    17.3672  -16.3142
            7   O6a O    15.9595  -16.2652
            8   O6a O    15.2059  -15.1307
            9   O6a O    18.8109  -15.4909
            10  O6a O    18.1105  -14.2440
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     5  10 2


entry: C11512
name: --- - Methyl jasmonate
formula: C13H20O3
kcf:
ATOM        16
            1   C1y C    15.0721  -14.4359
            2   C1y C    15.0686  -15.2566
            3   C5x C    14.2928  -14.1876
            4   C1b C    15.9031  -13.7014
            5   C1x C    14.3031  -15.5083
            6   C1b C    15.7755  -15.6600
            7   C1x C    13.8169  -14.8531
            8   O5x O    14.0273  -13.3911
            9   C2b C    16.6066  -14.1152
            10  C7a C    16.4790  -15.2566
            11  C2b C    17.4135  -14.1152
            12  O7a O    17.1824  -15.6600
            13  C1b C    18.1135  -13.7014
            14  C1a C    18.8100  -14.1049
            15  O7a O    16.4750  -14.5458
            16  C1a C    17.8957  -15.2455
BOND        16
            1     1   3 1
            2     1   4 1 #Down
            3     2   5 1
            4     2   6 1 #Up
            5     3   7 1
            6     3   8 2
            7     4   9 1
            8     6  10 1
            9     9  11 2
            10   10  12 1
            11   11  13 1
            12   13  14 1
            13    5   7 1
            14   10  15 2
            15    1   2 1
            16   12  16 1


entry: C11513
name: --- - (24R)-24-Methylcycloarta-25-en-3-beta-ol
formula: C31H50O
kcf:
ATOM        32
            1   C1z C     3.4520  -12.1245
            2   C1z C     2.7680  -12.5299
            3   C1y C     4.1422  -12.5264
            4   C1x C     2.7645  -11.7500
            5   C1x C     3.4693  -11.2411
            6   C1y C     2.7680  -13.3236
            7   C1x C     2.0770  -12.1383
            8   C1z C     4.8401  -12.1176
            9   C1x C     4.1326  -13.2829
            10  C1x C     4.1395  -10.9219
            11  C1z C     2.0770  -13.7186
            12  C1x C     3.4589  -13.7152
            13  C1x C     1.4040  -12.5299
            14  C1z C     4.8435  -11.3135
            15  C1x C     6.2212  -12.1245
            16  C1a C     4.8401  -12.8974
            17  C1y C     1.4040  -13.3236
            18  C1a C     1.4143  -14.2897
            19  C1a C     2.0708  -14.6158
            20  C1y C     5.5345  -10.9184
            21  C1a C     4.8401  -10.5336
            22  C1x C     6.2281  -11.3238
            23  O1a O     0.7234  -13.7083
            24  C1c C     5.5310  -10.1143
            25  C2b C     6.2385   -9.7089
            26  C1a C     4.8608   -9.7193
            27  C2b C     6.9398  -10.1178
            28  C1c C     7.6500   -9.7000
            29  C2c C     8.3625  -10.1125
            30  C2a C     8.3615  -10.9375
            31  C1a C     9.0775   -9.7009
            32  C1a C     7.6471   -8.8750
BOND        36
            1     2   6 1
            2     2   7 1
            3     3   8 1
            4     3   9 1
            5     5  10 1
            6     6  11 1
            7     6  12 1
            8     7  13 1
            9     8  14 1
            10    8  15 1
            11    8  16 1 #Down
            12   11  17 1
            13   11  18 1
            14   11  19 1
            15   14  20 1
            16   14  21 1 #Up
            17   15  22 1
            18   17  23 1 #Up
            19   24  20 1 #Up
            20   24  25 1
            21   24  26 1
            22   25  27 2
            23    2   4 1 #Up
            24    9  12 1
            25   10  14 1
            26   13  17 1
            27   20  22 1
            28   27  28 1
            29    1   2 1
            30   28  29 1
            31    1   3 1
            32   29  30 2
            33    1   4 1
            34   29  31 1
            35    1   5 1
            36   28  32 1 #Up


entry: C11514
name: --- - (E)-3-(Methoxycarbonyl)pent-2-enedioate
formula: C7H8O6
kcf:
ATOM        13
            1   O6a O     6.8958  -11.4792
            2   C6a C     6.1750  -11.0667
            3   C2b C     5.4542  -11.4750
            4   C2c C     5.4500  -12.3042
            5   C1b C     6.1667  -12.7208
            6   C6a C     6.1625  -13.5500
            7   O6a O     6.8792  -13.9625
            8   O6a O     5.4417  -13.9583
            9   C7a C     4.7333  -12.7167
            10  O7a O     4.7292  -13.5458
            11  O6a O     6.1768  -10.2375
            12  O7a O     4.0169  -12.2962
            13  C1a C     3.2958  -12.7083
BOND        12
            1     6   7 2
            2     3   4 2
            3     6   8 1
            4     4   9 1
            5     4   5 1
            6     9  10 2
            7     2   3 1
            8     2  11 2
            9     5   6 1
            10    9  12 1
            11    1   2 1
            12   12  13 1


entry: C11515
name: --- - (E)-2-(Methoxycarbonylmethyl)butenedioate
formula: C7H8O6
kcf:
ATOM        13
            1   O6a O     6.9333  -11.4792
            2   C6a C     6.2125  -11.0667
            3   C2b C     5.4917  -11.4750
            4   C2c C     5.4875  -12.3042
            5   C1b C     6.2042  -12.7208
            6   C7a C     6.2000  -13.5500
            7   O7a O     6.9167  -13.9625
            8   O7a O     5.4792  -13.9583
            9   C6a C     4.7708  -12.7167
            10  O6a O     4.7667  -13.5458
            11  O6a O     6.2143  -10.2375
            12  O6a O     4.0544  -12.2962
            13  C1a C     5.4750  -14.7833
BOND        12
            1     6   7 2
            2     3   4 2
            3     6   8 1
            4     4   9 1
            5     4   5 1
            6     9  10 2
            7     2   3 1
            8     2  11 2
            9     5   6 1
            10    9  12 1
            11    1   2 1
            12    8  13 1


entry: C11516
name: --- - 2-(alpha-D-Mannosyl)-3-phosphoglycerate
formula: C9H17O12P
kcf:
ATOM        22
            1   C1y C    -0.3708   -3.9458
            2   O2x O    -1.0875   -3.5333
            3   C1y C    -1.8031   -3.9477
            4   C1y C    -1.8020   -4.7746
            5   C1y C    -1.0853   -5.1871
            6   C1y C    -0.3697   -4.7727
            7   O6a O    -1.0750   -2.7125
            8   C6a C    -0.3625   -2.3000
            9   C1c C     0.3500   -2.7125
            10  C1b C     1.0625   -2.3000
            11  O2b O     1.7750   -2.7125
            12  P1b P     2.6000   -2.7125
            13  O2a O     0.3458   -3.5375
            14  O6a O    -0.3625   -1.4750
            15  O1c O     3.4250   -2.7125
            16  O3b O     2.5958   -1.8875
            17  O1c O     2.5958   -3.5375
            18  O1a O    -2.5159   -5.1881
            19  C1b C    -2.5181   -3.5362
            20  O1a O    -1.0842   -6.0121
            21  O1a O     0.3453   -5.1843
            22  O1a O    -3.2375   -3.9417
BOND        22
            1     5   6 1
            2    11  12 1
            3     6   1 1
            4     9  13 1
            5     8  14 2
            6     1   2 1
            7    12  15 1
            8     7   8 1
            9    12  16 2
            10    2   3 1
            11   12  17 1
            12    1  13 1 #Down
            13    8   9 1
            14    4  18 1 #Down
            15    3   4 1
            16    3  19 1 #Up
            17    9  10 1
            18    5  20 1 #Up
            19    4   5 1
            20    6  21 1 #Up
            21   10  11 1
            22   19  22 1


entry: C11519
name: --- - N-Cyclohexylformamide
formula: C7H13NO
kcf:
ATOM        9
            1   N1b N     4.6972  -11.1250
            2   C1y C     4.6956  -11.9542
            3   C1x C     3.9761  -12.3653
            4   C1x C     3.9745  -13.1945
            5   C1x C     4.6923  -13.6125
            6   C1x C     5.4076  -13.1973
            7   C1x C     5.4092  -12.3681
            8   C4a C     5.4125  -10.7098
            9   O4a O     6.1303  -11.1278
BOND        9
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     7   2 1
            7     1   2 1
            8     1   8 1
            9     8   9 2


entry: C11520
name: --- - Cyclohexyl isocyanide
formula: C7H11N
kcf:
ATOM        8
            1   N3a N     5.0680  -11.4750 #+
            2   C3b C     5.0696  -10.6458 #-
            3   C1y C     5.0664  -12.3041
            4   C1x C     4.3470  -12.7194
            5   C1x C     4.3454  -13.5486
            6   C1x C     5.0631  -13.9625
            7   C1x C     5.7826  -13.5514
            8   C1x C     5.7842  -12.7222
BOND        8
            1     1   3 1
            2     1   2 3
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   3 1


entry: C11521
name: --- - UDP-6-sulfoquinovose
formula: C15H23N2O19P2S
kcf:
ATOM        39
            1   S4a S    11.0487  -13.6878
            2   O3c O    11.0445  -12.8337
            3   O3c O    10.1987  -13.6837
            4   O0  O    11.0445  -14.5379 #-
            5   C1y C    20.7087  -13.3542
            6   N4y N    21.4951  -13.0941
            7   O2x O    20.0672  -12.8831
            8   C1y C    20.4701  -14.1585
            9   C8y C    22.1167  -13.6418
            10  C8x C    21.6690  -12.2899
            11  C1y C    19.3988  -13.3714
            12  C1y C    19.6486  -14.1585
            13  O1a O    20.9515  -14.8200
            14  N4x N    22.9030  -13.3818
            15  O5x O    21.9497  -14.4462
            16  C8x C    22.4491  -12.0264
            17  C1b C    18.6152  -13.1182
            18  O1a O    19.1518  -14.8166
            19  C8y C    23.0692  -12.5740
            20  O2b O    18.0330  -13.6943
            21  O5x O    23.8570  -12.3174
            22  P1b P    17.2115  -13.6943
            23  O2c O    16.3899  -13.6943
            24  O1c O    17.2081  -14.5158
            25  O3b O    17.2081  -12.8727
            26  P1b P    15.5718  -13.6908
            27  O2b O    14.7469  -13.6908
            28  O1c O    15.5649  -14.5089
            29  O3b O    15.5649  -12.8693
            30  C1y C    14.0322  -14.0958
            31  O2x O    13.3251  -13.6908
            32  C1y C    14.0322  -14.9172
            33  C1y C    12.6147  -14.0958
            34  C1y C    13.3251  -15.3305
            35  O1a O    14.7469  -15.3305
            36  C1y C    12.6147  -14.9172
            37  C1b C    11.9042  -13.6908
            38  O1a O    13.3251  -16.1520
            39  O1a O    11.9042  -15.3305
BOND        41
            1     1   4 1
            2     1   3 2
            3     1   2 2
            4     5   6 1 #Up
            5     5   7 1
            6     5   8 1
            7     6   9 1
            8     6  10 1
            9     7  11 1
            10    8  12 1
            11    8  13 1 #Down
            12    9  14 1
            13    9  15 2
            14   10  16 2
            15   11  17 1 #Up
            16   12  18 1 #Down
            17   14  19 1
            18   17  20 1
            19   19  21 2
            20   20  22 1
            21   22  23 1
            22   22  24 1
            23   22  25 2
            24   23  26 1
            25   26  27 1
            26   26  28 1
            27   26  29 2
            28   30  27 1 #Down
            29   30  31 1
            30   30  32 1
            31   31  33 1
            32   32  34 1
            33   32  35 1 #Down
            34   33  36 1
            35   33  37 1 #Up
            36   34  38 1 #Up
            37   36  39 1 #Down
            38   11  12 1
            39   16  19 1
            40   34  36 1
            41   37   1 1


entry: C11522
name: --- - 24-Methylene lophenol - 4-alpha-Methyl-5-alpha-ergosta-7,24-dien-3-beta-ol
formula: C29H48O
kcf:
ATOM        30
            1   C1x C    -0.3417   -6.5750
            2   C1y C    -0.3417   -7.3833
            3   C1y C     0.3620   -7.7875
            4   C1x C     0.3620   -6.1708
            5   C1z C     1.0615   -6.5750
            6   C1y C     1.0580   -7.3833
            7   C1x C     1.7540   -7.7905
            8   C2x C     2.4578   -7.3894
            9   C1y C     1.7611   -6.1739
            10  C2y C     2.4578   -6.5828
            11  C1x C     2.4713   -4.9705
            12  C1x C     1.7678   -5.3677
            13  C1z C     3.1639   -5.3794
            14  C1y C     3.1539   -6.1831
            15  C1x C     4.5498   -6.2003
            16  C1x C     4.5597   -5.3925
            17  C1y C     3.8668   -4.9820
            18  C1c C     3.8767   -4.1737
            19  C1b C     4.5750   -3.7667
            20  C1b C     5.2708   -4.1708
            21  C2c C     5.9708   -3.7667
            22  C1c C     6.6667   -4.1708
            23  C1a C     7.3667   -3.7667
            24  C1a C     6.6667   -4.9792
            25  C2a C     5.9708   -2.9583
            26  O1a O    -1.0393   -7.7879
            27  C1a C     1.0542   -5.7667
            28  C1a C     3.1583   -4.5667
            29  C1a C     3.1708   -3.7667
            30  C1a C     0.3542   -8.5958
BOND        33
            1     5   6 1
            2     6   7 1
            3     7   8 1
            4    13  14 1
            5    15  16 1
            6    16  17 1
            7    17  13 1
            8    14  15 1
            9     8  10 2
            10   17  18 1
            11    9   5 1
            12   18  19 1
            13    5   4 1
            14   19  20 1
            15    4   1 1
            16   20  21 1
            17   21  22 1
            18    1   2 1
            19   22  23 1
            20    9  10 1
            21   22  24 1
            22   10  14 1
            23   21  25 2
            24   13  11 1
            25    2  26 1 #Up
            26   11  12 1
            27    5  27 1 #Up
            28   12   9 1
            29   13  28 1 #Up
            30    2   3 1
            31   18  29 1 #Down
            32    3   6 1
            33    3  30 1 #Down


entry: C11523
formula: C30H50O
name:
--- 
- 24-Ethylidene lophenol
- 4-alpha-Methyl-5-alpha-stigmasta-7,Z-24-dien-3-beta-ol
- (Z)-24-Ethylidenelophenol

kcf:
ATOM        31
            1   C1x C     3.0625  -14.2083
            2   C1y C     3.0625  -15.0208
            3   C1y C     3.7704  -15.4250
            4   C1x C     3.7704  -13.8000
            5   C1z C     4.4699  -14.2083
            6   C1y C     4.4663  -15.0208
            7   C1x C     5.1665  -15.4280
            8   C2x C     5.8744  -15.0269
            9   C1y C     5.1736  -13.8031
            10  C2y C     5.8745  -14.2162
            11  C1x C     5.8880  -12.5955
            12  C1x C     5.1803  -12.9927
            13  C1z C     6.5847  -13.0044
            14  C1y C     6.5748  -13.8122
            15  C1x C     7.9748  -13.8295
            16  C1x C     7.9847  -13.0216
            17  C1y C     7.2918  -12.6112
            18  C1c C     7.3017  -11.7987
            19  C1b C     8.0000  -11.3875
            20  C1b C     8.7042  -11.7917
            21  C2c C     9.4042  -11.3833
            22  C1c C    10.1042  -11.7875
            23  C1a C    10.8083  -11.3792
            24  C1a C    10.1060  -12.6000
            25  C2b C     9.4024  -10.5708
            26  C1a C    10.1034  -10.1609
            27  C1a C     3.7681  -16.2375
            28  O1a O     2.3607  -15.4254
            29  C1a C     4.4625  -13.3958
            30  C1a C     6.5792  -12.1917
            31  C1a C     6.5917  -11.3875
BOND        34
            1     6   7 1
            2     7   8 1
            3    13  14 1
            4    15  16 1
            5    16  17 1
            6    17  13 1
            7    14  15 1
            8     8  10 2
            9    17  18 1
            10    9   5 1
            11   18  19 1
            12    5   4 1
            13   19  20 1
            14    4   1 1
            15   20  21 1
            16   21  22 1
            17    1   2 1
            18   22  23 1
            19    9  10 1
            20   22  24 1
            21   10  14 1
            22   21  25 2
            23   13  11 1
            24   25  26 1
            25   11  12 1
            26    3  27 1 #Down
            27   12   9 1
            28    2  28 1 #Up
            29    2   3 1
            30    5  29 1 #Up
            31    3   6 1
            32   13  30 1 #Up
            33    5   6 1
            34   18  31 1 #Down


entry: C11526
name: --- - 5-PP-InsP5 - 5-Diphosphoinositol pentakisphosphate
formula: C6H19O27P7
kcf:
ATOM        40
            1   P1b P    15.3306  -16.9876
            2   O2b O    16.1156  -16.9876
            3   O1c O    14.5448  -16.9876
            4   O1c O    15.3306  -16.1984
            5   O3b O    15.3306  -17.7693
            6   C1y C    17.0753  -16.0770
            7   C1y C    17.0753  -15.2809
            8   C1y C    17.7630  -16.4799
            9   C1y C    17.7630  -14.8918
            10  O2b O    16.0253  -14.6862
            11  C1y C    18.4405  -16.0770
            12  O2b O    17.7492  -17.3629
            13  C1y C    18.4405  -15.2809
            14  O2b O    17.7630  -14.1060
            15  P1b P    15.2402  -14.6862
            16  O2b O    19.5353  -16.5392
            17  P1b P    17.7492  -18.1445
            18  O2b O    19.2960  -14.8780
            19  P1b P    17.7561  -13.3245
            20  O1c O    14.4544  -14.6862
            21  O1c O    15.2402  -13.9046
            22  O3b O    15.2402  -15.4754
            23  P1b P    19.5353  -17.3242
            24  O1c O    18.5309  -18.1445
            25  O1c O    16.9600  -18.1445
            26  O3b O    17.7492  -18.9337
            27  P1b P    20.0776  -14.8780
            28  O2c O    17.7492  -12.5352
            29  O1c O    18.5454  -13.3176
            30  O3b O    17.0228  -13.3065
            31  O1c O    20.3246  -17.3242
            32  O1c O    18.7538  -17.3242
            33  O3b O    19.5353  -18.1100
            34  O1c O    20.8668  -14.8780
            35  O1c O    20.0776  -14.0922
            36  O3b O    20.0776  -15.6630
            37  P1b P    17.7417  -11.7417
            38  O1c O    17.7375  -10.9500
            39  O1c O    18.5375  -11.7417
            40  O3b O    16.9458  -11.7417
BOND        40
            1     1   5 2
            2     6   2 1 #Up
            3     6   7 1
            4     6   8 1
            5     7   9 1
            6     7  10 1 #Down
            7     8  11 1
            8     8  12 1 #Up
            9     9  13 1
            10    9  14 1 #Up
            11   10  15 1
            12   11  16 1 #Up
            13   12  17 1
            14   13  18 1 #Down
            15   14  19 1
            16   15  20 1
            17   15  21 1
            18   15  22 2
            19   16  23 1
            20   17  24 1
            21   17  25 1
            22   17  26 2
            23   18  27 1
            24   19  28 1
            25   19  29 1
            26   19  30 2
            27   23  31 1
            28   23  32 1
            29   23  33 2
            30   27  34 1
            31   27  35 1
            32   27  36 2
            33   11  13 1
            34   28  37 1
            35    1   2 1
            36   37  38 1
            37    1   3 1
            38   37  39 1
            39    1   4 1
            40   37  40 2


entry: C11527
name: --- - 4-Hydroxymandelate
formula: C8H8O4
comment: R-form [CPD:C05343]; S-form [CPD:C03198]
kcf:
ATOM        12
            1   C8x C     2.1667   -5.6750
            2   C8y C     2.1667   -6.5042
            3   C8x C     2.8870   -6.9167
            4   C8x C     3.6032   -6.5042
            5   C8y C     3.6032   -5.6750
            6   C8x C     2.8870   -5.2583
            7   O1a O     1.4524   -6.9170
            8   C1c C     4.3221   -5.2589
            9   C6a C     5.0375   -5.6750
            10  O6a O     5.7542   -5.2542
            11  O6a O     5.0333   -6.5042
            12  O1a O     4.3230   -4.4297
BOND        12
            1     6   1 1
            2     2   7 1
            3     1   2 2
            4     5   8 1
            5     2   3 1
            6     8   9 1
            7     3   4 2
            8     9  10 2
            9     4   5 1
            10    9  11 1
            11    5   6 2
            12    8  12 1


entry: C11529
name: --- - N-Carbamoyl-L-amino acid - N-Carbamoyl-L-2-amino acid
formula: C3H5N2O3R
kcf:
ATOM        9
            1   C6a C     3.8125   -1.3833
            2   O6a O     4.5269   -0.9666
            3   O6a O     3.0938   -0.9666
            4   C1c C     3.8125   -2.2125
            5   N1b N     3.0938   -2.6250
            6   R   R     4.5269   -2.6250
            7   C5a C     3.0938   -3.4541
            8   O5a O     2.3752   -3.8708
            9   N1a N     3.8125   -3.8708
BOND        8
            1     4   5 1 #Down
            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: C11531
name: --- - 6-O-(beta-D-Xylopyranosyl)-beta-D-glucopyranoside - beta-Primeveroside
formula: C11H19O10R
kcf:
ATOM        22
            1   C1y C    18.4440  -13.8642
            2   C1b C    17.7371  -13.4539
            3   C1y C    18.4440  -14.6780
            4   O2x O    19.1578  -13.4539
            5   O2a O    17.0336  -13.8573
            6   C1y C    19.1578  -15.0884
            7   O1a O    17.7371  -15.0884
            8   C1y C    19.8612  -13.8642
            9   C1y C    16.1819  -14.3918
            10  C1y C    19.8612  -14.6780
            11  O1a O    19.1578  -15.9056
            12  O2a O    20.5750  -13.4539
            13  C1y C    16.1819  -15.2125
            14  O2x O    15.4715  -13.9849
            15  O1a O    20.5647  -15.0884
            16  C1y C    15.4715  -15.6194
            17  O1a O    16.8853  -15.6194
            18  C1x C    14.7647  -14.3918
            19  C1y C    14.7647  -15.2125
            20  O1a O    15.4750  -16.4366
            21  O1a O    14.0578  -15.6228
            22  R   R    21.2887  -13.8678
BOND        23
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     9   5 1 #Up
            9     6  10 1
            10    6  11 1 #Up
            11    8  12 1 #Up
            12    9  13 1
            13    9  14 1
            14   10  15 1 #Down
            15   13  16 1
            16   13  17 1 #Down
            17   14  18 1
            18   16  19 1
            19   16  20 1 #Up
            20   19  21 1 #Down
            21    8  10 1
            22   18  19 1
            23   12  22 1


entry: C11535
name: --- - 6-O-(beta-D-Xylopyranosyl)-beta-D-glucopyranose - beta-Primeverose
formula: C11H20O10
kcf:
ATOM        21
            1   C1y C    18.1565  -13.4683
            2   C1b C    17.4496  -13.0580
            3   C1y C    18.1565  -14.2821
            4   O2x O    18.8703  -13.0580
            5   O2a O    16.7461  -13.4614
            6   C1y C    18.8703  -14.6925
            7   O1a O    17.4496  -14.6925
            8   C1y C    19.5737  -13.4683
            9   C1y C    15.8944  -13.9959
            10  C1y C    19.5737  -14.2821
            11  O1a O    18.8703  -15.5097
            12  O1a O    20.2875  -13.0580
            13  C1y C    15.8944  -14.8166
            14  O2x O    15.1840  -13.5890
            15  O1a O    20.2772  -14.6925
            16  C1y C    15.1840  -15.2235
            17  O1a O    16.5978  -15.2235
            18  C1x C    14.4772  -13.9959
            19  C1y C    14.4772  -14.8166
            20  O1a O    15.1875  -16.0407
            21  O1a O    13.7703  -15.2269
BOND        22
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     9   5 1 #Up
            9     6  10 1
            10    6  11 1 #Up
            11    8  12 1 #Up
            12    9  13 1
            13    9  14 1
            14   10  15 1 #Down
            15   13  16 1
            16   13  17 1 #Down
            17   14  18 1
            18   16  19 1
            19   16  20 1 #Up
            20   19  21 1 #Down
            21    8  10 1
            22   18  19 1


entry: C11536
name: --- - (2R)-O-Phospho-3-sulfolactate - (2R)-Phosphosulfolactate
formula: C3H7O9PS
kcf:
ATOM        14
            1   O6a O     8.2042   -6.9667
            2   C6a C     8.9209   -6.5542
            3   C1c C     9.6334   -6.9667
            4   C1b C    10.3500   -6.5542
            5   S4a S    11.1792   -6.5542
            6   O6a O     8.9167   -5.7250
            7   O2b O     9.6334   -7.7959
            8   O3c O    11.1750   -5.7250
            9   O3c O    12.0084   -6.5542
            10  O1d O    11.1750   -7.3834
            11  P1b P     9.6292   -8.6209
            12  O3b O    10.4542   -8.6209
            13  O1c O     9.6250   -9.4459
            14  O1c O     8.8042   -8.6167
BOND        13
            1     3   7 1 #Down
            2     3   4 1
            3     5   8 2
            4     5   9 2
            5     4   5 1
            6     5  10 1
            7     7  11 1
            8     2   3 1
            9    11  12 2
            10    2   6 2
            11   11  13 1
            12    1   2 1
            13   11  14 1


entry: C11537
name: --- - (2R)-3-Sulfolactate
formula: C3H6O6S
kcf:
ATOM        10
            1   O6a O     9.8708   -8.3333
            2   C6a C    10.5875   -7.9208
            3   C1c C    11.3000   -8.3333
            4   C1b C    12.0166   -7.9208
            5   S4a S    12.8458   -7.9208
            6   O6a O    10.5833   -7.0916
            7   O1a O    11.3000   -9.1625
            8   O3c O    12.8416   -7.0916
            9   O3c O    13.6750   -7.9208
            10  O1d O    12.8416   -8.7500
BOND        9
            1     2   3 1
            2     2   6 2
            3     1   2 1
            4     3   7 1 #Down
            5     3   4 1
            6     5   8 2
            7     5   9 2
            8     4   5 1
            9     5  10 1


entry: C11538
name: --- - Cobalt-precorrin 2 - Cobalt-sirohydrochlorin
formula: C42H46CoN4O16
kcf:
ATOM        63
            1   C8y C     1.0808   -1.9741
            2   C1y C     0.3588   -1.5893
            3   C8x C     1.8276   -1.6956
            4   N5x N     0.9504   -2.7754
            5   C1z C    -0.2329   -2.1638
            6   C1b C     0.3692   -0.7742
            7   C8y C     2.5530   -2.0017
            8   C8y C     0.1422   -2.9030
            9   C1b C    -1.2847   -2.4478
            10  C1a C    -0.5390   -1.4066
            11  C1b C    -0.3363   -0.3612
            12  C1z C     3.2543   -1.5859
            13  N4y N     2.7248   -2.7996
            14  C8x C    -0.2501   -3.6526
            15  C6a C    -1.7874   -1.8647
            16  C6a C    -0.3260    0.4510
            17  C1y C     3.8667   -2.1293
            18  C1b C     3.2509   -0.7605
            19  C1a C     2.4703   -1.1165
            20  C8y C     3.5364   -2.8754
            21  C8y C     0.1422   -4.3987
            22  O6a O    -2.8317   -1.8661
            23  O6a O    -1.7453   -1.0724
            24  O6a O    -1.0780    0.9678
            25  O6a O     0.3864    0.8525
            26  C1b C     4.6818   -2.1259
            27  C6a C     3.9598   -0.3509
            28  C8x C     3.8426   -3.6319
            29  C8y C    -0.2329   -5.1352
            30  N4y N     0.9470   -4.5194
            31  C1b C     5.0845   -1.4135
            32  O6a O     3.9598    0.4608
            33  O6a O     4.6680   -0.7570
            34  C8y C     3.5157   -4.3849
            35  C8y C     0.3554   -5.6992
            36  C1b C    -1.0342   -5.2655
            37  C8y C     1.0774   -5.3276
            38  C6a C     5.9030   -1.4066
            39  C1y C     3.8702   -5.1318
            40  N5x N     2.7075   -4.4987
            41  C1b C     0.3485   -6.5178
            42  C6a C    -1.3196   -6.0254
            43  C8x C     1.8276   -5.6061
            44  O6a O     6.3051   -0.6984
            45  O6a O     6.3154   -2.1155
            46  C1y C     3.2750   -5.6855
            47  C1b C     4.6576   -4.9152
            48  C8y C     2.5599   -5.3000
            49  C1b C    -0.3666   -6.9267
            50  O6a O    -2.1209   -6.1634
            51  O6a O    -0.8039   -6.6551
            52  C1b C     3.3543   -6.4971
            53  C6a C     5.2356   -5.4820
            54  C6a C    -0.3700   -7.7487
            55  C1b C     4.1004   -6.8378
            56  O6a O     6.0231   -5.2690
            57  O6a O     5.0328   -6.2772
            58  O6a O    -1.0755   -8.1514
            59  O6a O     0.3312   -8.1583
            60  C6a C     4.1763   -7.6529
            61  O6a O     3.5054   -8.1204
            62  O6a O     4.9259   -7.9859
            63  Z   Co    1.7792   -3.6875 #+
BOND        68
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 2
            7     4   8 1
            8     5   9 1 #Up
            9     5  10 1 #Down
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 2
            14    9  15 1
            15   11  16 1
            16   12  17 1
            17   12  18 1 #Up
            18   12  19 1 #Down
            19   13  20 1
            20   14  21 1
            21   15  22 1
            22   15  23 2
            23   16  24 1
            24   16  25 2
            25   17  26 1 #Down
            26   18  27 1
            27   20  28 2
            28   21  29 2
            29   21  30 1
            30   26  31 1
            31   27  32 1
            32   27  33 2
            33   28  34 1
            34   29  35 1
            35   29  36 1
            36   30  37 1
            37   31  38 1
            38   34  39 1
            39   34  40 2
            40   35  41 1
            41   36  42 1
            42   37  43 1
            43   38  44 1
            44   38  45 2
            45   39  46 1
            46   39  47 1
            47   40  48 1
            48   41  49 1
            49   42  50 1
            50   42  51 2
            51   46  52 1
            52   47  53 1
            53   49  54 1
            54   52  55 1
            55   53  56 1
            56   53  57 2
            57   54  58 1
            58   54  59 2
            59   55  60 1
            60   60  61 1
            61   60  62 2
            62    5   8 1
            63   17  20 1
            64   35  37 2
            65   43  48 2
            66   46  48 1
            67   13  63 1
            68   30  63 1


entry: C11539
name: --- - Cobalt-precorrin 3
formula: C43H48CoN4O16
kcf:
ATOM        64
            1   C8y C     8.4391   -3.1491
            2   C1y C     7.7171   -2.7643
            3   C8x C     9.1859   -2.8706
            4   N5x N     8.3087   -3.9504
            5   C1z C     7.1254   -3.3388
            6   C1b C     7.7275   -1.9492
            7   C8y C     9.9113   -3.1767
            8   C8y C     7.5005   -4.0780
            9   C1b C     6.1694   -3.4770
            10  C1a C     6.8193   -2.5816
            11  C1b C     7.0220   -1.5362
            12  C1z C    10.6126   -2.7609
            13  N4y N    10.0831   -3.9746
            14  C8y C     7.1082   -4.8276
            15  C6a C     5.6209   -2.8105
            16  C6a C     7.0323   -0.7240
            17  C1y C    11.2250   -3.3043
            18  C1b C    10.6092   -1.9355
            19  C1a C     9.6745   -2.1040
            20  C8y C    10.8947   -4.0504
            21  C8y C     7.5005   -5.5737
            22  O6a O     4.7058   -2.8120
            23  O6a O     5.5797   -1.9349
            24  O6a O     6.4179   -0.1030
            25  O6a O     7.7114    0.0233
            26  C1b C    12.0401   -3.3009
            27  C6a C    11.3181   -1.5259
            28  C8x C    11.2009   -4.8069
            29  C8y C     7.1254   -6.3102
            30  N4y N     8.3053   -5.6944
            31  C1b C    12.4428   -2.5885
            32  O6a O    11.3181   -0.7142
            33  O6a O    12.0263   -1.9320
            34  C8y C    10.8740   -5.5599
            35  C8y C     7.7137   -6.8742
            36  C1b C     6.3241   -6.4405
            37  C8y C     8.4357   -6.5026
            38  C6a C    13.2613   -2.5816
            39  C1y C    11.2285   -6.3068
            40  N5x N    10.0658   -5.6737
            41  C1b C     7.7068   -7.6928
            42  C6a C     6.0387   -7.2004
            43  C8x C     9.1859   -6.7811
            44  O6a O    13.6634   -1.8734
            45  O6a O    13.6737   -3.2905
            46  C1y C    10.6333   -6.8605
            47  C1b C    12.0159   -6.0902
            48  C8y C     9.9182   -6.4750
            49  C1b C     6.9917   -8.1017
            50  O6a O     5.2374   -7.3384
            51  O6a O     6.5544   -7.8301
            52  C1b C    10.7126   -7.6721
            53  C6a C    12.5939   -6.6570
            54  C6a C     6.9883   -8.9237
            55  C1b C    11.4587   -8.0128
            56  O6a O    13.3814   -6.4440
            57  O6a O    12.3911   -7.4522
            58  O6a O     6.2828   -9.3264
            59  O6a O     7.6895   -9.3333
            60  C6a C    11.5346   -8.8279
            61  O6a O    10.8637   -9.2954
            62  O6a O    12.2842   -9.1609
            63  Z   Co    9.1375   -4.8625 #+
            64  C1a C     6.2832   -4.8284
BOND        69
            1     1   3 1
            2     1   4 2
            3     2   5 1
            4     2   6 1 #Down
            5     3   7 2
            6     4   8 1
            7     5   9 1 #Up
            8     5  10 1 #Down
            9     6  11 1
            10    7  12 1
            11    7  13 1
            12    8  14 2
            13    9  15 1
            14   11  16 1
            15   12  17 1
            16   12  18 1 #Up
            17   12  19 1 #Down
            18   13  20 1
            19   14  21 1
            20   15  22 1
            21   15  23 2
            22   16  24 1
            23   16  25 2
            24   17  26 1 #Down
            25   18  27 1
            26   20  28 2
            27   21  29 2
            28   21  30 1
            29   26  31 1
            30   27  32 1
            31   27  33 2
            32   28  34 1
            33   29  35 1
            34   29  36 1
            35   30  37 1
            36   31  38 1
            37   34  39 1
            38   34  40 2
            39   35  41 1
            40   36  42 1
            41   37  43 1
            42   38  44 1
            43   38  45 2
            44   39  46 1
            45   39  47 1
            46   40  48 1
            47   41  49 1
            48   42  50 1
            49   42  51 2
            50   46  52 1
            51   47  53 1
            52   49  54 1
            53   52  55 1
            54   53  56 1
            55   53  57 2
            56   54  58 1
            57   54  59 2
            58   55  60 1
            59   60  61 1
            60   60  62 2
            61    5   8 1
            62   17  20 1
            63   35  37 2
            64   43  48 2
            65   46  48 1
            66   13  63 1
            67   30  63 1
            68    1   2 1
            69   14  64 1


entry: C11540
name: --- - Cobalt-precorrin 4
formula: C44H51CoN4O16
kcf:
ATOM        65
            1   C2y C     4.0849   -1.1866
            2   C1y C     3.3629   -0.8018
            3   C2x C     4.8317   -0.9081
            4   N2x N     3.9545   -1.9879
            5   C1z C     2.7712   -1.3763
            6   C1b C     3.3733    0.0133
            7   C2y C     5.5571   -1.2142
            8   C1z C     3.1463   -2.1155
            9   C1x C     1.9444   -0.7352
            10  C1a C     2.1943    0.1809
            11  C1b C     2.6678    0.4263
            12  C1z C     6.2584   -0.7984
            13  N1y N     5.7289   -2.0121
            14  C2y C     3.1498   -3.6109
            15  C7x C     1.4375   -1.0689
            16  C6a C     2.6781    1.2385
            17  C1y C     6.8708   -1.3418
            18  C1b C     6.2550    0.0270
            19  C1a C     5.3661   -0.1956
            20  C2y C     6.5405   -2.0879
            21  O7x O     1.0640   -2.0703
            22  O7x O     0.9380   -0.2349
            23  O6a O     1.9803    1.6512
            24  O6a O     3.3905    1.6400
            25  C1b C     7.6859   -1.3384
            26  C6a C     6.9639    0.4366
            27  C2x C     6.8467   -2.8444
            28  C1y C     2.7712   -4.3477
            29  N2x N     3.9511   -3.7319
            30  C1b C     8.0886   -0.6260
            31  O6a O     6.9639    1.2483
            32  O6a O     7.6721    0.0305
            33  C2y C     6.5198   -3.5974
            34  C1z C     3.3595   -4.9117
            35  C1b C     1.9699   -4.4780
            36  C2y C     4.0815   -4.5401
            37  C6a C     8.9071   -0.6191
            38  C1y C     6.8743   -4.3443
            39  N2x N     5.7116   -3.7112
            40  C1b C     3.3526   -5.7303
            41  C6a C     1.6845   -5.2379
            42  C2x C     4.8317   -4.8186
            43  O6a O     9.3092    0.0891
            44  O6a O     9.3195   -1.3280
            45  C2y C     6.2791   -4.8980
            46  C1b C     7.6617   -4.1277
            47  C2y C     5.5640   -4.5125
            48  C1b C     2.6375   -6.1392
            49  O6a O     0.8832   -5.3759
            50  O6a O     2.2002   -5.8676
            51  C1b C     6.2793   -5.6137
            52  C6a C     8.2397   -4.6945
            53  C6a C     2.6341   -6.9612
            54  C1b C     6.8212   -5.8628
            55  O6a O     9.0272   -4.4815
            56  O6a O     8.0369   -5.4897
            57  O6a O     1.9286   -7.3639
            58  O6a O     3.3353   -7.3708
            59  C6a C     6.8221   -6.6154
            60  O6a O     6.1554   -6.9495
            61  O6a O     7.6134   -6.8650
            62  Z   Co    4.7833   -2.9000 #+
            63  C1y C     2.1915   -2.6992
            64  C1a C     3.7666   -5.6208
            65  C1a C     1.5172   -3.5808
BOND        70
            1     2   5 1
            2     2   6 1 #Down
            3     3   7 2
            4     4   8 1
            5     5   9 1 #Up
            6     5  10 1 #Down
            7     6  11 1
            8     7  12 1
            9     7  13 1
            10    8  14 1
            11    9  15 1
            12   11  16 1
            13   12  17 1
            14   12  18 1 #Up
            15   12  19 1 #Down
            16   13  20 1
            17   15  21 1
            18   15  22 2
            19   16  23 1
            20   16  24 2
            21   17  25 1 #Down
            22   18  26 1
            23   20  27 2
            24   14  28 1
            25   14  29 2
            26   25  30 1
            27   26  31 1
            28   26  32 2
            29   27  33 1
            30   28  34 1
            31   28  35 1
            32   29  36 1
            33   30  37 1
            34   33  38 1
            35   33  39 2
            36   34  40 1 #Down
            37   35  41 1
            38   36  42 2
            39   37  43 1
            40   37  44 2
            41   38  45 1
            42   38  46 1
            43   39  47 1
            44   40  48 1
            45   41  49 1
            46   41  50 2
            47   45  51 1
            48   46  52 1
            49   48  53 1
            50   51  54 1
            51   52  55 1
            52   52  56 2
            53   53  57 1
            54   53  58 2
            55   54  59 1
            56   59  60 1
            57   59  61 2
            58    5   8 1
            59   17  20 1
            60   34  36 1
            61   42  47 1
            62   45  47 2
            63   13  62 1
            64    1   2 1
            65    1   3 1
            66   34  64 1 #Up
            67   63  21 1
            68    1   4 2
            69   63  65 1
            70   63   8 1


entry: C11541
name: --- - Cobalt-precorrin 5
formula: C45H53CoN4O16
kcf:
ATOM        66
            1   C2y C     4.0474  -10.4283
            2   C1y C     3.3254  -10.0435
            3   C2x C     4.7942  -10.1498
            4   N2x N     3.9170  -11.2296
            5   C1z C     2.7337  -10.6180
            6   C1b C     3.3358   -9.2284
            7   C2y C     5.5196  -10.4559
            8   C1z C     3.1088  -11.3572
            9   C1x C     2.1527   -9.9353
            10  C1a C     2.2401   -9.0609
            11  C1b C     2.6303   -8.8154
            12  C1z C     6.2209  -10.0401
            13  N1y N     5.6914  -11.2538
            14  C2y C     3.1123  -12.8526
            15  C7x C     1.4000  -10.3106
            16  C6a C     2.6406   -8.0032
            17  C2y C     6.8333  -10.5835
            18  C1b C     6.2175   -9.2147
            19  C1a C     5.4536   -9.3957
            20  C2y C     6.5030  -11.3296
            21  O7x O     1.0265  -11.3120
            22  O7x O     0.9005   -9.4766
            23  O6a O     1.9428   -7.5905
            24  O6a O     3.3530   -7.6017
            25  C1b C     7.6484  -10.5801
            26  C6a C     6.9264   -8.8051
            27  C1x C     6.8092  -12.0861
            28  C1y C     2.7337  -13.5894
            29  N2x N     3.9136  -12.9736
            30  C1b C     8.0511   -9.8677
            31  O6a O     6.9264   -7.9934
            32  O6a O     7.6346   -9.2112
            33  C1z C     6.4823  -12.8391
            34  C1z C     3.3220  -14.1534
            35  C1b C     1.9324  -13.7197
            36  C2y C     4.0440  -13.7818
            37  C6a C     8.8696   -9.8608
            38  C2y C     6.8368  -13.5860
            39  N2x N     5.6741  -12.9529
            40  C1b C     3.3151  -14.9720
            41  C6a C     1.6470  -14.4796
            42  C2x C     4.7942  -14.0603
            43  O6a O     9.2717   -9.1526
            44  O6a O     9.2820  -10.5697
            45  C2y C     6.2416  -14.1397
            46  C1b C     7.6242  -13.3694
            47  C2y C     5.5265  -13.7542
            48  C1b C     2.6000  -15.3809
            49  O6a O     0.8457  -14.6176
            50  O6a O     2.1627  -15.1093
            51  C1b C     6.3209  -14.9513
            52  C6a C     8.2022  -13.9362
            53  C6a C     2.5966  -16.2029
            54  C1b C     7.0670  -15.2920
            55  O6a O     8.9897  -13.7232
            56  O6a O     7.9994  -14.7314
            57  O6a O     1.8911  -16.6056
            58  O6a O     3.2978  -16.6125
            59  C6a C     7.1429  -16.1071
            60  O6a O     6.4720  -16.5746
            61  O6a O     7.8925  -16.4401
            62  Z   Co    4.7458  -12.1417 #+
            63  C1y C     2.1540  -11.9409
            64  C1a C     3.7291  -14.8625
            65  C1a C     1.4797  -12.8225
            66  C1a C     7.2750  -12.6209
BOND        71
            1     2   6 1 #Down
            2     3   7 2
            3     4   8 1
            4     5   9 1 #Up
            5     5  10 1 #Down
            6     6  11 1
            7     7  12 1
            8     7  13 1
            9     8  14 1
            10    9  15 1
            11   11  16 1
            12   12  17 1
            13   12  18 1 #Up
            14   12  19 1 #Down
            15   13  20 1
            16   15  21 1
            17   15  22 2
            18   16  23 1
            19   16  24 2
            20   17  25 1 #Down
            21   18  26 1
            22   20  27 1
            23   14  28 1
            24   14  29 2
            25   25  30 1
            26   26  31 1
            27   26  32 2
            28   27  33 1
            29   28  34 1
            30   28  35 1
            31   29  36 1
            32   30  37 1
            33   33  38 1
            34   33  39 1
            35   34  40 1 #Down
            36   35  41 1
            37   36  42 2
            38   37  43 1
            39   37  44 2
            40   38  45 2
            41   38  46 1
            42   39  47 2
            43   40  48 1
            44   41  49 1
            45   41  50 2
            46   45  51 1
            47   46  52 1
            48   48  53 1
            49   51  54 1
            50   52  55 1
            51   52  56 2
            52   53  57 1
            53   53  58 2
            54   54  59 1
            55   59  60 1
            56   59  61 2
            57    5   8 1
            58   17  20 2
            59   34  36 1
            60   42  47 1
            61   45  47 1
            62   13  62 1
            63    1   2 1
            64    1   3 1
            65   34  64 1 #Up
            66   63  21 1
            67    1   4 2
            68   63  65 1
            69    2   5 1
            70   33  66 1 #Down
            71   63   8 1


entry: C11542
name: --- - Cobalt-precorrin 6
formula: C44H53CoN4O16
kcf:
ATOM        65
            1   C2y C     4.3725  -10.4283
            2   C1y C     3.6505  -10.0435
            3   C2x C     5.1193  -10.1498
            4   N1y N     4.2421  -11.2296
            5   C1z C     3.0588  -10.6180
            6   C1b C     3.6609   -9.2284
            7   C2y C     5.8447  -10.4559
            8   C1z C     3.4339  -11.3572
            9   C1b C     2.1861  -10.0186
            10  C1a C     2.1485   -8.8942
            11  C1b C     2.9554   -8.8154
            12  C1z C     6.5460  -10.0401
            13  N2x N     6.0165  -11.2538
            14  C2y C     3.4374  -12.8526
            15  C6a C     1.3084  -10.3523
            16  C6a C     2.9657   -8.0032
            17  C2y C     7.1584  -10.5835
            18  C1b C     6.5426   -9.2147
            19  C1a C     5.7787   -9.3957
            20  C2y C     6.8281  -11.3296
            21  O6a O     1.3099  -11.2703
            22  O6a O     0.5172   -9.9766
            23  O6a O     2.2679   -7.5905
            24  O6a O     3.6781   -7.6017
            25  C1b C     7.9735  -10.5801
            26  C6a C     7.2515   -8.8051
            27  C1x C     7.1343  -12.0861
            28  C2y C     3.0588  -13.5894
            29  N2x N     4.2387  -12.9736
            30  C1b C     8.3762   -9.8677
            31  O6a O     7.2515   -7.9934
            32  O6a O     7.9597   -9.2112
            33  C1z C     6.8074  -12.8391
            34  C1z C     3.6471  -14.1534
            35  C1b C     2.2575  -13.7197
            36  C2y C     4.3691  -13.7818
            37  C6a C     9.1947   -9.8608
            38  C2y C     7.1619  -13.5860
            39  N2x N     5.9992  -12.9529
            40  C1b C     3.6402  -14.9720
            41  C6a C     1.9721  -14.4796
            42  C1x C     5.1193  -14.0603
            43  O6a O     9.5968   -9.1526
            44  O6a O     9.6071  -10.5697
            45  C2y C     6.5667  -14.1397
            46  C1b C     7.9493  -13.3694
            47  C2y C     5.8516  -13.7542
            48  C1b C     2.9251  -15.3809
            49  O6a O     1.1708  -14.6176
            50  O6a O     2.4878  -15.1093
            51  C1b C     6.5668  -14.8971
            52  C6a C     8.5273  -13.9362
            53  C6a C     2.9217  -16.2029
            54  C1b C     7.2337  -15.2295
            55  O6a O     9.3148  -13.7232
            56  O6a O     8.3245  -14.7314
            57  O6a O     2.2162  -16.6056
            58  O6a O     3.6229  -16.6125
            59  C6a C     7.2346  -15.8988
            60  O6a O     6.6096  -16.5246
            61  O6a O     8.0259  -16.1484
            62  Z   Co    5.0709  -12.1417 #+
            63  C1a C     4.0542  -14.8625
            64  C1a C     7.6001  -12.6209
            65  C1a C     2.7167  -11.7625
BOND        69
            1     2   6 1 #Down
            2     3   7 1
            3     4   8 1
            4     5   9 1 #Up
            5     5  10 1 #Down
            6     6  11 1
            7     7  12 1
            8     7  13 2
            9     8  14 1
            10    9  15 1
            11   11  16 1
            12   12  17 1
            13   12  18 1 #Up
            14   12  19 1 #Down
            15   13  20 1
            16   15  21 1
            17   15  22 2
            18   16  23 1
            19   16  24 2
            20   17  25 1 #Down
            21   18  26 1
            22   20  27 1
            23   14  28 2
            24   14  29 1
            25   25  30 1
            26   26  31 1
            27   26  32 2
            28   27  33 1
            29   28  34 1
            30   28  35 1
            31   29  36 2
            32   30  37 1
            33   33  38 1
            34   33  39 1
            35   34  40 1 #Down
            36   35  41 1
            37   36  42 1
            38   37  43 1
            39   37  44 2
            40   38  45 2
            41   38  46 1
            42   39  47 2
            43   40  48 1
            44   41  49 1
            45   41  50 2
            46   45  51 1
            47   46  52 1
            48   48  53 1
            49   51  54 1
            50   52  55 1
            51   52  56 2
            52   53  57 1
            53   53  58 2
            54   54  59 1
            55   59  60 1
            56   59  61 2
            57    5   8 1
            58   17  20 2
            59   34  36 1
            60   42  47 1
            61   45  47 1
            62    1   2 1
            63    1   3 2
            64   34  63 1 #Up
            65    1   4 1
            66    2   5 1
            67   33  64 1 #Down
            68    8  65 1 #Down
            69    4  62 1


entry: C11543
name: --- - Cobalt-dihydro-precorrin 6
formula: C44H55CoN4O16
kcf:
ATOM        65
            1   C2y C     4.2474  -10.3908
            2   C1y C     3.5254  -10.0060
            3   C2x C     4.9942  -10.1123
            4   N1y N     4.1170  -11.1921
            5   C1z C     2.9337  -10.5805
            6   C1b C     3.5358   -9.1909
            7   C2y C     5.7196  -10.4184
            8   C1z C     3.3088  -11.3197
            9   C1b C     1.9360  -10.0645
            10  C1a C     2.4401   -9.1900
            11  C1b C     2.8303   -8.7779
            12  C1z C     6.4209  -10.0026
            13  N2x N     5.8914  -11.2163
            14  C1y C     3.3123  -12.8151
            15  C6a C     1.3500  -10.4814
            16  C6a C     2.8406   -7.9657
            17  C2y C     7.0333  -10.5460
            18  C1b C     6.4175   -9.1772
            19  C1a C     5.4036   -9.2332
            20  C2y C     6.7030  -11.2921
            21  O6a O     1.3515  -11.3162
            22  O6a O     0.6422   -9.9808
            23  O6a O     2.1428   -7.5530
            24  O6a O     3.5530   -7.5642
            25  C1b C     7.8484  -10.5426
            26  C6a C     7.1264   -8.7676
            27  C1x C     7.0092  -12.0486
            28  C1y C     2.9337  -13.5519
            29  N2x N     4.1136  -12.9361
            30  C1b C     8.2511   -9.8302
            31  O6a O     7.1264   -7.9559
            32  O6a O     7.8346   -9.1737
            33  C1z C     6.6823  -12.8016
            34  C1z C     3.5220  -14.1159
            35  C1b C     2.1324  -13.6822
            36  C2y C     4.2440  -13.7443
            37  C6a C     9.0696   -9.8233
            38  C2y C     7.0368  -13.5485
            39  N2x N     5.8741  -12.9154
            40  C1b C     3.5151  -14.9345
            41  C6a C     1.8470  -14.4421
            42  C1x C     4.9942  -14.0228
            43  O6a O     9.4717   -9.1151
            44  O6a O     9.4820  -10.5322
            45  C2y C     6.4416  -14.1022
            46  C1b C     7.8242  -13.3319
            47  C2y C     5.7265  -13.7167
            48  C1b C     2.8000  -15.3434
            49  O6a O     1.0457  -14.5801
            50  O6a O     2.3627  -15.0718
            51  C1b C     6.4417  -14.8596
            52  C6a C     8.4022  -13.8987
            53  C6a C     2.7966  -16.1654
            54  C1b C     7.2670  -15.2545
            55  O6a O     9.1897  -13.6857
            56  O6a O     8.1994  -14.6939
            57  O6a O     2.0911  -16.5681
            58  O6a O     3.4978  -16.5750
            59  C6a C     7.2762  -16.0696
            60  O6a O     6.5262  -16.6538
            61  O6a O     7.9467  -16.4859
            62  Z   Co    4.9458  -12.1042 #+
            63  C1a C     3.9291  -14.8250
            64  C1a C     7.4750  -12.5834
            65  C1a C     2.2666  -11.9875
BOND        69
            1     3   7 1
            2     4   8 1
            3     5   9 1 #Up
            4     5  10 1 #Down
            5     6  11 1
            6     7  12 1
            7     7  13 2
            8     8  14 1
            9     9  15 1
            10   11  16 1
            11   12  17 1
            12   12  18 1 #Up
            13   12  19 1 #Down
            14   13  20 1
            15   15  21 1
            16   15  22 2
            17   16  23 1
            18   16  24 2
            19   17  25 1 #Down
            20   18  26 1
            21   20  27 1
            22   14  28 1
            23   14  29 1
            24   25  30 1
            25   26  31 1
            26   26  32 2
            27   27  33 1
            28   28  34 1
            29   28  35 1 #Up
            30   29  36 2
            31   30  37 1
            32   33  38 1
            33   33  39 1
            34   34  40 1 #Down
            35   35  41 1
            36   36  42 1
            37   37  43 1
            38   37  44 2
            39   38  45 2
            40   38  46 1
            41   39  47 2
            42   40  48 1
            43   41  49 1
            44   41  50 2
            45   45  51 1
            46   46  52 1
            47   48  53 1
            48   51  54 1
            49   52  55 1
            50   52  56 2
            51   53  57 1
            52   53  58 2
            53   54  59 1
            54   59  60 1
            55   59  61 2
            56    5   8 1
            57   17  20 2
            58   34  36 1
            59   42  47 1
            60   45  47 1
            61    1   2 1
            62    1   3 2
            63   34  63 1 #Up
            64    1   4 1
            65    2   5 1
            66   33  64 1 #Down
            67    4  62 1
            68    8  65 1 #Down
            69    2   6 1 #Down


entry: C11544
name: --- - 2(alpha-D-Mannosyl)-D-glycerate - alpha-Mannosylglycerate
formula: C9H16O9
kcf:
ATOM        18
            1   C1y C     7.9834   -8.8541
            2   O2x O     7.2667   -8.4416
            3   C1y C     6.5511   -8.8560
            4   C1y C     6.5522   -9.6829
            5   C1y C     7.2689  -10.0954
            6   C1y C     7.9845   -9.6810
            7   O6a O     7.2792   -7.6208
            8   C6a C     7.9917   -7.2083
            9   C1c C     8.7042   -7.6208
            10  C1b C     9.4167   -7.2083
            11  O1a O    10.1292   -7.6208
            12  O2a O     8.7000   -8.4458
            13  O6a O     7.9917   -6.3833
            14  O1a O     5.8383  -10.0964
            15  C1b C     5.8361   -8.4445
            16  O1a O     7.2700  -10.9204
            17  O1a O     8.6995  -10.0926
            18  O1a O     5.1167   -8.8500
BOND        18
            1     5   6 1
            2     6   1 1
            3     9  12 1
            4     8  13 2
            5     1   2 1
            6     7   8 1
            7     2   3 1
            8     1  12 1 #Down
            9     8   9 1
            10    4  14 1 #Down
            11    3   4 1
            12    3  15 1 #Up
            13    9  10 1
            14    5  16 1 #Up
            15    4   5 1
            16    6  17 1 #Up
            17   10  11 1
            18   15  18 1


entry: C11545
name: --- - Cobalt-precorrin 8
formula: C45H59CoN4O14
kcf:
ATOM        64
            1   C2y C     4.3724  -10.4116
            2   C1y C     3.6504  -10.0268
            3   C2y C     5.1192  -10.1331
            4   N1y N     4.2420  -11.2129
            5   C1z C     3.0587  -10.6013
            6   C1b C     3.6608   -9.2117
            7   C2y C     5.8446  -10.4392
            8   C1z C     3.4338  -11.3405
            9   C1b C     1.9360  -10.1269
            10  C1a C     2.4776   -9.0025
            11  C1b C     2.9553   -8.7987
            12  C1z C     6.5459  -10.0234
            13  N2x N     6.0164  -11.2371
            14  C1y C     3.4373  -12.8359
            15  C6a C     1.3083  -10.4606
            16  C6a C     2.9656   -7.9865
            17  C2y C     7.1583  -10.5668
            18  C1b C     6.5425   -9.1980
            19  C1a C     7.3202   -9.6707
            20  C2y C     6.8280  -11.3129
            21  O6a O     1.3098  -11.2120
            22  O6a O     0.5172  -10.0849
            23  O6a O     2.2678   -7.5738
            24  O6a O     3.6780   -7.5850
            25  C1b C     7.9734  -10.5634
            26  C6a C     7.2514   -8.7884
            27  C1x C     7.1342  -12.0694
            28  C1y C     3.0587  -13.5727
            29  N2x N     4.2386  -12.9569
            30  C1b C     8.3761   -9.8510
            31  O6a O     7.2514   -7.9767
            32  O6a O     8.1554   -8.7945
            33  C1z C     6.8073  -12.8224
            34  C1z C     3.6470  -14.1367
            35  C1b C     2.2574  -13.7030
            36  C2y C     4.3690  -13.7651
            37  C6a C     9.1946   -9.8441
            38  C2y C     7.1618  -13.5693
            39  N2x N     5.9991  -12.9362
            40  C1b C     3.6401  -14.9553
            41  C6a C     1.9720  -14.4629
            42  C1y C     5.1192  -14.0436
            43  O6a O     9.5967   -9.1359
            44  O6a O     9.6070  -10.5530
            45  C2y C     6.5666  -14.1230
            46  C1a C     7.9867  -13.5902
            47  C2y C     5.8515  -13.7375
            48  C1b C     2.9250  -15.3642
            49  O6a O     1.1707  -14.6009
            50  O6a O     2.4877  -15.0926
            51  C1b C     6.5667  -14.7554
            52  C6a C     2.9216  -16.1862
            53  C1b C     7.1920  -15.0461
            54  O6a O     2.2161  -16.5889
            55  O6a O     3.6228  -16.5958
            56  C6a C     7.4846  -15.7571
            57  O6a O     7.0678  -16.6329
            58  O6a O     8.4050  -15.7567
            59  Z   Co    5.0708  -12.1250 #+
            60  C1a C     4.3583  -15.4666
            61  C1a C     7.6000  -12.6042
            62  C1a C     2.3500  -11.8833
            63  C1a C     5.1359  -14.8684
            64  C1a C     5.1367   -9.3083
BOND        68
            1     4   8 1
            2     5   9 1 #Up
            3     5  10 1 #Down
            4     6  11 1
            5     7  12 1
            6     7  13 2
            7     8  14 1
            8     9  15 1
            9    11  16 1
            10   12  17 1
            11   12  18 1 #Up
            12   12  19 1 #Down
            13   13  20 1
            14   15  21 1
            15   15  22 2
            16   16  23 1
            17   16  24 2
            18   17  25 1 #Down
            19   18  26 1
            20   20  27 1
            21   14  28 1
            22   14  29 1
            23   25  30 1
            24   26  31 1
            25   26  32 2
            26   27  33 1
            27   28  34 1
            28   28  35 1 #Up
            29   29  36 2
            30   30  37 1
            31   33  38 1
            32   33  39 1
            33   34  40 1 #Down
            34   35  41 1
            35   36  42 1
            36   37  43 1
            37   37  44 2
            38   38  45 2
            39   38  46 1
            40   39  47 2
            41   40  48 1
            42   41  49 1
            43   41  50 2
            44   45  51 1
            45   48  52 1
            46   51  53 1
            47   52  54 1
            48   52  55 2
            49   53  56 1
            50   56  57 1
            51   56  58 2
            52    5   8 1
            53   17  20 2
            54   34  36 1
            55   42  47 1
            56   45  47 1
            57    1   2 1
            58    1   3 2
            59   34  60 1 #Up
            60    1   4 1
            61    2   5 1
            62   33  61 1 #Down
            63    4  59 1
            64    8  62 1 #Down
            65    2   6 1 #Down
            66   42  63 1
            67    3   7 1
            68    3  64 1


entry: C11546
name: --- - 2-(beta-D-Glucosyl)-sn-glycerol
formula: C9H18O8
kcf:
ATOM        17
            1   C1y C    17.6391  -14.9023
            2   O2x O    16.9219  -14.4850
            3   C1y C    17.6391  -15.7333
            4   O2a O    18.3564  -14.4850
            5   C1y C    16.2012  -14.9023
            6   C1y C    16.9219  -16.1436
            7   O1a O    18.3564  -16.1436
            8   C1c C    19.1253  -14.1540
            9   C1y C    16.2012  -15.7333
            10  C1b C    15.4874  -14.4850
            11  O1a O    16.9219  -16.9747
            12  C1b C    19.8391  -14.5643
            13  C1b C    19.1319  -13.3298
            14  O1a O    15.4874  -16.1436
            15  O1a O    15.4805  -13.6540
            16  O1a O    19.8357  -15.3919
            17  O1a O    18.4147  -12.9161
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     8   4 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    8  13 1
            13    9  14 1 #Down
            14   10  15 1
            15   12  16 1
            16   13  17 1
            17    6   9 1


entry: C11547
name: --- - 3-(Acyloxy)acyl group of bacterial toxin
formula: C54H89N2O25P2R7
kcf:
ATOM        90
            1   C1y C    15.1583  -13.2031
            2   C1y C    15.8691  -12.7945
            3   C1y C    14.4434  -12.7945
            4   O7a O    15.1583  -14.0322
            5   C1y C    15.8691  -11.9697
            6   N1b N    16.5799  -13.2031
            7   C1y C    14.4434  -11.9697
            8   O2b O    13.7216  -13.2031
            9   C7a C    14.4434  -14.4526
            10  O2x O    15.1583  -11.5492
            11  O2a O    16.5799  -11.5492
            12  C5a C    16.5799  -14.0322
            13  C1b C    13.7216  -11.5492
            14  P1b P    12.8967  -13.1997
            15  C1b C    14.4434  -15.2775
            16  O7a O    13.7292  -14.0322
            17  C1b C    17.2941  -11.1406
            18  C1b C    17.2941  -14.4526
            19  O5a O    15.8691  -14.4526
            20  O2a O    13.7216  -10.7245
            21  O1c O    12.8891  -12.3783
            22  O0  O    12.0677  -13.1997 #-
            23  O3b O    12.8891  -14.0288
            24  C1c C    13.7292  -15.6861
            25  C1y C    18.0167  -11.5569
            26  C1c C    17.3017  -15.2775
            27  C1b C    13.7292  -16.5151
            28  O7a O    13.0108  -15.2775
            29  C1y C    18.0167  -12.3783
            30  O2x O    18.7350  -11.1483
            31  C1b C    16.5875  -15.6861
            32  O7a O    18.0201  -15.6861
            33  C1b C    13.0108  -16.9314
            34  C1y C    18.7350  -12.7945
            35  O1a O    17.2941  -12.7945
            36  C1y C    19.4493  -11.5569
            37  C1b C    16.5875  -16.5074
            38  C1b C    13.0142  -17.7603
            39  C1y C    19.4493  -12.3783
            40  O7a O    18.7350  -13.6236
            41  O2b O    20.1642  -11.1483
            42  C1b C    15.8691  -16.9279
            43  C1b C    12.3000  -18.1690
            44  N1b N    20.1642  -12.7945
            45  C7a C    19.4569  -14.0322
            46  P1b P    20.1642  -10.3193
            47  C1b C    15.8691  -17.7603
            48  C5a C    20.8785  -12.3783
            49  C1b C    19.4569  -14.8612
            50  O7a O    20.1642  -13.6236
            51  O1c O    19.3352  -10.3158
            52  O0  O    20.1566   -9.4944 #-
            53  O3b O    20.9891  -10.3193
            54  C1b C    21.5934  -12.7945
            55  O5a O    20.8750  -11.5492
            56  C1c C    20.1677  -15.2775
            57  C1c C    21.5969  -13.6236
            58  C1b C    20.1677  -16.0988
            59  O1a O    20.8785  -14.8612
            60  C1b C    22.3076  -14.0322
            61  O1a O    20.8785  -14.0322
            62  C1b C    20.8861  -16.5074
            63  C1b C    22.3042  -14.8723
            64  C1b C    20.8861  -17.3365
            65  C1b C    23.0336  -15.2996
            66  C1b C    21.5969  -17.7603
            67  C1b C    23.0336  -16.1397
            68  R   R    13.0113  -10.3161
            69  C7a C    12.3024  -15.6891
            70  O7a O    11.5860  -15.2840
            71  R   R    12.3020  -16.5099
            72  C7a C    18.0218  -16.5069
            73  O7a O    18.7329  -16.9179
            74  R   R    17.3082  -16.9209
            75  C1b C    12.2984  -18.9898
            76  C1b C    11.5831  -19.4009
            77  C1b C    11.5815  -20.2218
            78  C1b C    15.1588  -18.1686
            79  C1b C    15.1588  -18.9895
            80  C1b C    14.4485  -19.4020
            81  C1b C    21.5874  -18.5811
            82  C1b C    22.2929  -18.9976
            83  C1b C    22.2834  -19.8184
            84  C1b C    23.7481  -16.5480
            85  C1b C    23.7481  -17.3689
            86  C1b C    24.4584  -17.7814
            87  R   R    10.8704  -20.6287
            88  R   R    14.4485  -20.2228
            89  R   R    22.9931  -20.2391
            90  R   R    24.4584  -18.6022
BOND        91
            1    15  24 1
            2    25  17 1 #Up
            3    18  26 1
            4    24  27 1
            5    24  28 1
            6    25  29 1
            7    25  30 1
            8    26  31 1
            9    26  32 1
            10   27  33 1
            11   29  34 1
            12   29  35 1 #Down
            13   30  36 1
            14   31  37 1
            15   33  38 1
            16   34  39 1
            17   34  40 1 #Up
            18   36  41 1 #Down
            19   37  42 1
            20   38  43 1
            21   39  44 1 #Down
            22   40  45 1
            23   41  46 1
            24   42  47 1
            25   44  48 1
            26   45  49 1
            27   45  50 2
            28   46  51 1
            29   46  52 1
            30   46  53 2
            31   48  54 1
            32   48  55 2
            33   49  56 1
            34   54  57 1
            35   56  58 1
            36   56  59 1
            37   57  60 1
            38   57  61 1
            39   58  62 1
            40   60  63 1
            41   62  64 1
            42   63  65 1
            43   64  66 1
            44   65  67 1
            45    7  10 1
            46   36  39 1
            47   20  68 1
            48    1   2 1
            49   28  69 1
            50    1   3 1
            51   69  70 2
            52    1   4 1 #Up
            53   69  71 1
            54    2   5 1
            55   32  72 1
            56    2   6 1 #Down
            57   72  73 2
            58    3   7 1
            59   72  74 1
            60    3   8 1 #Down
            61   43  75 1
            62    4   9 1
            63   75  76 1
            64    5  10 1
            65   76  77 1
            66    5  11 1 #Up
            67   47  78 1
            68    6  12 1
            69   78  79 1
            70    7  13 1 #Up
            71   79  80 1
            72    8  14 1
            73   66  81 1
            74    9  15 1
            75   81  82 1
            76    9  16 2
            77   82  83 1
            78   11  17 1
            79   67  84 1
            80   12  18 1
            81   84  85 1
            82   12  19 2
            83   85  86 1
            84   13  20 1
            85   77  87 1
            86   14  21 1
            87   80  88 1
            88   14  22 1
            89   83  89 1
            90   14  23 2
            91   86  90 1


entry: C11548
name: --- - 3-Hydroxyacyl group of bacterial toxin
formula: C52H91N2O23P2R5
kcf:
ATOM        84
            1   C1y C    15.1583  -12.7865
            2   C1y C    15.8691  -12.3779
            3   C1y C    14.4434  -12.3779
            4   O7a O    15.1583  -13.6155
            5   C1y C    15.8691  -11.5530
            6   N1b N    16.5799  -12.7865
            7   C1y C    14.4434  -11.5530
            8   O2b O    13.7216  -12.7865
            9   C7a C    14.4434  -14.0359
            10  O2x O    15.1583  -11.1326
            11  O2a O    16.5799  -11.1326
            12  C5a C    16.5799  -13.6155
            13  C1b C    13.7216  -11.1326
            14  P1b P    12.8967  -12.7831
            15  C1b C    14.4434  -14.8608
            16  O7a O    13.7292  -13.6155
            17  C1b C    17.2941  -10.7240
            18  C1b C    17.2941  -14.0359
            19  O5a O    15.8691  -14.0359
            20  O2a O    13.7216  -10.3078
            21  O1c O    12.8891  -11.9616
            22  O0  O    12.0677  -12.7831 #-
            23  O3b O    12.8891  -13.6121
            24  C1c C    13.7292  -15.2694
            25  C1y C    18.0125  -11.1402
            26  C1c C    17.3017  -14.8608
            27  C1b C    13.7292  -16.0984
            28  O1a O    13.0066  -14.8608
            29  C1y C    18.0125  -11.9616
            30  O2x O    18.7350  -10.7316
            31  C1b C    16.5875  -15.2694
            32  O1a O    18.0159  -15.2694
            33  C1b C    13.0066  -16.5147
            34  C1y C    18.7350  -12.3779
            35  O1a O    17.2941  -12.3779
            36  C1y C    19.4493  -11.1402
            37  C1b C    16.5875  -16.0908
            38  C1b C    13.0100  -17.3436
            39  C1y C    19.4493  -11.9616
            40  O7a O    18.7350  -13.2069
            41  O2b O    20.1642  -10.7316
            42  C1b C    15.8691  -16.5112
            43  C1b C    12.2958  -17.7523
            44  N1b N    20.1642  -12.3779
            45  C7a C    19.4569  -13.6155
            46  P1b P    20.1642   -9.9026
            47  C1b C    15.8691  -17.3436
            48  C5a C    20.8785  -11.9616
            49  C1b C    19.4569  -14.4445
            50  O7a O    20.1642  -13.2069
            51  O1c O    19.3352   -9.8991
            52  O0  O    20.1566   -9.0777 #-
            53  O3b O    20.9891   -9.9026
            54  C1b C    21.5934  -12.3779
            55  O5a O    20.8750  -11.1326
            56  C1c C    20.1677  -14.8608
            57  C1c C    21.5969  -13.2069
            58  C1b C    20.1677  -15.6822
            59  O1a O    20.8785  -14.4445
            60  C1b C    22.3076  -13.6155
            61  O1a O    20.8785  -13.6155
            62  C1b C    20.8861  -16.0908
            63  C1b C    22.3042  -14.4556
            64  C1b C    20.8861  -16.9198
            65  C1b C    23.0336  -14.8829
            66  C1b C    21.5969  -17.3436
            67  C1b C    23.0336  -15.7230
            68  R   R    13.0071   -9.8995
            69  C1b C    12.2942  -18.5732
            70  C1b C    11.5831  -18.9843
            71  C1b C    11.5815  -19.8051
            72  C1b C    15.1588  -17.7520
            73  C1b C    15.1588  -18.5728
            74  C1b C    14.4485  -18.9853
            75  C1b C    21.5874  -18.1644
            76  C1b C    22.2929  -18.5809
            77  C1b C    22.2834  -19.4017
            78  C1b C    23.7439  -16.1314
            79  C1b C    23.7439  -16.9522
            80  C1b C    24.4584  -17.3647
            81  R   R    10.8704  -20.2120
            82  R   R    14.4485  -19.8061
            83  R   R    22.9889  -19.8224
            84  R   R    24.4584  -18.1855
BOND        85
            1    12  18 1
            2    12  19 2
            3    13  20 1
            4    14  21 1
            5    14  22 1
            6    14  23 2
            7    15  24 1
            8    25  17 1 #Up
            9    18  26 1
            10   24  27 1
            11   24  28 1
            12   25  29 1
            13   25  30 1
            14   26  31 1
            15   26  32 1
            16   27  33 1
            17   29  34 1
            18   29  35 1 #Down
            19   30  36 1
            20   31  37 1
            21   33  38 1
            22   34  39 1
            23   34  40 1 #Up
            24   36  41 1 #Down
            25   37  42 1
            26   38  43 1
            27   39  44 1 #Down
            28   40  45 1
            29   41  46 1
            30   42  47 1
            31   44  48 1
            32   45  49 1
            33   45  50 2
            34   46  51 1
            35   46  52 1
            36   46  53 2
            37   48  54 1
            38   48  55 2
            39   49  56 1
            40   54  57 1
            41   56  58 1
            42   56  59 1
            43   57  60 1
            44   57  61 1
            45   58  62 1
            46   60  63 1
            47   62  64 1
            48   63  65 1
            49   64  66 1
            50   65  67 1
            51    7  10 1
            52   36  39 1
            53   20  68 1
            54    1   2 1
            55   43  69 1
            56    1   3 1
            57   69  70 1
            58    1   4 1 #Up
            59   70  71 1
            60    2   5 1
            61   47  72 1
            62    2   6 1 #Down
            63   72  73 1
            64    3   7 1
            65   73  74 1
            66    3   8 1 #Down
            67   66  75 1
            68    4   9 1
            69   75  76 1
            70    5  10 1
            71   76  77 1
            72    5  11 1 #Up
            73   67  78 1
            74    6  12 1
            75   78  79 1
            76    7  13 1 #Up
            77   79  80 1
            78    8  14 1
            79   71  81 1
            80    9  15 1
            81   74  82 1
            82    9  16 2
            83   77  83 1
            84   11  17 1
            85   80  84 1


entry: C11549
name: --- - Poly[(R)-3-hydroxyoctanoate]n - Poly[(R)-3-hydroxyoctanoate]n-x
formula: (C8H14O2)n
kcf:
ATOM        12
            1   C1c C    18.7458   -9.0042
            2   C1b C    19.4625   -9.4167
            3   C4a C    20.1791   -9.0000
            4   Z   *    21.1333   -9.4125
            5   O4a O    20.1773   -8.1708
            6   O1a O    18.0319   -9.4177
            7   C1b C    18.7447   -8.1792
            8   C1b C    18.0297   -7.7677
            9   C1b C    18.0286   -6.9427
            10  C1b C    17.3136   -6.5311
            11  C1a C    17.3124   -5.7061
            12  Z   *    16.8877   -9.0061
BOND        11
            1     1   2 1
            2     1   7 1 #Down
            3     2   3 1
            4     7   8 1
            5     3   4 1
            6     8   9 1
            7     3   5 2
            8     9  10 1
            9    10  11 1
            10    1   6 1
            11    6  12 1


entry: C11550
name: --- - Poly[(R)-3-hydroxyoctanoate]x
formula: (C8H14O2)x
kcf:
ATOM        12
            1   C1c C    16.7541  -15.8459
            2   C1b C    17.4708  -16.2584
            3   C4a C    18.1874  -15.8417
            4   Z   *    19.1416  -16.2542
            5   O4a O    18.1856  -15.0125
            6   O1a O    16.0402  -16.2594
            7   C1b C    16.7530  -15.0209
            8   C1b C    16.0380  -14.6094
            9   C1b C    16.0369  -13.7844
            10  C1b C    15.3219  -13.3728
            11  C1a C    15.3207  -12.5478
            12  Z   *    14.8960  -15.8478
BOND        11
            1     1   2 1
            2     1   7 1 #Down
            3     2   3 1
            4     7   8 1
            5     3   4 1
            6     8   9 1
            7     3   5 2
            8     9  10 1
            9    10  11 1
            10    1   6 1
            11    6  12 1


entry: C11551
name: --- - Poly[(R)-3-hydroxybutanoate]n-x - Poly[(R)-3-hydroxybutanoate]n
formula: (C4H6O2)n
kcf:
ATOM        8
            1   C1c C    17.3958  -14.2167
            2   C1b C    18.1125  -14.6292
            3   C4a C    18.8291  -14.2125
            4   Z   *    19.7833  -14.6250
            5   O4a O    18.8273  -13.3833
            6   O1a O    16.6819  -14.6302
            7   C1a C    17.3947  -13.3917
            8   Z   *    15.5377  -14.2186
BOND        7
            1     3   4 1
            2     3   5 2
            3     1   6 1
            4     1   2 1
            5     1   7 1 #Down
            6     2   3 1
            7     6   8 1


entry: C11552
name: --- - Poly[(R)-3-hydroxybutanoate]x
formula: (C4H6O2)x
kcf:
ATOM        8
            1   C1c C     4.6958   -1.3792
            2   C1b C     5.4125   -1.7917
            3   C4a C     6.1291   -1.3750
            4   Z   *     7.0833   -1.7875
            5   O4a O     6.1273   -0.5458
            6   O1a O     3.9819   -1.7927
            7   C1a C     4.6947   -0.5542
            8   Z   *     2.8377   -1.3811
BOND        7
            1     3   4 1
            2     3   5 2
            3     1   6 1
            4     1   2 1
            5     1   7 1 #Down
            6     2   3 1
            7     6   8 1


entry: C11553
name: --- - "[Heparan sulfate]-glucosamine 3-sulfate"
formula: C6H12NO8S(C12H19NO19S3)n
kcf:
ATOM        52
            1   C1y C    17.0341  -13.3905
            2   C1y C    17.0341  -14.2051
            3   O2a O    17.8245  -12.6139
            4   O2x O    16.3161  -12.9829
            5   C1y C    16.3161  -14.6120
            6   O2a O    17.6865  -14.6878
            7   C1y C    18.7079  -12.1236
            8   C1y C    15.6333  -13.3905
            9   C1y C    15.6333  -14.2051
            10  O1a O    16.3057  -15.5126
            11  S4a S    18.5079  -14.6878
            12  C1y C    18.7079  -11.3125
            13  C1y C    19.4017  -12.5415
            14  C6a C    14.9258  -12.9829
            15  O2a O    14.4457  -15.0954
            16  O1d O    18.5286  -15.5436
            17  O3c O    19.2914  -14.6809
            18  O3c O    18.4837  -13.8422
            19  O2x O    19.4017  -10.9056
            20  C1b C    18.0003  -10.9090
            21  C1y C    20.1128  -12.1236
            22  O1a O    19.4121  -13.2932
            23  O6a O    14.2147  -13.3940
            24  O6a O    14.9223  -12.1650
            25  C1y C    13.7346  -15.5023
            26  C1y C    20.1128  -11.3125
            27  O2a O    17.1823  -10.9090
            28  N1b N    20.8238  -12.5415
            29  O2x O    13.0236  -15.0954
            30  C1y C    13.7346  -16.3203
            31  O1a O    21.2031  -10.9056
            32  S4a S    16.3643  -10.9090
            33  S4a S    21.7246  -12.5415
            34  C1y C    12.3236  -15.5023
            35  C1y C    13.0236  -16.7279
            36  N1a N    14.4078  -16.8865
            37  Z   *    23.0605  -10.0635
            38  O1d O    16.3747  -11.5504
            39  O3c O    16.3643  -10.0876
            40  O3c O    15.5533  -10.9090
            41  O1d O    21.7211  -13.3595
            42  O3c O    22.5391  -12.5415
            43  O3c O    21.7211  -11.7270
            44  C1y C    12.3236  -16.3203
            45  C1b C    11.6194  -15.0954
            46  O2a O    13.0029  -17.5044
            47  O1a O    11.6194  -16.7279
            48  O1a O    10.9971  -15.6195
            49  S4a S    12.9958  -18.2750
            50  O3c O    13.7667  -18.2750
            51  O3c O    12.9917  -19.0458
            52  O1d O    12.2208  -18.2750
BOND        54
            1     2   5 1
            2     2   6 1 #Down
            3     7   3 1 #Down
            4     4   8 1
            5     5   9 1
            6     5  10 1 #Up
            7     6  11 1
            8     7  12 1
            9     7  13 1
            10    8  14 1 #Down
            11    9  15 1
            12   11  16 1
            13   11  17 2
            14   11  18 2
            15   12  19 1
            16   12  20 1 #Up
            17   13  21 1
            18   13  22 1 #Up
            19   14  23 1
            20   14  24 2
            21   25  15 1 #Down
            22   19  26 1
            23   20  27 1
            24   21  28 1 #Down
            25   25  29 1
            26   25  30 1
            27   26  31 1 #Down
            28   27  32 1
            29   28  33 1
            30   29  34 1
            31   30  35 1
            32   30  36 1 #Down
            33   31  37 1
            34   32  38 1
            35   32  39 2
            36   32  40 2
            37   33  41 1
            38   33  42 2
            39   33  43 2
            40   34  44 1
            41   34  45 1 #Up
            42   35  46 1 #Up
            43   44  47 1 #Down
            44   45  48 1
            45    8   9 1
            46   21  26 1
            47   35  44 1
            48   46  49 1
            49    1   2 1
            50   49  50 2
            51    1   3 1 #Up
            52   49  51 2
            53    1   4 1
            54   49  52 1


entry: C11554
formula: C11H19O19P3R2
name:
--- 
- 1-Phosphatidyl-1D-myo-inositol 3,4-bisphosphate
- 1,2-Diacyl-sn-glycero-3-phospho-(1'-myo-inositol-3',4'-bisphosphate)

kcf:
ATOM        35
            1   O1c O    17.6047  -18.0560
            2   P1b P    18.4310  -18.0526
            3   O1c O    19.2552  -18.0526
            4   O2b O    18.4310  -17.2277
            5   O3b O    18.4310  -18.8775
            6   O1a O    19.8638  -14.7384
            7   C1y C    17.7259  -15.1522
            8   C1y C    18.4293  -14.7418
            9   C1y C    17.7259  -15.9866
            10  O2b O    17.0155  -14.7418
            11  C1y C    19.1534  -15.1522
            12  O1a O    18.4293  -13.9170
            13  C1y C    18.4293  -16.4039
            14  O1a O    17.0086  -16.3901
            15  P1b P    16.1905  -14.7556
            16  C1y C    19.1534  -15.9866
            17  O2b O    15.3638  -14.7529
            18  O1c O    16.1967  -13.9318
            19  O3b O    16.2009  -15.5815
            20  O2b O    19.8672  -16.3935
            21  C1b C    15.3638  -13.9274
            22  P1b P    20.6935  -16.3901
            23  C1c C    14.6500  -13.5169
            24  O1c O    21.5177  -16.3901
            25  O1c O    20.6935  -15.5652
            26  O3b O    20.6935  -17.2150
            27  C1b C    14.6500  -12.6956
            28  O7a O    13.9397  -13.9274
            29  O7a O    15.3638  -12.2818
            30  C7a C    13.2251  -13.5127
            31  C7a C    15.3638  -11.4569
            32  O7a O    13.2251  -12.6914
            33  R   R    12.5148  -13.9232
            34  O7a O    14.6459  -11.0500
            35  R   R    16.0824  -11.0458
BOND        35
            1     1   2 1
            2     2   3 1
            3     2   4 1
            4     2   5 2
            5     7   8 1
            6     7   9 1
            7     7  10 1 #Up
            8     8  11 1
            9     8  12 1 #Down
            10    9  13 1
            11    9  14 1 #Up
            12   10  15 1
            13   11  16 1
            14   11   6 1 #Up
            15   13   4 1 #Up
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   16  20 1 #Down
            20   17  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   22  25 1
            25   22  26 2
            26   23  27 1
            27   23  28 1 #Down
            28   27  29 1
            29   28  30 1
            30   29  31 1
            31   30  32 2
            32   30  33 1
            33   31  34 2
            34   31  35 1
            35   13  16 1


entry: C11555
formula: C6H16O18P4
name:
--- 
- 1D-myo-Inositol 1,4,5,6-tetrakisphosphate
- D-myo-Inositol 1,4,5,6-tetrakisphosphate
- Inositol 1,4,5,6-tetrakisphosphate

kcf:
ATOM        28
            1   P1b P    17.6638  -13.6147
            2   O2b O    17.6604  -14.4331
            3   O1c O    16.8447  -13.6181
            4   O1c O    17.6604  -12.7914
            5   O3b O    18.4871  -13.6147
            6   O1a O    17.6604  -17.7170
            7   P1b P    19.2221  -14.4244
            8   O2b O    19.2187  -15.2427
            9   O1c O    18.4030  -14.4278
            10  O1c O    19.2187  -13.6011
            11  O3b O    20.0454  -14.4244
            12  C1y C    18.3773  -15.6572
            13  C1y C    18.3773  -16.4825
            14  C1y C    17.6604  -15.2515
            15  C1y C    17.6604  -16.8986
            16  O2b O    19.0874  -16.8917
            17  C1y C    16.9579  -15.6572
            18  C1y C    16.9579  -16.4825
            19  P1b P    19.9072  -16.8883
            20  O2b O    16.2430  -15.2431
            21  O1a O    16.2479  -16.8883
            22  O1c O    20.7256  -16.8883
            23  O1c O    19.9072  -16.0698
            24  O3b O    19.9072  -17.7115
            25  P1b P    15.4246  -15.2362
            26  O1c O    14.6013  -15.2362
            27  O1c O    15.4280  -14.4129
            28  O3b O    15.4211  -16.0546
BOND        28
            1     1   4 1
            2     1   5 2
            3     1   2 1
            4     1   3 1
            5     7   8 1
            6     7   9 1
            7     7  10 1
            8     7  11 2
            9    12   8 1 #Up
            10   12  13 1
            11   12  14 1
            12   13  15 1
            13   13  16 1 #Down
            14   14  17 1
            15   14   2 1 #Down
            16   15  18 1
            17   15   6 1 #Up
            18   16  19 1
            19   17  20 1 #Up
            20   18  21 1 #Up
            21   19  22 1
            22   19  23 1
            23   19  24 2
            24   20  25 1
            25   25  26 1
            26   25  27 1
            27   25  28 2
            28   17  18 1


entry: C11556
formula: C11H19O19P3R2
name:
--- 
- 1-Phosphatidyl-1D-myo-inositol 3,5-bisphosphate
- 1,2-Diacyl-sn-glycero-3-phospho-(1'-myo-inositol-3',5'-bisphosphate)

kcf:
ATOM        35
            1   O1c O    12.2716  -10.4786
            2   P1b P    13.0979  -10.4752
            3   O1c O    13.9221  -10.4752
            4   O2b O    13.0979   -9.6503
            5   O3b O    13.0979  -11.3001
            6   P1b P    14.6680   -6.3410
            7   O2b O    14.6646   -7.1636
            8   O1c O    13.8447   -6.3444
            9   O1c O    14.6646   -5.5136
            10  O3b O    15.4954   -6.3410
            11  C1y C    13.8190   -7.5780
            12  C1y C    13.8190   -8.4075
            13  C1y C    13.0979   -7.1723
            14  C1y C    13.0979   -8.8278
            15  O1a O    14.5332   -8.8209
            16  C1y C    12.3913   -7.5780
            17  O1a O    13.0979   -6.3498
            18  C1y C    12.3913   -8.4075
            19  O2b O    11.6721   -7.1640
            20  O1a O    11.6771   -8.8175
            21  P1b P    10.8496   -7.1571
            22  O2b O    10.0221   -7.1571
            23  O1c O    10.8530   -6.3296
            24  O3b O    10.8461   -7.9796
            25  C1b C    10.0221   -6.3316
            26  C1c C     9.3083   -5.9211
            27  C1b C     9.3083   -5.0998
            28  O7a O     8.5980   -6.3316
            29  O7a O    10.0221   -4.6860
            30  C7a C     7.8834   -5.9169
            31  C7a C    10.0221   -3.8611
            32  O7a O     7.8834   -5.0956
            33  R   R     7.1731   -6.3274
            34  O7a O     9.3042   -3.4542
            35  R   R    10.7407   -3.4500
BOND        35
            1    11  13 1
            2    12  14 1
            3    12  15 1 #Down
            4    13  16 1
            5    13  17 1 #Down
            6    14  18 1
            7    14   4 1 #Up
            8    16  19 1 #Up
            9    18  20 1 #Up
            10   19  21 1
            11   21  22 1
            12   21  23 1
            13   21  24 2
            14   16  18 1
            15    2   5 2
            16    1   2 1
            17    2   3 1
            18    2   4 1
            19    6   7 1
            20    6   8 1
            21    6   9 1
            22    6  10 2
            23   11   7 1 #Up
            24   11  12 1
            25   22  25 1
            26   25  26 1
            27   26  27 1
            28   26  28 1 #Down
            29   27  29 1
            30   28  30 1
            31   29  31 1
            32   30  32 2
            33   30  33 1
            34   31  34 2
            35   31  35 1


entry: C11557
formula: C11H18O16P2R2
name:
--- 
- 1-Phosphatidyl-1D-myo-inositol 5-phosphate
- 1,2-Diacyl-sn-glycero-3-phospho-(1'-myo-inositol-5'-phosphate)

kcf:
ATOM        31
            1   O1a O    19.4187  -18.0628
            2   P1b P    20.9888  -14.7535
            3   O2b O    20.9854  -15.5761
            4   O1c O    20.1655  -14.7569
            5   O1c O    20.9854  -13.9261
            6   O3b O    21.8163  -14.7535
            7   C1y C    20.1398  -15.9905
            8   C1y C    20.1398  -16.8200
            9   C1y C    19.4187  -15.5848
            10  C1y C    19.4187  -17.2403
            11  O1a O    20.8540  -17.2334
            12  C1y C    18.7121  -15.9905
            13  O1a O    19.4187  -14.7623
            14  C1y C    18.7121  -16.8200
            15  O2b O    17.9930  -15.5765
            16  O1a O    17.9979  -17.2300
            17  P1b P    17.1704  -15.5696
            18  O2b O    16.3430  -15.5696
            19  O1c O    17.1738  -14.7421
            20  O3b O    17.1669  -16.3921
            21  C1b C    16.3430  -14.7441
            22  C1c C    15.6292  -14.3336
            23  C1b C    15.6292  -13.5123
            24  O7a O    14.9189  -14.7441
            25  O7a O    16.3430  -13.0985
            26  C7a C    14.2043  -14.3294
            27  C7a C    16.3430  -12.2736
            28  O7a O    14.2043  -13.5081
            29  R   R    13.4940  -14.7399
            30  O7a O    15.6251  -11.8667
            31  R   R    17.0616  -11.8625
BOND        31
            1     9  13 1 #Down
            2    10  14 1
            3    10   1 1 #Up
            4    12  15 1 #Up
            5    14  16 1 #Up
            6    15  17 1
            7    17  18 1
            8    17  19 1
            9    17  20 2
            10   12  14 1
            11    2   3 1
            12    2   4 1
            13    2   5 1
            14    2   6 2
            15    7   3 1 #Up
            16    7   8 1
            17    7   9 1
            18    8  10 1
            19    8  11 1 #Down
            20    9  12 1
            21   18  21 1
            22   21  22 1
            23   22  23 1
            24   22  24 1 #Down
            25   23  25 1
            26   24  26 1
            27   25  27 1
            28   26  28 2
            29   26  29 1
            30   27  30 2
            31   27  31 1


entry: C11560
name: --- - 1-Carbazol-9-yl-3-(3,5-dimethylpyrazol-1-yl)-propan-2-ol
formula: C20H21N3O
kcf:
ATOM        24
            1   C8y C    15.7768   -8.9867
            2   C8y C    16.2355   -9.6661
            3   C8y C    14.9837   -9.2178
            4   C8x C    16.1355   -8.2454
            5   C8x C    17.0561   -9.6074
            6   N4y N    15.7390  -10.3209
            7   C8y C    14.9596  -10.0419
            8   C8x C    14.2768   -8.7833
            9   C8x C    16.9596   -8.1867
            10  C8x C    17.4217   -8.8661
            11  C8x C    14.2389  -10.4419
            12  C8x C    13.5458   -9.1833
            13  C8x C    13.5286  -10.0109
            14  C1b C    16.1445  -11.0393
            15  C1c C    15.7251  -11.7498
            16  C1b C    16.1306  -12.4682
            17  N4y N    15.7112  -13.1787
            18  O1a O    14.9001  -11.7418
            19  N5x N    14.8900  -13.2554
            20  C8y C    14.7106  -14.0607
            21  C8x C    15.4210  -14.4800
            22  C8y C    16.0395  -13.9340
            23  C1a C    13.9537  -14.3890
            24  C1a C    16.8448  -14.1131
BOND        27
            1     8  12 2
            2    11  13 2
            3     6   7 1
            4     9  10 1
            5    12  13 1
            6     6  14 1
            7     1   2 2
            8    14  15 1
            9     1   3 1
            10   15  16 1
            11    1   4 1
            12   16  17 1
            13    2   5 1
            14   15  18 1
            15    2   6 1
            16    3   7 2
            17    3   8 1
            18    4   9 2
            19   17  19 1
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   22  17 1
            24    5  10 2
            25   20  23 1
            26    7  11 1
            27   22  24 1


entry: C11561
name: --- - 2-(4-Chloro-3,5-dimethylphenoxy)-N-(2-phenyl-2H-benzotriazol-5-yl)- acetamide
formula: C22H19ClN4O2
kcf:
ATOM        29
            1   C8y C    13.3628  -14.1087
            2   C8x C    12.6490  -14.5225
            3   C8x C    14.0801  -14.5225
            4   O2a O    13.3663  -13.2811
            5   C8y C    12.6490  -15.3501
            6   C8y C    14.0801  -15.3501
            7   C1b C    14.0835  -12.8639
            8   C8y C    13.3628  -15.7674
            9   C5a C    14.0835  -12.0363
            10  X   Cl   13.3663  -16.5984
            11  N1b N    14.8042  -11.6225
            12  O5a O    13.3663  -11.6225
            13  C1a C    11.9334  -15.7607
            14  C1a C    14.7952  -15.7615
            15  C8y C    15.5176  -12.0367
            16  C8x C    15.5146  -12.8580
            17  C8x C    16.2281  -13.2722
            18  C8x C    16.2320  -11.6222
            19  C8y C    16.9470  -12.8599
            20  N5x N    17.7319  -13.1172
            21  N4y N    18.2191  -12.4502
            22  C8y C    16.9492  -12.0339
            23  N5x N    17.7314  -11.7787
            24  C8y C    19.0441  -12.4514
            25  C8x C    19.4526  -13.1664
            26  C8x C    20.2776  -13.1675
            27  C8x C    20.6910  -12.4536
            28  C8x C    20.2795  -11.7386
            29  C8x C    19.4545  -11.7375
BOND        32
            1     1   3 2
            2    11  15 1
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6    15  16 1
            7    16  17 2
            8    17  19 1
            9    22  18 1
            10   18  15 2
            11    4   7 1
            12    5   8 1
            13    7   9 1
            14   22  19 1
            15   19  20 2
            16   20  21 1
            17   21  23 1
            18    8  10 1
            19    9  11 1
            20   22  23 2
            21    9  12 2
            22   21  24 1
            23    6   8 2
            24    5  13 1
            25    1   2 1
            26    6  14 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   29  24 1


entry: C11562
name: --- - N-[2-(4-Chloro-phenyl)-acetyl]-N'-(4,7-dimethyl-quinazolin-2-yl)- guanidine
formula: C19H18ClN5O
kcf:
ATOM        26
            1   C8x C    13.7875  -14.5083
            2   C8y C    13.7875  -15.3375
            3   C8x C    14.5079  -15.7500
            4   C8x C    14.5079  -14.0917
            5   C8y C    15.2241  -14.5083
            6   C8y C    15.2205  -15.3375
            7   N5x N    15.9373  -15.7530
            8   C8y C    15.9444  -14.0948
            9   N5x N    16.6571  -14.5144
            10  C8y C    16.6555  -15.3461
            11  C1a C    13.0691  -15.7504
            12  C1a C    15.9479  -13.2656
            13  N1b N    17.3721  -15.7622
            14  C2c C    18.0928  -15.3533
            15  N1a N    18.8093  -15.7694
            16  N2b N    18.0969  -14.5241
            17  C5a C    18.8176  -14.1111
            18  C1b C    18.8218  -13.2819
            19  O5a O    19.5342  -14.5313
            20  C8y C    18.1052  -12.8658
            21  C8x C    18.1106  -12.0403
            22  C8x C    17.3940  -11.6201
            23  C8y C    16.6733  -12.0331
            24  C8x C    16.6692  -12.8623
            25  C8x C    17.3857  -13.2784
            26  X   Cl   15.9609  -11.6129
BOND        28
            1     7  10 2
            2    10  13 1
            3     9   8 2
            4    13  14 1
            5     8   5 1
            6    14  15 1
            7     5   4 1
            8    14  16 2
            9     4   1 2
            10   16  17 1
            11    1   2 1
            12   17  18 1
            13    2   3 2
            14   17  19 2
            15    9  10 1
            16   18  20 1
            17    3   6 1
            18    5   6 2
            19    2  11 1
            20    6   7 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   24  25 2
            26   25  20 1
            27    8  12 1
            28   23  26 1


entry: C11563
name: --- - 1-Benzyl-7,8-dimethoxy-3-phenyl-3H-pyrazolo[3,4-c]isoquinoline
formula: C25H21N3O2
kcf:
ATOM        30
            1   C8y C    15.5135  -13.0349
            2   C8x C    16.2307  -12.6211
            3   C8y C    15.5100  -13.8659
            4   C8x C    14.7962  -12.6177
            5   N5x N    16.9480  -13.0418
            6   C8x C    14.7962  -14.2763
            7   C8y C    14.0755  -13.0349
            8   C8y C    14.0755  -13.8659
            9   O2a O    13.3617  -12.6246
            10  O2a O    13.3617  -14.2797
            11  C1a C    12.6481  -13.0385
            12  C1a C    12.6465  -13.8685
            13  N4y N    17.5498  -14.4340
            14  C8y C    16.9445  -13.8728
            15  C8y C    16.2237  -14.2763
            16  C8y C    16.3863  -15.0865
            17  N5x N    17.2070  -15.1809
            18  C8y C    18.3569  -14.2717
            19  C8x C    18.9009  -14.8919
            20  C8x C    19.7100  -14.7309
            21  C8x C    19.9751  -13.9497
            22  C8x C    19.4311  -13.3294
            23  C8x C    18.6220  -13.4904
            24  C1b C    15.8277  -15.6937
            25  C8y C    16.0743  -16.4810
            26  C8x C    15.5143  -17.0841
            27  C8x C    15.7609  -17.8714
            28  C8x C    16.5660  -18.0515
            29  C8x C    17.1246  -17.4443
            30  C8x C    16.8780  -16.6570
BOND        34
            1     2   5 2
            2     3   6 1
            3     3  15 1
            4    13  14 1
            5    15  16 1
            6    16  17 2
            7    17  13 1
            8     4   7 2
            9     5  14 1
            10    6   8 2
            11    7   9 1
            12    8  10 1
            13    7   8 1
            14   18  19 2
            15   19  20 1
            16   20  21 2
            17   21  22 1
            18   22  23 2
            19   23  18 1
            20   13  18 1
            21   16  24 1
            22    9  11 1
            23   24  25 1
            24    1   2 1
            25   10  12 1
            26   14  15 2
            27    1   3 2
            28    1   4 1
            29   25  26 2
            30   26  27 1
            31   27  28 2
            32   28  29 1
            33   29  30 2
            34   30  25 1


entry: C11564
name: --- - N-(3-Benzooxazol-2-yl-4-hydroxy-phenyl)-2-p-tolyloxyacetamide
formula: C22H18N2O4
kcf:
ATOM        28
            1   C8x C    12.5783  -14.1653
            2   C8x C    11.8621  -14.5749
            3   C8x C    11.8596  -15.4056
            4   C8x C    12.5712  -15.8230
            5   O2x O    14.0794  -14.3370
            6   C8y C    13.2961  -14.5822
            7   C8y C    13.2896  -15.4039
            8   N5x N    14.0699  -15.6655
            9   C8y C    14.5576  -15.0021
            10  C8y C    15.3868  -15.0064
            11  C8y C    15.7909  -15.7270
            12  C8x C    16.6201  -15.7313
            13  C8x C    17.0406  -15.0149
            14  C8y C    16.6277  -14.2941
            15  C8x C    15.7985  -14.2897
            16  O1a O    15.3730  -16.4424
            17  N1b N    17.0482  -13.5777
            18  C5a C    17.8773  -13.5820
            19  O5a O    18.2936  -12.8656
            20  C1b C    18.2860  -14.3029
            21  O2a O    19.1152  -14.3073
            22  C8y C    19.5280  -15.0281
            23  C8x C    19.1064  -15.7399
            24  C8x C    19.5193  -16.4607
            25  C8y C    20.3484  -16.4651
            26  C8x C    20.7647  -15.7487
            27  C8x C    20.3560  -15.0279
            28  C1a C    20.7571  -17.1859
BOND        31
            1    11  12 1
            2    12  13 2
            3    13  14 1
            4    14  15 2
            5    15  10 1
            6     4   7 1
            7    11  16 1
            8     5   6 1
            9    14  17 1
            10    7   8 1
            11   17  18 1
            12    8   9 2
            13   18  19 2
            14    9   5 1
            15   18  20 1
            16    6   1 1
            17   20  21 1
            18    9  10 1
            19   21  22 1
            20    6   7 2
            21    1   2 2
            22    2   3 1
            23    3   4 2
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   27  22 1
            30   10  11 2
            31   25  28 1


entry: C11565
name: --- - 8-Allyl-2-phenyl-8H-1,3a,8-triaza-cyclopenta[a]indene
formula: C18H15N3
kcf:
ATOM        21
            1   C8x C    14.2491  -13.7611
            2   C8x C    13.5246  -14.1749
            3   C8x C    13.5221  -15.0097
            4   C8x C    14.2420  -15.4271
            5   N4y N    15.7578  -15.2623
            6   C8y C    14.9788  -14.1948
            7   C8y C    14.9831  -15.0122
            8   N4y N    15.7546  -13.9400
            9   C8y C    16.2362  -14.5956
            10  N5x N    17.0077  -14.3374
            11  C8y C    17.0017  -13.5248
            12  C8x C    16.2268  -13.2818
            13  C8y C    17.6667  -13.0333
            14  C8x C    18.4311  -13.3675
            15  C8x C    19.1034  -12.8736
            16  C8x C    19.0112  -12.0455
            17  C8x C    18.2468  -11.7112
            18  C8x C    17.5745  -12.2051
            19  C1b C    16.0158  -16.0543
            20  C2b C    15.4620  -16.6737
            21  C2a C    15.7241  -17.4657
BOND        24
            1     1   2 2
            2     8   9 1
            3     9  10 2
            4    10  11 1
            5    11  12 2
            6    12   8 1
            7     2   3 1
            8     5   9 1
            9     8   6 1
            10    6   7 2
            11    7   5 1
            12    3   4 2
            13   13  14 2
            14   14  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 2
            18   18  13 1
            19   11  13 1
            20    4   7 1
            21    5  19 1
            22    6   1 1
            23   19  20 1
            24   20  21 2


entry: C11566
name: --- - 3-(4-Chloro-benzyl)-5-(2-methoxy-phenyl)-[1,2,4]oxadiazole
formula: C16H13ClN2O2
kcf:
ATOM        21
            1   C8y C    13.6250  -15.1000
            2   C8x C    13.6250  -14.2708
            3   C8x C    14.3454  -13.8583
            4   C8y C    15.0574  -14.2708
            5   C8x C    15.0574  -15.1000
            6   C8x C    14.3454  -15.5167
            7   C1b C    15.7763  -13.8589
            8   C8y C    16.4582  -14.3288
            9   X   Cl   12.9066  -15.5170
            10  N5x N    17.1247  -13.8353
            11  C8y C    17.7995  -14.3175
            12  N5x N    16.7124  -15.1094
            13  O2x O    17.5391  -15.1078
            14  C8y C    18.5191  -13.9057
            15  C8x C    18.5171  -13.0774
            16  C8x C    19.2366  -12.6623
            17  C8x C    19.9502  -13.0805
            18  C8x C    19.9484  -13.9097
            19  C8y C    19.2330  -14.3206
            20  O2a O    19.2299  -15.1498
            21  C1a C    19.9429  -15.5691
BOND        23
            1     4   5 1
            2     8  10 1
            3    11  13 1
            4    12   8 2
            5    12  13 1
            6     5   6 2
            7     6   1 1
            8    11  14 1
            9     4   7 1
            10    1   2 2
            11    7   8 1
            12    2   3 1
            13    1   9 1
            14   14  15 2
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   19  14 1
            20   10  11 2
            21   19  20 1
            22    3   4 2
            23   20  21 1


entry: C11567
name: --- - 2-Phenethylsulfanyl-5,6,7,8-tetrahydro-benzo[4,5]thieno[2,3- d]pyrimidin-4-ylamine
formula: C18H19N3S2
kcf:
ATOM        23
            1   C1x C    12.4125  -13.5167
            2   C1x C    12.4125  -14.3458
            3   C1x C    13.1329  -14.7583
            4   C1x C    13.1329  -13.1000
            5   C8y C    13.8490  -13.5167
            6   C8y C    13.8456  -14.3478
            7   S2x S    14.6352  -14.6067
            8   C8y C    14.6408  -13.2602
            9   C8y C    15.1240  -13.9356
            10  N5x N    15.9489  -13.8564
            11  C8y C    16.2907  -13.1017
            12  N5x N    15.8075  -12.4264
            13  C8y C    14.9825  -12.5056
            14  N1a N    14.5033  -11.8341
            15  S2a S    17.1160  -13.0225
            16  C1b C    17.5994  -13.6982
            17  C1b C    18.4248  -13.6189
            18  C8y C    18.9040  -14.2946
            19  C8x C    18.5594  -15.0448
            20  C8x C    19.0386  -15.7163
            21  C8x C    19.8640  -15.6370
            22  C8x C    20.2101  -14.8821
            23  C8x C    19.7267  -14.2105
BOND        26
            1     8   9 2
            2     9  10 1
            3    10  11 2
            4    11  12 1
            5    12  13 2
            6    13   8 1
            7     5   6 2
            8    13  14 1
            9     6   7 1
            10   11  15 1
            11    7   9 1
            12   15  16 1
            13    8   5 1
            14   16  17 1
            15    3   6 1
            16   17  18 1
            17    5   4 1
            18    4   1 1
            19    1   2 1
            20    2   3 1
            21   18  19 2
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   23  18 1


entry: C11568
name: --- - (5,12,13-Triaza-indeno[1,2-b]anthracen-13-yl)-acetic acid ethyl ester
formula: C22H17N3O2
kcf:
ATOM        27
            1   C8y C    14.3745  -14.3297
            2   C8y C    14.3779  -13.5022
            3   C8x C    15.0883  -14.7470
            4   C8x C    13.6607  -14.7435
            5   C8x C    15.0951  -13.0884
            6   C8x C    13.6607  -13.0849
            7   C8y C    15.8055  -14.3332
            8   C8x C    12.9400  -14.3297
            9   C8y C    15.8124  -13.5091
            10  C8x C    12.9400  -13.5022
            11  N5x N    16.5193  -14.7539
            12  N5x N    16.5331  -13.0987
            13  C8y C    17.2469  -13.5194
            14  C8y C    17.2405  -14.3491
            15  N4y N    18.0276  -14.6116
            16  C8y C    18.0379  -13.2691
            17  C8y C    18.5155  -13.9442
            18  C8x C    19.3391  -13.8682
            19  C8x C    19.6850  -13.1170
            20  C8x C    19.2073  -12.4418
            21  C8x C    18.3838  -12.5178
            22  C1b C    18.2784  -15.3975
            23  C7a C    17.7231  -16.0077
            24  O7a O    17.9738  -16.7936
            25  C1b C    17.4185  -17.4038
            26  O7a O    16.9170  -15.8318
            27  C1a C    17.6692  -18.1898
BOND        31
            1     8  10 2
            2     1   2 1
            3     1   3 1
            4    13  14 1
            5    14  15 1
            6    15  17 1
            7    16  13 1
            8     1   4 2
            9     2   5 1
            10    2   6 2
            11    3   7 2
            12    4   8 1
            13    5   9 2
            14   16  17 2
            15   17  18 1
            16   18  19 2
            17   19  20 1
            18   20  21 2
            19   21  16 1
            20    6  10 1
            21   15  22 1
            22    7  11 1
            23   22  23 1
            24    9  12 1
            25   23  24 1
            26   11  14 2
            27   24  25 1
            28   12  13 2
            29   23  26 2
            30    7   9 1
            31   25  27 1


entry: C11569
name: --- - 2,2'-(1-phenyl-1H-1,2,4-triazole-3,5-diyl)bis-phenol
formula: C20H15N3O2
kcf:
ATOM        25
            1   N4y N    16.7292  -14.1416
            2   C8y C    16.0541  -14.6264
            3   N5x N    16.3052  -15.4175
            4   C8y C    17.1355  -15.4203
            5   N5x N    17.3922  -14.6310
            6   C8y C    16.7295  -13.3147
            7   C8x C    17.4460  -12.9058
            8   C8x C    17.4502  -12.0767
            9   C8x C    16.7379  -11.6564
            10  C8x C    16.0171  -12.0694
            11  C8x C    16.0130  -12.8986
            12  C8y C    15.2671  -14.3670
            13  C8x C    15.1004  -13.5549
            14  C8x C    14.3131  -13.2911
            15  C8x C    13.6926  -13.8437
            16  C8x C    13.8594  -14.6558
            17  C8y C    14.6466  -14.9154
            18  C8y C    17.6215  -16.0907
            19  C8x C    17.2798  -16.8477
            20  C8x C    17.7672  -17.5206
            21  C8x C    18.5920  -17.4323
            22  C8x C    18.9296  -16.6795
            23  C8y C    18.4464  -16.0066
            24  O1a O    18.7839  -15.2497
            25  O1a O    14.8133  -15.7275
BOND        28
            1     2   3 2
            2     1   2 1
            3     3   4 1
            4     4   5 2
            5     5   1 1
            6    12  13 2
            7    13  14 1
            8    14  15 2
            9    15  16 1
            10   16  17 2
            11   17  12 1
            12    2  12 1
            13    6   7 2
            14    7   8 1
            15    8   9 2
            16    9  10 1
            17   10  11 2
            18   11   6 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   23  18 1
            25    4  18 1
            26    1   6 1
            27   23  24 1
            28   17  25 1


entry: C11570
name: --- - 2-(2-Chloro-phenyl)-5-(5-methylthiophen-2-yl)-[1,3,4]oxadiazole
formula: C13H9ClN2OS
kcf:
ATOM        18
            1   O2x O    16.0375  -13.7249
            2   C8y C    15.3666  -14.2056
            3   N5x N    15.6177  -14.9925
            4   N5x N    16.4438  -14.9953
            5   C8y C    16.7005  -14.2102
            6   C8y C    14.5838  -13.9462
            7   C8x C    14.4171  -13.1382
            8   C8x C    13.6340  -12.8786
            9   C8x C    13.0176  -13.4270
            10  C8x C    13.1844  -14.2350
            11  C8y C    13.9674  -14.4946
            12  C8y C    17.4877  -13.9597
            13  S2x S    18.1533  -14.4477
            14  C8y C    18.8228  -13.9641
            15  C8x C    18.5684  -13.1781
            16  C8x C    17.7425  -13.1786
            17  X   Cl   14.1342  -15.3026
            18  C1a C    19.6070  -14.2207
BOND        20
            1     7   8 1
            2     8   9 2
            3     9  10 1
            4    10  11 2
            5    11   6 1
            6     2   6 1
            7    13  14 1
            8     2   3 2
            9     1   2 1
            10    3   4 1
            11    4   5 2
            12   12  13 1
            13   14  15 2
            14   15  16 1
            15   16  12 2
            16    5  12 1
            17    5   1 1
            18   11  17 1
            19    6   7 2
            20   14  18 1


entry: C11571
name: --- - 2-p-Tolyl-5,6,7,8-tetrahydrobenzo[d]imidazo[2,1-b]thiazole
formula: C16H16N2S
kcf:
ATOM        19
            1   C1x C    13.2250  -13.0874
            2   C1x C    13.2250  -12.2624
            3   C1x C    13.9412  -11.8499
            4   C1x C    13.9412  -13.4999
            5   C8y C    14.6532  -13.0874
            6   C8y C    14.6498  -12.2604
            7   S2x S    15.4353  -12.0015
            8   N5x N    16.7154  -12.9189
            9   C8y C    15.9254  -12.6655
            10  N4y N    15.4408  -13.3397
            11  C8x C    15.9336  -14.0083
            12  C8y C    16.7211  -13.7449
            13  C8y C    17.3920  -14.2204
            14  C8x C    17.3121  -15.0415
            15  C8x C    17.9833  -15.5213
            16  C8y C    18.7343  -15.1799
            17  C8x C    18.8142  -14.3588
            18  C8x C    18.1431  -13.8790
            19  C1a C    19.4055  -15.6597
BOND        22
            1     1   2 1
            2     2   3 1
            3     3   6 1
            4     5   4 1
            5     8   9 2
            6    10  11 1
            7    11  12 2
            8    12   8 1
            9     5   6 2
            10    6   7 1
            11    7   9 1
            12   10   5 1
            13    4   1 1
            14    9  10 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  13 1
            21   12  13 1
            22   16  19 1


entry: C11572
formula: C11H16N3O7R2(C12H20O11)n
name:
--- 
- Glycoprotein with the oligosaccharide chain attached by N-glycosyl linkage to protein L-asparagine

kcf:
ATOM        47
            1   C1y C    15.0680  -13.5775
            2   C1y C    14.3598  -13.9891
            3   O2a O    16.1944  -14.5891
            4   C1y C    15.0757  -12.7573
            5   O2x O    13.6588  -13.5827
            6   C1b C    14.3686  -14.8173
            7   C1y C    16.8640  -15.0855
            8   C1y C    14.3589  -12.3495
            9   O1a O    15.7953  -12.3473
            10  C1y C    13.6466  -12.7653
            11  O1a O    13.6504  -15.2376
            12  O2x O    16.8680  -15.9125
            13  C1y C    17.5726  -14.6718
            14  O1a O    14.3498  -11.5223
            15  N1b N    12.9236  -12.3470
            16  C1y C    17.5754  -16.3063
            17  C1y C    18.2880  -15.0853
            18  O1a O    17.5682  -13.8388
            19  C1y C    18.2799  -15.8968
            20  C1b C    17.5740  -17.1363
            21  O1a O    19.0091  -14.6676
            22  O2a O    18.9979  -16.3072
            23  O1a O    16.8552  -17.5545
            24  C1y C    19.7204  -16.7193
            25  O2x O    19.7239  -17.5369
            26  C1y C    20.4291  -16.3056
            27  C1y C    20.4337  -17.9431
            28  C1y C    21.1414  -16.7136
            29  O1a O    20.4316  -15.4755
            30  C1y C    21.1423  -17.5336
            31  C1b C    20.4337  -18.7715
            32  O1a O    21.8508  -16.2852
            33  O1a O    21.8600  -17.9483
            34  O1a O    19.7114  -19.1918
            35  Z   *    22.4782  -19.0227
            36  C1c C    10.7697  -11.9332
            37  C5a C    10.0517  -12.3470
            38  C1b C    11.4876  -12.3470
            39  N1b N    10.7697  -11.1049
            40  N1b N     9.3345  -11.9332
            41  O5a O    10.0517  -13.1753
            42  C5a C    12.2056  -11.9332
            43  C5a C    10.0517  -10.6904
            44  R   R     8.6165  -12.3470
            45  O5a O    12.2056  -11.1049
            46  O5a O    10.0517   -9.8586
            47  R   R     9.3345  -11.1049
BOND        49
            1     7  13 1
            2     8  14 1 #Down
            3    10  15 1 #Down
            4    12  16 1
            5    13  17 1
            6    13  18 1 #Down
            7    16  19 1
            8    16  20 1 #Up
            9    17  21 1 #Up
            10   19  22 1 #Down
            11   20  23 1
            12   24  22 1 #Down
            13   24  25 1
            14   24  26 1
            15   25  27 1
            16   26  28 1
            17   26  29 1 #Down
            18   27  30 1
            19   27  31 1 #Up
            20   28  32 1 #Up
            21   30  33 1 #Down
            22   31  34 1
            23   33  35 1
            24    8  10 1
            25   17  19 1
            26   28  30 1
            27    1   2 1
            28    1   3 1
            29    1   4 1
            30    2   5 1
            31    2   6 1 #Up
            32    7   3 1 #Down
            33    4   8 1
            34    4   9 1 #Up
            35    5  10 1
            36    6  11 1
            37    7  12 1
            38   36  37 1
            39   36  38 1
            40   36  39 1 #Up
            41   37  40 1
            42   37  41 2
            43   38  42 1
            44   39  43 1
            45   40  44 1
            46   42  15 1
            47   42  45 2
            48   43  46 2
            49   43  47 1


entry: C11573
name: --- - 6,8-Di-DMA-chrysin - 6,8-Di-(3,3-dimethylallyl)chrysin - 6,8-Di-(3,3-DMA)chrysin
formula: C25H26O4
kcf:
ATOM        29
            1   C8y C    15.2333  -14.9167
            2   C8y C    15.2333  -15.7459
            3   C8y C    15.9495  -16.1625
            4   C8y C    15.9495  -14.5042
            5   C8y C    16.6657  -14.9167
            6   C8y C    16.6622  -15.7459
            7   C8y C    17.3790  -16.1655
            8   C8x C    18.0994  -15.7520
            9   C8y C    18.1030  -14.9228
            10  O2x O    17.3861  -14.5072
            11  C8y C    18.8167  -14.5042
            12  C8x C    19.5381  -14.9094
            13  C8x C    20.2518  -14.4907
            14  C8x C    20.2441  -13.6628
            15  C8x C    19.5226  -13.2535
            16  C8x C    18.8090  -13.6762
            17  O5x O    17.3708  -16.9917
            18  O1a O    15.9417  -16.9917
            19  O1a O    14.5149  -14.5038
            20  C1b C    15.9506  -13.6750
            21  C2b C    16.6697  -13.2593
            22  C2c C    16.6708  -12.4301
            23  C1a C    17.3899  -12.0185
            24  C1a C    15.9527  -12.0167
            25  C1b C    14.5181  -16.1572
            26  C2b C    13.8044  -15.7435
            27  C2c C    13.0892  -16.1548
            28  C1a C    12.3754  -15.7411
            29  C1a C    13.0878  -16.9798
BOND        31
            1    15  16 2
            2    16  11 1
            3     5   6 2
            4     7  17 2
            5     6   7 1
            6     3  18 1
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10   10   5 1
            11    1  19 1
            12    9  11 1
            13    4  20 1
            14    1   2 1
            15   20  21 1
            16    2   3 2
            17   21  22 2
            18    3   6 1
            19   22  23 1
            20    5   4 1
            21   22  24 1
            22    4   1 2
            23    2  25 1
            24   11  12 2
            25   25  26 1
            26   12  13 1
            27   26  27 2
            28   13  14 2
            29   27  28 1
            30   14  15 1
            31   27  29 1


entry: C11574
name: --- - 6-Geranylchrysin
formula: C25H26O4
kcf:
ATOM        29
            1   C8y C    16.6625  -13.8834
            2   C8y C    16.6625  -14.7125
            3   C8y C    17.3787  -15.1292
            4   C8x C    17.3787  -13.4709
            5   C8y C    18.0948  -13.8834
            6   C8y C    18.0913  -14.7125
            7   C8y C    18.8082  -15.1322
            8   C8x C    19.5286  -14.7186
            9   C8y C    19.5322  -13.8895
            10  O2x O    18.8153  -13.4739
            11  C8y C    20.2458  -13.4709
            12  C8x C    20.9673  -13.8761
            13  C8x C    21.6810  -13.4574
            14  C8x C    21.6733  -12.6295
            15  C8x C    20.9518  -12.2201
            16  C8x C    20.2381  -12.6429
            17  O5x O    18.8000  -15.9584
            18  O1a O    17.3709  -15.9584
            19  O1a O    15.9440  -13.4705
            20  C1b C    15.9473  -15.1239
            21  C2b C    15.2335  -14.7102
            22  C2c C    14.5184  -15.1215
            23  C1b C    13.8046  -14.7078
            24  C1a C    14.5170  -15.9465
            25  C1b C    13.0894  -15.1191
            26  C2b C    12.3756  -14.7054
            27  C2c C    11.6605  -15.1167
            28  C1a C    10.9467  -14.7031
            29  C1a C    11.6591  -15.9417
BOND        31
            1    15  16 2
            2    16  11 1
            3     5   6 2
            4     7  17 2
            5     6   7 1
            6     3  18 1
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10   10   5 1
            11    1  19 1
            12    9  11 1
            13    2  20 1
            14    1   2 1
            15   20  21 1
            16    2   3 2
            17   21  22 2
            18    3   6 1
            19   22  23 1
            20    5   4 1
            21   22  24 1
            22    4   1 2
            23   23  25 1
            24   11  12 2
            25   25  26 1
            26   12  13 1
            27   26  27 2
            28   13  14 2
            29   27  28 1
            30   14  15 1
            31   27  29 1


entry: C11575
name: --- - 8-Geranylchrysin
formula: C25H26O4
kcf:
ATOM        29
            1   C8y C    14.1750  -15.3209
            2   C8x C    14.1750  -16.1500
            3   C8y C    14.8912  -16.5667
            4   C8y C    14.8912  -14.9084
            5   C8y C    15.6073  -15.3209
            6   C8y C    15.6038  -16.1500
            7   C8y C    16.3207  -16.5697
            8   C8x C    17.0411  -16.1561
            9   C8y C    17.0447  -15.3270
            10  O2x O    16.3278  -14.9114
            11  C8y C    17.7583  -14.9084
            12  C8x C    18.4798  -15.3136
            13  C8x C    19.1935  -14.8949
            14  C8x C    19.1858  -14.0670
            15  C8x C    18.4643  -13.6576
            16  C8x C    17.7506  -14.0804
            17  O5x O    16.3125  -17.3959
            18  O1a O    14.8834  -17.3959
            19  O1a O    13.4565  -14.9080
            20  C1b C    14.8922  -14.0792
            21  C2b C    15.6114  -13.6634
            22  C2c C    15.6124  -12.8343
            23  C1b C    16.3316  -12.4227
            24  C1a C    14.8943  -12.4209
            25  C1b C    16.3347  -11.5977
            26  C2b C    17.0507  -11.1879
            27  C2c C    17.0539  -10.3629
            28  C1a C    17.7699   -9.9531
            29  C1a C    16.3410   -9.9477
BOND        31
            1    15  16 2
            2    16  11 1
            3     5   6 2
            4     7  17 2
            5     6   7 1
            6     3  18 1
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10   10   5 1
            11    1  19 1
            12    9  11 1
            13    4  20 1
            14    1   2 1
            15   20  21 1
            16    2   3 2
            17   21  22 2
            18    3   6 1
            19   22  23 1
            20    5   4 1
            21   22  24 1
            22    4   1 2
            23   23  25 1
            24   11  12 2
            25   25  26 1
            26   12  13 1
            27   26  27 2
            28   13  14 2
            29   27  28 1
            30   14  15 1
            31   27  29 1


entry: C11576
name: --- - 6-(3,3-DMA)galangin - 6-(3,3-Dimethylallyl)galangin
formula: C20H18O5
kcf:
ATOM        25
            1   C8y C    15.2375  -15.0292
            2   C8y C    15.2375  -15.8584
            3   C8y C    15.9578  -16.2709
            4   C8x C    15.9578  -14.6125
            5   C8y C    16.6740  -15.0292
            6   C8y C    16.6705  -15.8584
            7   C8y C    17.3874  -16.2739
            8   C8y C    18.1036  -15.8645
            9   C8y C    18.1072  -15.0353
            10  O2x O    17.3945  -14.6155
            11  C8y C    18.8208  -14.6125
            12  C8x C    19.5423  -15.0219
            13  C8x C    20.2560  -14.5990
            14  C8x C    20.2483  -13.7712
            15  C8x C    19.5268  -13.3660
            16  C8x C    18.8131  -13.7846
            17  O5x O    17.3792  -17.1000
            18  O1a O    15.9500  -17.1000
            19  O1a O    14.5190  -14.6122
            20  C1b C    14.5190  -16.2712
            21  C2b C    13.8002  -15.8591
            22  C2c C    13.0818  -16.2720
            23  C1a C    12.3671  -15.8599
            24  C1a C    13.0822  -17.1012
            25  O1a O    18.8162  -16.2801
BOND        27
            1    11  12 2
            2    12  13 1
            3    13  14 2
            4    14  15 1
            5    15  16 2
            6    16  11 1
            7     5   6 2
            8     7  17 2
            9     6   7 1
            10    3  18 1
            11    7   8 1
            12    8   9 2
            13    9  10 1
            14   10   5 1
            15    1  19 1
            16    9  11 1
            17    2  20 1
            18    1   2 1
            19   20  21 1
            20    2   3 2
            21   21  22 2
            22    3   6 1
            23   22  23 1
            24    5   4 1
            25   22  24 1
            26    4   1 2
            27    8  25 1


entry: C11577
name: --- - 3-Methylgalangin
formula: C16H12O5
kcf:
ATOM        21
            1   C8y C    14.1750  -14.7167
            2   C8x C    14.1750  -15.5459
            3   C8y C    14.8953  -15.9584
            4   C8x C    14.8953  -14.3000
            5   C8y C    15.6115  -14.7167
            6   C8y C    15.6080  -15.5459
            7   C8y C    16.3249  -15.9614
            8   C8y C    17.0411  -15.5520
            9   C8y C    17.0447  -14.7228
            10  O2x O    16.3320  -14.3030
            11  C8y C    17.7583  -14.3000
            12  C8x C    18.4798  -14.7094
            13  C8x C    19.1935  -14.2865
            14  C8x C    19.1858  -13.4587
            15  C8x C    18.4643  -13.0535
            16  C8x C    17.7506  -13.4721
            17  O5x O    16.3167  -16.7875
            18  O1a O    14.8875  -16.7875
            19  O1a O    13.4565  -14.2997
            20  O2a O    17.7537  -15.9676
            21  C1a C    18.4700  -15.5581
BOND        23
            1     2   3 2
            2     3   6 1
            3     5   4 1
            4     4   1 2
            5    11  12 2
            6    12  13 1
            7    13  14 2
            8    14  15 1
            9    15  16 2
            10   16  11 1
            11    5   6 2
            12    7  17 2
            13    6   7 1
            14    3  18 1
            15    7   8 1
            16    8   9 2
            17    9  10 1
            18   10   5 1
            19    1  19 1
            20    9  11 1
            21    8  20 1
            22    1   2 1
            23   20  21 1


entry: C11578
name: --- - 8-(3,3-Dimethylallyl)-3-methylgalangin - 8-(3,3-DMA)-3-methylgalangin
formula: C21H20O5
kcf:
ATOM        26
            1   C8y C    15.6004  -14.9168
            2   C8y C    15.5970  -15.7444
            3   C8y C    14.8866  -14.4996
            4   O2x O    16.3211  -14.5030
            5   C8y C    16.3142  -16.1616
            6   C8y C    14.8866  -16.1582
            7   C8y C    14.1694  -14.9168
            8   C1b C    14.8866  -13.6720
            9   C8y C    17.0384  -14.9203
            10  C8y C    17.0349  -15.7513
            11  O5x O    16.3108  -16.9858
            12  C8x C    14.1694  -15.7444
            13  O1a O    14.8866  -16.9823
            14  O1a O    13.4522  -14.5030
            15  C2b C    15.6004  -13.2616
            16  C8y C    17.7591  -14.5065
            17  O2a O    17.7487  -16.1685
            18  C2c C    15.6004  -12.4375
            19  C8x C    18.4763  -14.9272
            20  C8x C    17.7591  -13.6789
            21  C1a C    16.3142  -12.0237
            22  C1a C    14.8866  -12.0237
            23  C8x C    19.1970  -14.5134
            24  C8x C    18.4797  -13.2651
            25  C8x C    19.1970  -13.6823
            26  C1a C    18.4654  -15.7598
BOND        28
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15    9  16 1
            16   10  17 1
            17   15  18 2
            18   16  19 2
            19   16  20 1
            20   18  21 1
            21   18  22 1
            22   19  23 1
            23   20  24 2
            24   23  25 2
            25    7  12 1
            26    9  10 2
            27   24  25 1
            28   17  26 1


entry: C11579
name: --- - 8-(1,1-Dimethylallyl)-3-methylgalangin - 8-(1,1-DMA)-3-methylgalangin
formula: C21H20O5
kcf:
ATOM        26
            1   C1d C    14.8833  -13.0508
            2   C2b C    14.1689  -12.6383
            3   C1a C    15.5978  -12.6383
            4   C1a C    15.6260  -13.4122
            5   C2a C    14.1689  -11.8133
            6   C8y C    14.8866  -13.8746
            7   C8y C    15.6004  -14.2918
            8   C8y C    15.5970  -15.1194
            9   O2x O    16.3211  -13.8780
            10  C8y C    16.3142  -15.5366
            11  C8y C    14.8866  -15.5332
            12  C8y C    14.1694  -14.2918
            13  C8y C    17.0384  -14.2953
            14  C8y C    17.0349  -15.1263
            15  O5x O    16.3108  -16.3608
            16  C8x C    14.1694  -15.1194
            17  O1a O    14.8866  -16.3573
            18  O1a O    13.4522  -13.8780
            19  C8y C    17.7591  -13.8815
            20  O2a O    17.7487  -15.5435
            21  C8x C    18.4763  -14.3022
            22  C8x C    17.7591  -13.0539
            23  C8x C    19.1970  -13.8884
            24  C8x C    18.4797  -12.6401
            25  C8x C    19.1970  -13.0573
            26  C1a C    18.4654  -15.1348
BOND        28
            1     1   4 1
            2     1   2 1
            3     2   5 2
            4     6   1 1
            5     1   3 1
            6     7   8 2
            7     7   6 1
            8     7   9 1
            9     8  10 1
            10    8  11 1
            11    6  12 2
            12    9  13 1
            13   10  14 1
            14   10  15 2
            15   11  16 2
            16   11  17 1
            17   12  18 1
            18   13  19 1
            19   14  20 1
            20   19  21 2
            21   19  22 1
            22   21  23 1
            23   22  24 2
            24   23  25 2
            25   12  16 1
            26   13  14 2
            27   24  25 1
            28   20  26 1


entry: C11580
name: --- - 8-(1,1-DMA)kaempferide - 8-(1,1-Dimethylallyl)kaempferide
formula: C21H20O6
kcf:
ATOM        27
            1   C1d C    14.1667  -12.6383
            2   C2b C    13.4564  -12.2258
            3   C1a C    14.8811  -12.2258
            4   C1a C    14.9094  -12.9955
            5   C2a C    13.4564  -11.4008
            6   C8y C    14.1699  -13.4621
            7   C8y C    14.8837  -13.8751
            8   C8y C    14.8803  -14.7027
            9   O2x O    15.6044  -13.4655
            10  C8y C    15.6017  -15.1158
            11  C8y C    14.1699  -15.1165
            12  C8y C    13.4569  -13.8751
            13  C8y C    16.3217  -13.8786
            14  C8y C    16.3182  -14.7055
            15  O5x O    15.5983  -15.9400
            16  C8x C    13.4569  -14.7027
            17  O1a O    14.1699  -15.9406
            18  O1a O    12.7355  -13.4655
            19  C8y C    17.0424  -13.4648
            20  O1a O    17.0320  -15.1227
            21  C8x C    17.7596  -13.8855
            22  C8x C    17.0424  -12.6414
            23  C8x C    18.4803  -13.4717
            24  C8x C    17.7630  -12.2276
            25  C8y C    18.4803  -12.6406
            26  O2a O    19.1913  -12.2293
            27  C1a C    19.9093  -12.6429
BOND        29
            1     1   2 1
            2     2   5 2
            3     6   1 1
            4     1   3 1
            5     7   8 2
            6     7   6 1
            7     7   9 1
            8     8  10 1
            9     8  11 1
            10    6  12 2
            11    9  13 1
            12   10  14 1
            13   10  15 2
            14   11  16 2
            15   11  17 1
            16   12  18 1
            17   13  19 1
            18   14  20 1
            19   19  21 2
            20   19  22 1
            21   21  23 1
            22   22  24 2
            23   23  25 2
            24   12  16 1
            25   13  14 2
            26   24  25 1
            27   25  26 1
            28    1   4 1
            29   26  27 1


entry: C11581
name: --- - 8-(1,1-Dimethylallyl)galangin - 8-(1,1-DMA)galangin
formula: C20H18O5
kcf:
ATOM        25
            1   C1d C    14.8833  -13.0508
            2   C2b C    14.1689  -12.6383
            3   C1a C    15.5978  -12.6383
            4   C1a C    15.6260  -13.4122
            5   C2a C    14.1689  -11.8133
            6   C8y C    14.8866  -13.8746
            7   C8y C    15.6004  -14.2918
            8   C8y C    15.5970  -15.1194
            9   O2x O    16.3211  -13.8780
            10  C8y C    16.3142  -15.5366
            11  C8y C    14.8866  -15.5332
            12  C8y C    14.1694  -14.2918
            13  C8y C    17.0384  -14.2953
            14  C8y C    17.0349  -15.1263
            15  O5x O    16.3108  -16.3608
            16  C8x C    14.1694  -15.1194
            17  O1a O    14.8866  -16.3573
            18  O1a O    13.4522  -13.8780
            19  C8y C    17.7591  -13.8815
            20  O1a O    17.7487  -15.5435
            21  C8x C    18.4763  -14.3022
            22  C8x C    17.7591  -13.0539
            23  C8x C    19.1970  -13.8884
            24  C8x C    18.4797  -12.6401
            25  C8x C    19.1970  -13.0573
BOND        27
            1     1   4 1
            2     1   2 1
            3     2   5 2
            4     6   1 1
            5     1   3 1
            6     7   8 2
            7     7   6 1
            8     7   9 1
            9     8  10 1
            10    8  11 1
            11    6  12 2
            12    9  13 1
            13   10  14 1
            14   10  15 2
            15   11  16 2
            16   11  17 1
            17   12  18 1
            18   13  19 1
            19   14  20 1
            20   19  21 2
            21   19  22 1
            22   21  23 1
            23   22  24 2
            24   23  25 2
            25   12  16 1
            26   13  14 2
            27   24  25 1


entry: C11582
name: --- - 2-Chlorophenylhydrazine hydrochloride - o-Chlorophenylhydrazine hydrochloride
formula: C6H7ClN2. HCl
kcf:
ATOM        10
            1   C8x C    14.6292  -15.5458
            2   C8x C    14.6292  -16.3750
            3   C8x C    15.3496  -16.7916
            4   C8x C    16.0657  -16.3750
            5   C8y C    16.0657  -15.5458
            6   C8y C    15.3496  -15.1333
            7   N1b N    15.3417  -14.3041
            8   N1a N    16.0583  -13.8834
            9   X   Cl   16.7800  -15.1329
            10  X   Cl   18.7250  -15.7958
BOND        9
            1     2   3 1
            2     3   4 2
            3     4   5 1
            4     5   6 2
            5     6   1 1
            6     6   7 1
            7     1   2 2
            8     7   8 1
            9     5   9 1


entry: C11583
name: --- - 4-Glutathionyl cyclophosphamide
formula: C17H30Cl2N5O8PS
kcf:
ATOM        34
            1   C1c C    17.0156  -16.4733
            2   C5a C    17.7257  -16.8826
            3   N1b N    16.3089  -16.8826
            4   C1b C    17.0294  -15.5121
            5   O5a O    17.7257  -17.6974
            6   C5a C    15.6031  -16.4733
            7   S2a S    16.2462  -15.0574
            8   C1b C    14.8964  -16.8826
            9   O5a O    15.6031  -15.6591
            10  C1b C    14.1899  -16.4733
            11  C1c C    13.4798  -16.8826
            12  C6a C    12.7774  -16.4733
            13  N1a N    13.4798  -17.6974
            14  O6a O    12.0708  -16.8826
            15  O6a O    12.7808  -15.6591
            16  N1b N    18.4356  -16.4729
            17  C1b C    19.1414  -16.8823
            18  C6a C    19.8513  -16.4726
            19  O6a O    20.5613  -16.8819
            20  O6a O    19.8511  -15.6576
            21  P1a P    14.7816  -13.4328
            22  N1c N    14.7747  -12.6086
            23  N1x N    15.5057  -13.8362
            24  O2x O    14.0712  -13.8603
            25  O3b O    14.0643  -13.0190
            26  C1b C    15.4885  -12.1948
            27  C1b C    14.0643  -12.1948
            28  C1y C    15.5230  -14.6603
            29  C1x C    14.0850  -14.6914
            30  C1b C    16.2023  -12.6017
            31  C1b C    13.3505  -12.6086
            32  C1x C    14.8126  -15.0914
            33  X   Cl   16.9126  -12.1914
            34  X   Cl   12.6367  -12.1948
BOND        34
            1    12  15 2
            2     2  16 1
            3    16  17 1
            4    17  18 1
            5    18  19 2
            6    18  20 1
            7     1   2 1
            8     1   3 1
            9     1   4 1
            10    2   5 2
            11    3   6 1
            12    4   7 1
            13    6   8 1
            14    6   9 2
            15    8  10 1
            16   10  11 1
            17   11  12 1
            18   11  13 1
            19   12  14 1
            20   21  22 1
            21   21  23 1
            22   21  24 1
            23   21  25 2
            24   22  26 1
            25   22  27 1
            26   23  28 1
            27   24  29 1
            28   26  30 1
            29   27  31 1
            30   28  32 1
            31   30  33 1
            32   31  34 1
            33   29  32 1
            34   28   7 1


entry: C11584
name: --- - 4-Methylumbelliferone glucuronide - 4-Methylumbelliferyl glucuronide
formula: C16H16O9
kcf:
ATOM        25
            1   O2a O    15.9458  -13.7592
            2   C1y C    15.2018  -14.1150
            3   O2x O    14.4977  -13.7115
            4   C1y C    15.2018  -14.9329
            5   C1y C    13.7866  -14.1150
            6   C1y C    14.4977  -15.3440
            7   O1a O    15.9095  -15.3440
            8   C1y C    13.7866  -14.9329
            9   C6a C    13.0790  -13.7115
            10  O1a O    14.5012  -16.1620
            11  O1a O    13.0790  -15.3474
            12  O6a O    13.0824  -12.8935
            13  O6a O    12.3714  -14.1150
            14  C8y C    18.0956  -14.1668
            15  C8y C    18.0956  -15.0089
            16  O7x O    18.8135  -13.7488
            17  C8x C    17.3707  -13.7592
            18  C8y C    18.8238  -15.4227
            19  C8x C    17.3707  -15.4262
            20  C8y C    19.5453  -14.1634
            21  C8y C    16.6603  -14.1668
            22  C8x C    19.5591  -15.0124
            23  C1a C    18.8238  -16.2510
            24  C8x C    16.6603  -15.0089
            25  O7x O    20.2564  -13.7523
BOND        27
            1     4   7 1 #Down
            2     5   8 1
            3     5   9 1 #Up
            4     6  10 1 #Up
            5     8  11 1 #Down
            6     9  12 1
            7     9  13 2
            8     6   8 1
            9     2   1 1 #Up
            10    2   3 1
            11    2   4 1
            12    3   5 1
            13    4   6 1
            14   14  15 2
            15   14  16 1
            16   14  17 1
            17   15  18 1
            18   15  19 1
            19   16  20 1
            20   17  21 2
            21   18  22 2
            22   18  23 1
            23   19  24 2
            24   20  25 2
            25   21   1 1
            26   20  22 1
            27   21  24 1


entry: C11585
name: --- - 4-Methylumbelliferone sulfate - 4-Methylumbelliferyl sulfate
formula: C10H8O6S
kcf:
ATOM        17
            1   O2a O    14.9917  -13.3676
            2   C8y C    17.1331  -13.7710
            3   C8y C    17.1331  -14.6089
            4   O7x O    17.8469  -13.3572
            5   C8x C    16.4124  -13.3676
            6   C8y C    17.8572  -15.0227
            7   C8x C    16.4124  -15.0262
            8   C8y C    18.5745  -13.7676
            9   C8y C    15.7020  -13.7710
            10  C8x C    18.5883  -14.6124
            11  C1a C    17.8572  -15.8469
            12  C8x C    15.7020  -14.6089
            13  O7x O    19.2814  -13.3607
            14  S4a S    14.1667  -13.3625
            15  O3c O    13.3417  -13.3583
            16  O1d O    14.1625  -12.5375
            17  O3c O    14.1625  -14.1875
BOND        18
            1     3   6 1
            2     3   7 1
            3     4   8 1
            4     5   9 2
            5     6  10 2
            6     6  11 1
            7     7  12 2
            8     8  13 2
            9     9   1 1
            10    8  10 1
            11    9  12 1
            12    1  14 1
            13    2   3 2
            14   14  15 2
            15    2   4 1
            16   14  16 1
            17    2   5 1
            18   14  17 2


entry: C11586
name: --- - alpha-Naphthyl-beta-D-glucuronide - 1-Naphthyl glucuronide
formula: C16H16O7
kcf:
ATOM        23
            1   O2a O    17.0401  -13.7129
            2   C1y C    16.2919  -14.0728
            3   O2x O    15.5877  -13.6651
            4   C1y C    16.2919  -14.8949
            5   C1y C    14.8725  -14.0728
            6   C1y C    15.5877  -15.3060
            7   O1a O    17.0037  -15.3060
            8   C1y C    14.8725  -14.8949
            9   C6a C    14.1608  -13.6651
            10  O1a O    15.5912  -16.1281
            11  O1a O    14.1608  -15.3094
            12  O6a O    14.1642  -12.8430
            13  O6a O    13.4489  -14.0728
            14  C8x C    18.4801  -12.8831
            15  C8y C    17.7579  -12.4651
            16  C8x C    19.1980  -12.4685
            17  C8y C    17.7613  -11.6292
            18  C8y C    17.0392  -12.8796
            19  C8x C    19.2014  -11.6361
            20  C8x C    18.4870  -11.2181
            21  C8x C    17.0392  -11.2147
            22  C8x C    16.3171  -12.4651
            23  C8x C    16.3171  -11.6292
BOND        25
            1     3   5 1
            2     4   6 1
            3     4   7 1 #Down
            4     5   8 1
            5     5   9 1 #Up
            6     6  10 1 #Up
            7     8  11 1 #Down
            8     9  12 1
            9     9  13 2
            10    6   8 1
            11    2   1 1 #Up
            12    2   3 1
            13    2   4 1
            14   14  15 1
            15   14  16 2
            16   15  17 2
            17   15  18 1
            18   16  19 1
            19   17  20 1
            20   17  21 1
            21   18  22 2
            22   21  23 2
            23   19  20 2
            24   22  23 1
            25   18   1 1


entry: C11587
name: --- - BQ 123 - Cyclo[D-trp-D-asp-L-pro-D-val-L-leu]
formula: C31H42N6O7
kcf:
ATOM        44
            1   C8y C    11.1240   -9.0580
            2   C8x C    10.4364   -9.5168
            3   N4x N    10.6566  -10.3106
            4   C8y C    11.4823  -10.3464
            5   C8y C    11.7703   -9.5714
            6   C8x C    12.5824   -9.4337
            7   C8x C    13.1087  -10.0674
            8   C8x C    12.8206  -10.8425
            9   C8x C    12.0086  -10.9802
            10  C1y C    10.4091   -7.8207
            11  N1x N     8.9821   -7.8133
            12  C1y C     8.2662   -8.2241
            13  C1b C     8.2636   -9.0491
            14  C5x C     7.5571   -7.8058
            15  O5x O     7.5544   -7.1224
            16  C5x C     9.6955   -8.2276
            17  O5x O     9.6933   -9.0526
            18  C6a C     7.5471   -9.4581
            19  N1x N    10.4042   -6.9917
            20  C5x C    11.1162   -6.5749
            21  O5x O    11.8331   -6.9831
            22  C1y C    11.1029   -5.7499
            23  C1b C    11.1237   -8.2330
            24  N1x N     7.5333   -5.3458
            25  C1y C     8.2458   -4.9291
            26  C5x C     8.9583   -5.3416
            27  O5x O     8.9375   -6.1666
            28  N1x N     9.6708   -4.9249
            29  C1c C     8.2440   -4.1041
            30  C1a C     8.9576   -3.6901
            31  C5x C     6.7041   -5.3623
            32  O5x O     6.2869   -4.6540
            33  C1a C     7.5286   -3.6932
            34  C1b C    11.8138   -5.3313
            35  C1c C    12.5318   -5.7377
            36  C1a C    13.2427   -5.3192
            37  C1a C    12.5388   -6.5627
            38  O6a O     6.8347   -9.0420
            39  O6a O     7.5430  -10.2830
            40  N1y N     6.6974   -7.8211
            41  C1y C     6.2403   -7.1065
            42  C1x C     5.4193   -7.3204
            43  C1x C     5.3692   -8.1672
            44  C1x C     6.1590   -8.4767
BOND        47
            1     2   3 1
            2    20  22 1
            3     5   1 1
            4    10  23 1 #Down
            5     4   3 1
            6     4   5 2
            7    11  12 1
            8    12  13 1 #Down
            9    25  26 1
            10   26  27 2
            11   26  28 1
            12   24  25 1
            13   12  14 1
            14   25  29 1 #Down
            15   14  15 2
            16   29  30 1
            17   14  40 1
            18   24  31 1
            19    5   6 1
            20   31  32 2
            21   28  22 1
            22   41  31 1
            23   11  16 1
            24   29  33 1
            25    6   7 2
            26   22  34 1 #Up
            27   16  17 2
            28   34  35 1
            29   16  10 1
            30   35  36 1
            31    7   8 1
            32   35  37 1
            33   13  18 1
            34   18  38 1
            35    8   9 2
            36   18  39 2
            37   10  19 1
            38    9   4 1
            39   19  20 1
            40    1   2 2
            41   20  21 2
            42   40  41 1
            43   41  42 1 #Up
            44   42  43 1
            45   43  44 1
            46   44  40 1
            47   23   1 1


entry: C11588
formula: C9H12O4
name:
--- 
- cis-3-(Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol
- cis-3-(2-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol

kcf:
ATOM        13
            1   C2x C    15.2333  -15.3750
            2   C2x C    15.2333  -16.2042
            3   C2x C    15.9537  -16.6167
            4   C1y C    16.6699  -16.2042
            5   C1y C    16.6699  -15.3750
            6   C2y C    15.9537  -14.9583
            7   O1a O    17.3846  -14.9589
            8   O1a O    17.3846  -16.6161
            9   C1b C    15.9547  -14.1292
            10  C1b C    16.6739  -13.7176
            11  C6a C    16.6749  -12.8884
            12  O6a O    17.3899  -12.4726
            13  O6a O    15.9568  -12.4708
BOND        13
            1     5   7 1 #Up
            2     1   2 1
            3     4   8 1 #Up
            4     2   3 2
            5     6   9 1
            6     3   4 1
            7     9  10 1
            8     4   5 1
            9    10  11 1
            10    5   6 1
            11   11  12 1
            12    6   1 2
            13   11  13 2


entry: C11589
name: --- - BQ 518
formula: C32H38N6O7S
kcf:
ATOM        46
            1   C8y C    18.0656  -17.3830
            2   C8x C    17.4073  -17.8209
            3   N4x N    17.6191  -18.5856
            4   C8y C    18.4114  -18.6214
            5   C8y C    18.6870  -17.8756
            6   C8x C    19.4699  -17.7420
            7   C8x C    19.9753  -18.3508
            8   C8x C    19.6998  -19.0966
            9   C8x C    18.9169  -19.2302
            10  C1y C    17.3800  -16.1915
            11  N1x N    16.0071  -16.1841
            12  C1y C    15.3203  -16.5783
            13  C1b C    15.3178  -17.3741
            14  C5x C    14.6404  -16.1766
            15  O5x O    14.6377  -15.5224
            16  C5x C    16.6955  -16.5818
            17  O5x O    16.6933  -17.3776
            18  C6a C    14.6304  -17.7664
            19  N1x N    17.3750  -15.3958
            20  C5x C    18.0620  -14.9957
            21  O5x O    18.7497  -15.3873
            22  C1y C    18.0487  -14.1999
            23  C1b C    18.0654  -16.5871
            24  N1x N    14.6167  -13.8125
            25  C1y C    15.3000  -13.4125
            26  C5x C    15.9875  -13.8083
            27  O5x O    15.9666  -14.6041
            28  N1x N    16.6708  -13.4083
            29  C8y C    15.2982  -12.6208
            30  C5x C    13.8207  -13.8290
            31  O5x O    13.4203  -13.1499
            32  C1b C    18.7305  -13.7980
            33  C1c C    19.4193  -14.1877
            34  C1a C    20.1052  -13.7858
            35  C1a C    19.4263  -14.9835
            36  O6a O    13.9430  -17.3670
            37  O6a O    14.6263  -18.5580
            38  N1y N    13.8141  -16.1920
            39  C1y C    13.3736  -15.5065
            40  C1x C    12.5860  -15.7121
            41  C1x C    12.5359  -16.5256
            42  C1x C    13.2965  -16.8226
            43  S2x S    15.9401  -12.1459
            44  C8x C    15.6918  -11.3951
            45  C8x C    14.9001  -11.3970
            46  C8x C    14.6594  -12.1488
BOND        50
            1     5   1 1
            2    10  23 1 #Down
            3     4   3 1
            4     4   5 2
            5    11  12 1
            6    12  13 1 #Down
            7    25  26 1
            8    26  27 2
            9    26  28 1
            10   24  25 1
            11   12  14 1
            12   25  29 1 #Down
            13   14  15 2
            14   24  30 1
            15   14  38 1
            16   30  31 2
            17   28  22 1
            18   39  30 1
            19    5   6 1
            20   22  32 1 #Up
            21   11  16 1
            22   32  33 1
            23    6   7 2
            24   33  34 1
            25   16  17 2
            26   33  35 1
            27   16  10 1
            28   18  36 1
            29    7   8 1
            30   18  37 2
            31   13  18 1
            32    8   9 2
            33   10  19 1
            34    9   4 1
            35   19  20 1
            36   38  39 1
            37   39  40 1 #Up
            38   40  41 1
            39   41  42 1
            40   42  38 1
            41   23   1 1
            42    1   2 2
            43   20  21 2
            44    2   3 1
            45   20  22 1
            46   29  43 1
            47   43  44 1
            48   44  45 2
            49   45  46 1
            50   46  29 2


entry: C11590
name: --- - Beauvericin
formula: C45H57N3O9
kcf:
ATOM        57
            1   C1y C     6.9465   -6.7204
            2   C7x C     6.9465   -7.5364
            3   O7x O     6.1712   -7.8357
            4   C1y C     6.2394   -8.6475
            5   C5x C     5.5015   -9.0228
            6   N1y N     4.8438   -8.5020
            7   C1y C     4.1763   -8.9928
            8   C7x C     3.4460   -8.6029
            9   O7x O     3.5201   -7.7861
            10  C1y C     2.7484   -7.4835
            11  C5x C     2.7476   -6.6630
            12  N1y N     3.5192   -6.3700
            13  C1y C     3.4505   -5.5584
            14  C7x C     4.1813   -5.1855
            15  O7x O     4.8346   -5.7029
            16  C1y C     5.5086   -5.1991
            17  C5x C     6.2430   -5.5974
            18  N1y N     6.1689   -6.4099
            19  O7x O     4.1750   -4.3542
            20  C1c C     5.4486   -4.3721
            21  C1a C     6.1353   -3.9045
            22  C1a C     4.7018   -4.0085
            23  O5x O     6.9751   -5.2091
            24  C1a C     5.4619   -6.8461
            25  C1b C     7.6289   -6.2525
            26  C8y C     8.3758   -6.6116
            27  C8x C     8.4350   -7.4350
            28  C8x C     9.1820   -7.7983
            29  C8x C     9.8685   -7.3304
            30  C8x C     9.8081   -6.5035
            31  C8x C     9.0612   -6.1444
            32  O7x O     7.6262   -8.0082
            33  C1c C     6.9649   -9.0480
            34  C1a C     6.9786   -9.8771
            35  C1a C     7.6765   -8.6237
            36  O5x O     5.4190   -9.8479
            37  C1a C     4.8587   -7.6730
            38  C1b C     4.2357   -9.8198
            39  C8y C     3.5529  -10.2869
            40  C8x C     2.8112   -9.9216
            41  C8x C     2.1242  -10.3887
            42  C8x C     2.1836  -11.2157
            43  C8x C     2.9301  -11.5757
            44  C8x C     3.6172  -11.1128
            45  O7x O     2.7194   -8.9937
            46  C1c C     2.0640   -7.9545
            47  C1a C     1.3155   -7.5988
            48  C1a C     2.1281   -8.7812
            49  O5x O     2.0642   -6.1949
            50  C1a C     4.2217   -6.8134
            51  C1b C     2.7288   -5.1586
            52  C8y C     2.7142   -4.3295
            53  C8x C     3.4220   -3.9021
            54  C8x C     3.4074   -3.0731
            55  C8x C     2.6816   -2.6733
            56  C8x C     1.9745   -3.0983
            57  C8x C     1.9891   -3.9274
BOND        60
            1    13  14 1
            2    26  27 2
            3    27  28 1
            4    28  29 2
            5    29  30 1
            6    30  31 2
            7    31  26 1
            8    14  15 1
            9     2  32 2
            10   11  12 1
            11    4  33 1
            12   16  17 1
            13   33  34 1
            14   17  18 1
            15   33  35 1
            16   15  16 1
            17    5  36 2
            18    1  18 1
            19    6  37 1
            20    7  38 1
            21   14  19 2
            22   38  39 1
            23    1   2 1
            24   16  20 1
            25    2   3 1
            26   20  21 1
            27    4   5 1
            28   39  40 2
            29   40  41 1
            30   41  42 2
            31   42  43 1
            32   43  44 2
            33   44  39 1
            34   20  22 1
            35    8  45 2
            36    5   6 1
            37   10  46 1
            38   17  23 2
            39   46  47 1
            40    6   7 1
            41   46  48 1
            42   18  24 1
            43   11  49 2
            44    3   4 1
            45   12  50 1
            46    1  25 1
            47   13  51 1
            48    8   9 1
            49   51  52 1
            50   25  26 1
            51    9  10 1
            52   10  11 1
            53    7   8 1
            54   12  13 1
            55   52  53 2
            56   53  54 1
            57   54  55 2
            58   55  56 1
            59   56  57 2
            60   57  52 1


entry: C11591
name: --- - DIDS - 4,4'-Diisothiocyanostilbene-2,2'-disulfonic acid
formula: C16H10N2O6S4
kcf:
ATOM        28
            1   C8y C    14.5442  -14.7382
            2   C8x C    13.8444  -14.3336
            3   C8y C    15.2443  -14.3222
            4   S4a S    14.5473  -15.5451
            5   C8y C    13.8378  -13.5267
            6   C8x C    15.2378  -13.5154
            7   O1d O    14.5242  -16.5315
            8   O3c O    13.6991  -15.5589
            9   O3c O    15.3231  -15.5491
            10  C8x C    14.5311  -13.1211
            11  N2b N    13.1207  -13.1187
            12  C0  C    12.4089  -13.5357
            13  S0  S    11.6918  -13.1277
            14  C2b C    15.9630  -14.7274
            15  C2b C    16.6732  -14.3075
            16  C8y C    18.0954  -14.3139
            17  C8x C    18.7919  -14.7242
            18  C8y C    17.3919  -14.7242
            19  S4a S    18.0988  -13.5070
            20  C8y C    18.7919  -15.5311
            21  C8x C    17.3919  -15.5311
            22  O1d O    18.1299  -12.5208
            23  O3c O    18.9471  -13.5001
            24  O3c O    17.3230  -13.4967
            25  C8x C    18.0954  -15.9311
            26  N2b N    19.5057  -15.9449
            27  C0  C    20.2209  -15.5337
            28  S0  S    20.9347  -15.9475
BOND        29
            1     3  14 1
            2     1   4 1
            3    14  15 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  10 1
            12   11  12 2
            13    1   2 2
            14   16  17 2
            15   16  18 1
            16   16  19 1
            17   17  20 1
            18   18  21 2
            19   19  22 1
            20   19  23 2
            21   19  24 2
            22   20  25 2
            23   20  26 1
            24   21  25 1
            25   12  13 2
            26   26  27 2
            27    1   3 1
            28   27  28 2
            29   18  15 1


entry: C11592
name: --- - Diethyl pyrocarbonate
formula: C6H10O5
kcf:
ATOM        11
            1   C7a C    15.5951  -15.4625
            2   O7a O    14.8801  -15.8801
            3   O7a O    16.3142  -15.8801
            4   O7a O    15.5951  -14.6316
            5   C7a C    17.0333  -15.4625
            6   O7a O    17.7483  -15.8801
            7   O7a O    17.0333  -14.6316
            8   C1b C    18.4688  -15.4649
            9   C1a C    19.1838  -15.8825
            10  C1b C    14.1596  -15.4649
            11  C1a C    13.4446  -15.8825
BOND        10
            1     5   3 1
            2     5   6 1
            3     5   7 2
            4     1   4 2
            5     6   8 1
            6     8   9 1
            7     1   2 1
            8     2  10 1
            9     1   3 1
            10   10  11 1


entry: C11593
name: --- - E3040
formula: C16H17N3OS
kcf:
ATOM        21
            1   C8y C    14.7125  -13.2624
            2   C8y C    14.7125  -12.4374
            3   C8y C    15.4287  -12.0249
            4   C8y C    15.4287  -13.6749
            5   C8y C    16.1407  -13.2624
            6   C8y C    16.1373  -12.4354
            7   S2x S    16.9228  -12.1765
            8   C8y C    17.4115  -12.8436
            9   N5x N    16.9283  -13.5147
            10  N1b N    18.2365  -12.8402
            11  C1a C    18.6461  -12.1240
            12  C1a C    15.4297  -11.1999
            13  O1a O    13.9982  -12.0246
            14  C1a C    13.9982  -13.6753
            15  C1b C    15.4297  -14.4999
            16  C8y C    16.1447  -14.9115
            17  C8x C    16.1424  -15.7330
            18  N5x N    16.8574  -16.1446
            19  C8x C    17.5713  -15.7312
            20  C8x C    17.5703  -14.9062
            21  C8x C    16.8553  -14.4946
BOND        23
            1     4   1 2
            2     8  10 1
            3    10  11 1
            4     3  12 1
            5     1   2 1
            6     2  13 1
            7     2   3 2
            8     1  14 1
            9     3   6 1
            10    4  15 1
            11    5   4 1
            12   15  16 1
            13    5   6 2
            14    6   7 1
            15    7   8 1
            16    8   9 2
            17    9   5 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  16 1


entry: C11594
name: --- - E3040 sulfate
formula: C16H17N3O4S2
kcf:
ATOM        25
            1   C8y C    15.5375  -14.5374
            2   C8y C    15.5375  -13.7124
            3   C8y C    16.2537  -13.2999
            4   C8y C    16.2537  -14.9499
            5   C8y C    16.9657  -14.5374
            6   C8y C    16.9623  -13.7104
            7   S2x S    17.7478  -13.4515
            8   C8y C    18.2365  -14.1186
            9   N5x N    17.7533  -14.7897
            10  N1b N    19.0615  -14.1152
            11  C1a C    19.4711  -13.3990
            12  C1a C    16.2547  -12.4749
            13  O2a O    14.8232  -13.2996
            14  C1a C    14.8232  -14.9503
            15  C1b C    16.2547  -15.7749
            16  C8y C    16.9697  -16.1865
            17  C8x C    16.9674  -17.0080
            18  N5x N    17.6824  -17.4196
            19  C8x C    18.3963  -17.0062
            20  C8x C    18.3953  -16.1812
            21  C8x C    17.6803  -15.7696
            22  S4a S    13.9958  -13.2917
            23  O1d O    13.9917  -12.4667
            24  O3c O    13.1708  -13.2917
            25  O3c O    13.9917  -14.1167
BOND        27
            1     3  12 1
            2     1   2 1
            3     2  13 1
            4     2   3 2
            5     1  14 1
            6     3   6 1
            7     4  15 1
            8     5   4 1
            9    15  16 1
            10    5   6 2
            11    6   7 1
            12    7   8 1
            13    8   9 2
            14    9   5 1
            15   16  17 2
            16   17  18 1
            17   18  19 2
            18   19  20 1
            19   20  21 2
            20   21  16 1
            21    4   1 2
            22   13  22 1
            23    8  10 1
            24   22  23 1
            25   10  11 1
            26   22  24 2
            27   22  25 2


entry: C11595
name: --- - E3040 glucuronide
formula: C22H25N3O7S
kcf:
ATOM        33
            1   C1y C    14.7963  -13.3005
            2   O2x O    14.0957  -12.8961
            3   C1y C    14.7968  -14.1095
            4   C1y C    13.3967  -13.3031
            5   C1y C    14.0966  -14.5140
            6   O1a O    15.4992  -14.5067
            7   C1y C    13.4002  -14.1138
            8   C6a C    12.6960  -12.8987
            9   O1a O    14.0989  -15.3241
            10  O1a O    12.6970  -14.5166
            11  O6a O    12.6955  -12.0898
            12  O6a O    11.9958  -13.3074
            13  O2a O    15.8149  -12.7662
            14  C8y C    16.8125  -14.1499
            15  C8y C    16.8125  -13.3458
            16  C8y C    17.5120  -12.9416
            17  C8y C    17.5120  -14.5499
            18  C8y C    18.2073  -14.1499
            19  C8y C    18.2039  -13.3438
            20  S2x S    18.9686  -13.0890
            21  C8y C    19.4448  -13.7395
            22  N5x N    18.9741  -14.3939
            23  N1b N    20.2490  -13.7361
            24  C1a C    20.6502  -13.0365
            25  C1a C    17.5130  -12.1374
            26  C1a C    16.1149  -14.5503
            27  C1b C    17.5131  -15.3541
            28  C8y C    18.2114  -15.7574
            29  C8x C    18.2091  -16.5580
            30  N5x N    18.9032  -16.9613
            31  C8x C    19.6005  -16.5562
            32  C8x C    19.5995  -15.7520
            33  C8x C    18.9011  -15.3488
BOND        36
            1     2   4 1
            2     3   5 1
            3     3   6 1 #Down
            4     4   7 1
            5     4   8 1 #Up
            6    14  15 1
            7    15  16 2
            8    16  19 1
            9    18  17 1
            10   18  19 2
            11   19  20 1
            12   20  21 1
            13   21  22 2
            14   22  18 1
            15   17  14 2
            16   21  23 1
            17   23  24 1
            18    5   9 1 #Up
            19   16  25 1
            20   15  13 1
            21    7  10 1 #Down
            22   14  26 1
            23    1  13 1 #Up
            24   17  27 1
            25   27  28 1
            26    8  11 1
            27    8  12 2
            28    5   7 1
            29    1   2 1
            30    1   3 1
            31   28  29 2
            32   29  30 1
            33   30  31 2
            34   31  32 1
            35   32  33 2
            36   33  28 1


entry: C11596
name: --- - FMLP - N-Formyl-L-methionyl-L-leucyl-L-phenylalanine
formula: C21H31N3O5S
kcf:
ATOM        30
            1   C1c C    18.4750  -15.3208
            2   C6a C    19.1917  -14.9042
            3   O6a O    19.1875  -14.0750
            4   O6a O    19.9083  -15.3167
            5   N1b N    17.7541  -14.9083
            6   C5a C    17.0333  -15.3167
            7   O5a O    17.0292  -16.1458
            8   C1c C    16.3125  -14.9042
            9   C8y C    19.2000  -16.5666
            10  C8x C    19.2000  -17.3958
            11  C8x C    19.9203  -17.8083
            12  C8x C    20.6323  -17.3958
            13  C8x C    20.6323  -16.5666
            14  C8x C    19.9203  -16.1499
            15  C1b C    18.4791  -16.1499
            16  N1b N    15.5944  -15.3176
            17  C5a C    14.8750  -14.9041
            18  C1c C    14.1625  -15.3166
            19  N1b N    13.4458  -14.9041
            20  C4a C    12.7291  -15.3166
            21  O4a O    12.0125  -14.9041
            22  C1b C    16.3114  -14.0750
            23  C1c C    17.0295  -13.6574
            24  C1a C    17.0285  -12.8282
            25  C1a C    17.7487  -14.0732
            26  O5a O    14.8747  -14.0750
            27  C1b C    14.1625  -16.1458
            28  C1b C    14.8769  -16.5625
            29  S2a S    14.8769  -17.3916
            30  C1a C    15.5956  -17.8041
BOND        30
            1     9  15 1
            2     1  15 1 #Down
            3     8  16 1
            4     6   8 1
            5    16  17 1
            6    17  18 1
            7     2   3 2
            8    18  19 1
            9     1   5 1
            10   19  20 1
            11    1   2 1
            12   20  21 2
            13    5   6 1
            14    8  22 1 #Up
            15    2   4 1
            16   22  23 1
            17    9  10 2
            18   23  24 1
            19   10  11 1
            20   23  25 1
            21   11  12 2
            22   17  26 2
            23   12  13 1
            24   18  27 1 #Down
            25   13  14 2
            26   27  28 1
            27   14   9 1
            28   28  29 1
            29    6   7 2
            30   29  30 1


entry: C11597
name: --- - Grepafloxacin glucuronide - Grepafloxacin 3-glucuronide
formula: C25H30FN3O9
kcf:
ATOM        38
            1   C1y C    18.4646  -13.8042
            2   O2x O    19.1805  -14.2194
            3   C1y C    18.4669  -12.9744
            4   C1y C    19.9017  -13.8064
            5   C1y C    19.1851  -12.5598
            6   O1a O    17.7492  -12.5623
            7   C1y C    19.9010  -12.9749
            8   C6a C    20.6177  -14.2215
            9   O1a O    19.1856  -11.7330
            10  O1a O    20.6222  -12.5620
            11  O6a O    20.6155  -15.0513
            12  O6a O    21.3359  -13.8069
            13  O7a O    17.7323  -14.1819
            14  C8y C    13.4292  -14.1833
            15  C8y C    13.4292  -15.0125
            16  C8x C    14.1495  -15.4250
            17  C8y C    14.1495  -13.7667
            18  C8y C    14.8615  -14.1833
            19  C8y C    14.8579  -15.0125
            20  N4y N    15.5748  -15.4280
            21  C8x C    16.2953  -15.0186
            22  C8y C    16.2988  -14.1894
            23  C8y C    15.5819  -13.7698
            24  C1y C    15.5666  -16.2542
            25  C7a C    17.0124  -13.7667
            26  O7a O    17.0083  -12.9375
            27  C1a C    14.1416  -12.9375
            28  X   F    12.7083  -13.7667
            29  N1y N    12.7083  -15.4208
            30  C1x C    11.9921  -15.0043
            31  C1x C    11.2714  -15.4127
            32  N1x N    11.2667  -16.2417
            33  C1y C    11.9827  -16.6623
            34  C1x C    12.7036  -16.2499
            35  C1a C    11.9749  -17.4875
            36  C1x C    15.1469  -16.9647
            37  C1x C    15.9755  -16.9714
            38  O5x O    15.5750  -12.9375
BOND        42
            1     5   9 1 #Up
            2     7  10 1 #Down
            3     1  13 1 #Up
            4     8  11 1
            5     8  12 2
            6     5   7 1
            7     1   2 1
            8     1   3 1
            9     2   4 1
            10    3   5 1
            11    3   6 1 #Down
            12    4   7 1
            13    4   8 1 #Up
            14   15  16 1
            15   25  26 2
            16   16  19 2
            17   25  13 1
            18   18  17 2
            19   17  27 1
            20   17  14 1
            21   14  28 1
            22   18  19 1
            23   15  29 1
            24   19  20 1
            25   20  21 1
            26   21  22 2
            27   22  23 1
            28   23  18 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  29 1
            35   33  35 1
            36   20  24 1
            37   14  15 2
            38   24  36 1
            39   24  37 1
            40   37  36 1
            41   22  25 1
            42   23  38 2


entry: C11598
name: --- - Hydroxylamine hydrochloride
formula: NH3O. HCl
kcf:
ATOM        3
            1   N1a N    15.2801  -14.8445
            2   O1b O    15.9991  -14.4305
            3   X   Cl   17.2208  -15.4500
BOND        1
            1     1   2 1


entry: C11599
name: --- - IAARh123 - "[125I]Iodoaryl azido-rhodamine 123"
formula: C28H19IN5O5
kcf:
ATOM        39
            1   C8x C    18.1380  -16.7708
            2   C8x C    18.1380  -15.9625
            3   C8y C    18.8375  -15.5541
            4   C8y C    19.5329  -15.9625
            5   C8x C    19.5329  -16.7708
            6   C8x C    18.8375  -17.1707
            7   C8x C    16.7541  -13.7625
            8   C8y C    16.7541  -12.9542
            9   C8x C    17.4537  -12.5499
            10  C8x C    17.4537  -14.1666
            11  C8y C    18.1532  -13.7625
            12  C8y C    18.1497  -12.9542
            13  O2x O    18.8457  -12.5468
            14  C8y C    18.8528  -14.1635
            15  C8y C    19.5489  -13.7564
            16  C8y C    19.5414  -12.9502
            17  C8x C    20.2378  -12.5406
            18  C8y C    20.9416  -12.9373
            19  C8x C    20.9491  -13.7435
            20  C8x C    20.2527  -14.1529
            21  C7a C    20.2292  -15.5541
            22  O7a O    20.9292  -15.9667
            23  C1a C    21.6291  -15.5583
            24  N2a N    21.6375  -12.5332 #+
            25  N1b N    16.0459  -12.5540
            26  O7a O    20.2251  -14.7457
            27  C5a C    15.3352  -12.9731
            28  C8y C    14.6170  -12.5672
            29  O5a O    15.3429  -13.7981
            30  C8y C    14.6097  -11.7429
            31  C8y C    13.8914  -11.3370
            32  C8y C    13.1808  -11.7561
            33  C8x C    13.1884  -12.5810
            34  C8x C    13.9067  -12.9869
            35  O1a O    15.3204  -11.3239
            36  X   I    13.8838  -10.5120
            37  N2b N    12.4627  -11.3501
            38  N0  N    11.7435  -11.7635 #+
            39  N2b N    11.0305  -12.1784 #-
BOND        43
            1     4  21 1
            2    11  10 1
            3    21  22 1
            4    10   7 2
            5    22  23 1
            6     3   4 1
            7     4   5 2
            8     5   6 1
            9    18  24 2
            10    6   1 2
            11   11  12 2
            12   12  13 1
            13    8  25 1
            14   13  16 1
            15   15  14 2
            16   14  11 1
            17   21  26 2
            18   25  27 1
            19    1   2 1
            20   27  28 1
            21    2   3 2
            22   27  29 2
            23    7   8 1
            24    8   9 2
            25   15  16 1
            26   16  17 2
            27   17  18 1
            28   28  30 2
            29   30  31 1
            30   31  32 2
            31   32  33 1
            32   33  34 2
            33   34  28 1
            34   18  19 1
            35   30  35 1
            36   19  20 2
            37   31  36 1
            38   20  15 1
            39   32  37 1
            40   14   3 1
            41    9  12 1
            42   37  38 2
            43   38  39 2


entry: C11600
name: --- - IACI - N-(Hydrocinchonidin-8'-yl)-4-azido-2-hydroxybenzamide
formula: C26H27IN6O3
kcf:
ATOM        36
            1   N1b N    14.9431  -15.6292
            2   C5a C    15.6548  -16.0464
            3   C8y C    15.6493  -16.8714
            4   O5a O    16.3720  -15.6387
            5   C8x C    14.9325  -17.2785
            6   C8y C    14.9269  -18.1035
            7   C8y C    15.6386  -18.5208
            8   C8x C    16.3558  -18.1131
            9   C8y C    16.3614  -17.2881
            10  X   I    14.2097  -18.5112
            11  N2b N    15.6329  -19.3457
            12  N0  N    16.3438  -19.7732 #+
            13  N2b N    17.0531  -20.1946 #-
            14  C8y C    14.9412  -14.8042
            15  C8x C    14.2208  -13.5625
            16  C8x C    14.2208  -14.3917
            17  C8x C    14.9412  -13.1459
            18  C8y C    15.6574  -13.5625
            19  C8y C    15.6538  -14.3917
            20  N5x N    16.3707  -14.8072
            21  C8x C    17.0911  -14.3978
            22  C8x C    17.0946  -13.5686
            23  C8y C    16.3778  -13.1489
            24  C1c C    16.3750  -12.3209
            25  C1y C    17.0917  -11.9084
            26  N1y N    17.9607  -11.4161
            27  C1x C    17.9602  -10.6749
            28  C1x C    18.8505  -11.8866
            29  C1y C    17.5112  -10.8170
            30  C1y C    17.5147  -10.2335
            31  C1x C    18.4368  -11.2343
            32  C1b C    17.2043   -9.4672
            33  C1x C    16.6818  -11.3157
            34  O1a O    15.6601  -11.9091
            35  C1a C    17.7117   -8.8166
            36  O1a O    17.0784  -16.8801
BOND        40
            1     2   4 2
            2    11  12 2
            3    12  13 2
            4     3   5 2
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     8   9 2
            9     9   3 1
            10    2   3 1
            11    6  10 1
            12    1   2 1
            13   23  24 1
            14   15  16 1
            15   25  26 1
            16   24  25 1
            17   16  14 2
            18   14  19 1
            19   18  17 1
            20   17  15 2
            21   18  19 2
            22   19  20 1
            23   26  27 1
            24   26  28 1
            25   33  29 1
            26   27  30 1
            27   28  31 1
            28   30  32 1 #Up
            29   29  30 1
            30   29  31 1
            31   25  33 1
            32   20  21 2
            33   21  22 1
            34   24  34 1 #Up
            35   22  23 2
            36   23  18 1
            37   32  35 1
            38   14   1 1
            39    7  11 1
            40    9  36 1


entry: C11601
name: --- - LDS-751
formula: C21H23N2S. O4Cl
kcf:
ATOM        29
            1   C8x C    11.8699  -12.7875
            2   C8x C    12.5906  -12.3703
            3   C8x C    11.8699  -13.6151
            4   C8y C    13.3044  -12.7841
            5   C8x C    12.5906  -14.0289
            6   C8y C    13.3079  -13.6151
            7   S2x S    14.0941  -12.5220
            8   N5y N    14.1010  -13.8668 #+
            9   C8y C    14.5854  -13.1902
            10  C1b C    14.3619  -14.6495
            11  C1a C    15.1701  -14.8150
            12  C2b C    15.4066  -13.1887
            13  C2b C    15.8176  -12.4753
            14  C2b C    16.6409  -12.4766
            15  C2b C    17.0519  -11.7632
            16  C8y C    17.8769  -11.7624
            17  C8x C    18.2859  -12.4747
            18  C8x C    19.1109  -12.4740
            19  C8y C    19.5227  -11.7591
            20  C8x C    19.1096  -11.0450
            21  C8x C    18.2846  -11.0458
            22  N1c N    20.3477  -11.7584
            23  C1a C    20.7609  -12.4725
            24  C1a C    20.7596  -11.0435
            25  X   Cl   17.9792  -15.4708
            26  O0  O    17.9750  -14.6458
            27  O0  O    17.1542  -15.4708
            28  O0  O    17.9750  -16.2958
            29  O0  O    18.8042  -15.4708 #-
BOND        30
            1     2   4 1
            2    13  14 1
            3     3   5 2
            4    14  15 2
            5     4   6 2
            6    15  16 1
            7     4   7 1
            8     6   8 1
            9     7   9 1
            10    5   6 1
            11    8   9 2
            12   16  17 2
            13   17  18 1
            14   18  19 2
            15   19  20 1
            16   20  21 2
            17   21  16 1
            18   19  22 1
            19    8  10 1
            20   22  23 1
            21   22  24 1
            22   10  11 1
            23    1   2 2
            24   25  26 2
            25    9  12 1
            26   25  27 2
            27    1   3 1
            28   25  28 2
            29   12  13 2
            30   25  29 1


entry: C11602
name: --- - MC-207,110
formula: C25H30N6O2
kcf:
ATOM        33
            1   N1a N    12.3750  -14.3000
            2   C1c C    13.0917  -13.8875
            3   C5a C    13.8083  -14.2958
            4   N1b N    14.5250  -13.8833
            5   C1c C    15.2417  -14.2917
            6   C5a C    15.9583  -13.8792
            7   N1b N    16.6750  -14.2875
            8   C8y C    17.3875  -13.8750
            9   C1b C    13.0899  -13.0583
            10  C8y C    13.8076  -12.6401
            11  C8x C    14.5228  -13.0570
            12  C8x C    15.2405  -12.6388
            13  C8x C    15.2387  -11.8096
            14  C8x C    14.5191  -11.3987
            15  C8x C    13.8014  -11.8128
            16  O5a O    13.8101  -15.1250
            17  C1b C    15.2435  -15.1208
            18  O5a O    15.9565  -13.0500
            19  C8x C    18.1052  -14.2858
            20  C8x C    18.1032  -12.6309
            21  C8x C    17.3865  -13.0475
            22  C8y C    18.8208  -13.0458
            23  C8y C    18.8207  -13.8706
            24  C8x C    19.5355  -14.2810
            25  C8x C    20.2504  -13.8708
            26  C8x C    20.2505  -13.0460
            27  C8x C    19.5357  -12.6314
            28  C1b C    15.9630  -15.5359
            29  C1b C    15.9648  -16.3651
            30  N1b N    16.6844  -16.7760
            31  C2c C    17.3979  -16.3620
            32  N1a N    18.1175  -16.7729
            33  N2a N    17.3961  -15.5328
BOND        35
            1     5  17 1 #Down
            2     2   9 1 #Up
            3     6  18 2
            4     4   5 1
            5     9  10 1
            6     2   3 1
            7     8  19 2
            8    19  23 1
            9    22  20 1
            10   20  21 2
            11   21   8 1
            12    5   6 1
            13    1   2 1
            14    6   7 1
            15    3   4 1
            16   10  11 2
            17   11  12 1
            18   22  23 1
            19   23  24 2
            20   24  25 1
            21   25  26 2
            22   26  27 1
            23   27  22 2
            24   12  13 2
            25   17  28 1
            26   13  14 1
            27   28  29 1
            28   14  15 2
            29   29  30 1
            30   15  10 1
            31   30  31 1
            32    7   8 1
            33   31  32 1
            34    3  16 2
            35   31  33 2


entry: C11603
name: --- - Monochloro-monoglutathionyl melphalan
formula: C23H34ClN5O8S
kcf:
ATOM        38
            1   C1c C    17.0754  -17.6289
            2   C5a C    17.7855  -18.0382
            3   N1b N    16.3687  -18.0382
            4   C1b C    17.0892  -16.6677
            5   O5a O    17.7855  -18.8530
            6   C5a C    15.6629  -17.6289
            7   S2a S    16.3060  -16.2130
            8   C1b C    14.9562  -18.0382
            9   O5a O    15.6629  -16.8147
            10  C1b C    14.2497  -17.6289
            11  C1c C    13.5396  -18.0382
            12  C6a C    12.8372  -17.6289
            13  N1a N    13.5396  -18.8530
            14  O6a O    12.1306  -18.0382
            15  O6a O    12.8406  -16.8147
            16  N1b N    18.4954  -17.6285
            17  C1b C    19.2012  -18.0379
            18  C6a C    19.9111  -17.6282
            19  O6a O    20.6211  -18.0375
            20  O6a O    19.9109  -16.8132
            21  C8y C    16.3060  -13.7268
            22  N1c N    17.0233  -14.1372
            23  C8x C    15.5888  -14.1372
            24  C8x C    16.3060  -12.8958
            25  C1b C    17.0233  -14.9682
            26  C1b C    17.7440  -13.7268
            27  C8x C    14.8681  -13.7268
            28  C8x C    15.5888  -12.4786
            29  C1b C    16.3060  -15.3855
            30  C1b C    18.4578  -14.1372
            31  C8y C    14.8716  -12.9027
            32  X   Cl   19.1750  -13.7268
            33  C1b C    14.1543  -12.4855
            34  C1c C    13.4371  -12.9027
            35  C6a C    12.7164  -12.4855
            36  N1a N    13.4371  -13.7303
            37  O6a O    12.0026  -12.9027
            38  O6a O    12.7164  -11.6544
BOND        38
            1    18  19 2
            2    18  20 1
            3     1   2 1
            4     1   3 1
            5     1   4 1 #Up
            6     2   5 2
            7     3   6 1
            8     4   7 1
            9     6   8 1
            10    6   9 2
            11    8  10 1
            12   10  11 1
            13   11  12 1 #Down
            14   11  13 1
            15   12  14 1
            16   12  15 2
            17    2  16 1
            18   16  17 1
            19   17  18 1
            20   21  22 1
            21   21  23 2
            22   21  24 1
            23   22  25 1
            24   22  26 1
            25   23  27 1
            26   24  28 2
            27   25  29 1
            28   26  30 1
            29   27  31 2
            30   29   7 1
            31   30  32 1
            32   31  33 1
            33   33  34 1
            34   34  35 1
            35   34  36 1
            36   35  37 1
            37   35  38 2
            38   28  31 1


entry: C11604
name: --- - N-tert-Butyloxycarbonyl-deacetyl-leupeptin - N-t-Boc-deacetyl-leupeptin
formula: C23H44N6O5
kcf:
ATOM        34
            1   C1c C    15.3027  -14.7939
            2   N1b N    14.5889  -14.3801
            3   C5a C    16.0199  -14.3801
            4   C1b C    15.3027  -15.6214
            5   C5a C    13.8717  -14.7939
            6   N1b N    16.7372  -14.7939
            7   O5a O    16.0199  -13.5525
            8   C1c C    16.0199  -16.0387
            9   C1c C    13.1544  -14.3801
            10  O5a O    13.8717  -15.6214
            11  C1c C    17.4510  -14.3801
            12  C1a C    16.7372  -15.6180
            13  C1a C    16.0234  -16.8697
            14  C1b C    13.1544  -13.5525
            15  N1b N    12.4372  -14.7939
            16  C1b C    18.1682  -14.7939
            17  C4a C    17.4510  -13.5525
            18  C1c C    13.8717  -13.1352
            19  C7a C    11.7199  -14.3801
            20  C1b C    18.8820  -14.3801
            21  O4a O    18.1682  -13.1352
            22  C1a C    13.8717  -12.3076
            23  C1a C    14.5889  -13.5490
            24  O7a O    11.0096  -14.7939
            25  O7a O    11.7199  -13.5525
            26  C1b C    19.5992  -14.7939
            27  N1b N    20.3165  -14.3801
            28  C2c C    21.0337  -14.7939
            29  N1a N    21.0337  -15.6214
            30  N2a N    21.7510  -14.3801
            31  C1d C    10.2936  -14.3842
            32  C1a C     9.5807  -14.7995
            33  C1a C    10.2903  -13.5592
            34  C1a C    10.2875  -15.2083
BOND        33
            1     2   5 1
            2     3   6 1
            3     3   7 2
            4     4   8 1
            5     5   9 1
            6     5  10 2
            7     6  11 1
            8     8  12 1
            9     8  13 1
            10    9  14 1
            11    9  15 1 #Up
            12   11  16 1
            13   11  17 1
            14   14  18 1
            15   15  19 1
            16   16  20 1
            17   17  21 2
            18   18  22 1
            19   18  23 1
            20   19  24 1
            21   19  25 2
            22   20  26 1
            23   26  27 1
            24   27  28 1
            25   28  29 1
            26   28  30 2
            27   24  31 1
            28    1   2 1
            29   31  32 1
            30    1   3 1
            31   31  33 1
            32    1   4 1
            33   31  34 1


entry: C11605
formula: C11H11N3O7S
name:
--- 
- NAc-DNP-Cys
- N-Acetyl 2,4-dinitrophenyl cysteine
- N-Acetyl-S-(2,4-dinitrophenyl)-L-cysteine

kcf:
ATOM        22
            1   C8y C    15.2889  -15.9455
            2   C8x C    16.0120  -15.5224
            3   C8y C    16.0036  -14.6834
            4   C8y C    15.2742  -14.2712
            5   C8x C    14.5510  -14.6987
            6   C8x C    14.5573  -15.5340
            7   N2b N    15.2976  -16.7890 #+
            8   N2b N    16.7265  -14.2627 #+
            9   O0  O    14.5766  -17.2200 #-
            10  O3a O    16.0258  -17.2073
            11  O0  O    17.4548  -14.6810 #-
            12  O3a O    16.7199  -13.4311
            13  S2a S    15.2767  -13.4359
            14  N1b N    16.6738  -11.7957
            15  C5a C    17.3839  -12.1973
            16  O5a O    17.3839  -13.0115
            17  C1a C    18.0857  -11.7885
            18  C1c C    15.9776  -12.2110
            19  C6a C    15.2675  -11.8053
            20  O6a O    14.5671  -12.2206
            21  O6a O    15.2620  -10.9928
            22  C1b C    15.9831  -13.0235
BOND        22
            1     3   4 2
            2     4   5 1
            3     7   9 1
            4     5   6 2
            5    13   4 1
            6     7  10 2
            7     6   1 1
            8     8  11 1
            9     1   7 1
            10    1   2 2
            11    8  12 2
            12    3   8 1
            13    2   3 1
            14   15  17 1
            15   19  21 2
            16   14  15 1
            17   18  22 1 #Up
            18   14  18 1
            19   22  13 1
            20   15  16 2
            21   18  19 1
            22   19  20 1


entry: C11606
name: --- - NAc-FnorLRF-amide - N-Acetyl-phenylalanyl-norleucyl-arginyl-phenylalanyl-amide
formula: C32H46N8O5
kcf:
ATOM        45
            1   N1b N    18.8391  -15.4421
            2   C1c C    19.5534  -15.8550
            3   C5a C    20.2681  -15.4430
            4   N1a N    20.9823  -15.8559
            5   O5a O    20.2685  -14.6180
            6   C1b C    19.5529  -16.6800
            7   C8y C    20.2671  -17.0930
            8   C8x C    20.9788  -16.6820
            9   C8x C    21.6930  -17.0949
            10  C8x C    21.6926  -17.9199
            11  C8x C    20.9779  -18.3320
            12  C8x C    20.2636  -17.9191
            13  C5a C    18.1147  -15.8492
            14  O5a O    18.1106  -16.6783
            15  C1c C    17.3939  -15.4367
            16  C1b C    17.3928  -14.6075
            17  C1b C    18.1109  -14.1899
            18  C1b C    18.1099  -13.3607
            19  N1b N    16.6805  -15.8510
            20  C5a C    15.9597  -15.4426
            21  O5a O    15.9556  -14.6135
            22  C1c C    15.2389  -15.8551
            23  N1b N    14.5208  -15.4417
            24  C1b C    15.2378  -16.6843
            25  C1b C    15.9559  -17.1019
            26  C1b C    15.9549  -17.9311
            27  C5a C    13.8000  -15.8501
            28  O5a O    13.7959  -16.6792
            29  C1c C    13.0792  -15.4376
            30  N1b N    12.3611  -15.8510
            31  C1b C    13.0781  -14.6084
            32  C8y C    13.7962  -14.1908
            33  C5a C    11.6471  -15.4376
            34  C1a C    10.9322  -15.8492
            35  O5a O    11.6482  -14.6126
            36  C8x C    14.5136  -14.6024
            37  C8x C    15.2317  -14.1848
            38  C8x C    15.2291  -13.3541
            39  C8x C    14.5084  -12.9410
            40  C8x C    13.7903  -13.3586
            41  C1a C    16.6689  -18.3444
            42  N1b N    18.8239  -12.9473
            43  C2c C    18.8229  -12.1223
            44  N1a N    19.5369  -11.7089
            45  N2a N    18.1079  -11.7107
BOND        46
            1     3   4 1
            2    22  23 1
            3    20  22 1
            4    19  20 1
            5    22  24 1
            6    24  25 1
            7    25  26 1
            8    20  21 2
            9     3   5 2
            10    2   3 1
            11    2   6 1
            12    7   8 2
            13   13  15 1
            14    1  13 1
            15   15  16 1
            16   29  30 1
            17   27  29 1
            18   23  27 1
            19   29  31 1
            20   31  32 1
            21   27  28 2
            22   16  17 1
            23   30  33 1
            24   17  18 1
            25   33  34 1
            26   33  35 2
            27   13  14 2
            28    8   9 1
            29   15  19 1
            30    9  10 2
            31   32  36 2
            32   36  37 1
            33   37  38 2
            34   38  39 1
            35   39  40 2
            36   40  32 1
            37   10  11 1
            38   26  41 1
            39   11  12 2
            40   18  42 1
            41   12   7 1
            42   42  43 1
            43    1   2 1
            44   43  44 1
            45    6   7 1
            46   43  45 2


entry: C11607
name: --- - N-Acetyl-leu-leu-leu-leu-leu-tyr-amide - NAc-L5Y-amide
formula: C41H69N7O8
kcf:
ATOM        56
            1   N1b N    20.6324  -14.5175
            2   C1c C    21.3467  -14.9304
            3   C5a C    22.0614  -14.5184
            4   N1a N    22.7756  -14.9313
            5   O5a O    22.0618  -13.6934
            6   C1b C    21.3462  -15.7554
            7   C8y C    22.0604  -16.1684
            8   C8x C    22.7721  -15.7574
            9   C8x C    23.4863  -16.1703
            10  C8y C    23.4859  -16.9953
            11  C8x C    22.7712  -17.4074
            12  C8x C    22.0569  -16.9945
            13  O1a O    24.2001  -17.4082
            14  C5a C    19.9080  -14.9246
            15  O5a O    19.9039  -15.7537
            16  C1c C    19.1872  -14.5121
            17  C1b C    19.1861  -13.6829
            18  C1c C    19.9042  -13.2653
            19  C1a C    19.9032  -12.4361
            20  C1a C    20.6234  -13.6811
            21  N1b N    18.4738  -14.9264
            22  C5a C    17.7530  -14.5180
            23  O5a O    17.7489  -13.6889
            24  C1c C    17.0322  -14.9305
            25  C1b C    17.0311  -15.7597
            26  C1c C    17.7492  -16.1773
            27  C1a C    17.7482  -17.0065
            28  C1a C    18.4684  -15.7615
            29  N1b N    16.3141  -14.5171
            30  C5a C    15.5897  -14.9242
            31  O5a O    15.5856  -15.7533
            32  C1c C    14.8689  -14.5117
            33  C1b C    14.8678  -13.6825
            34  C1c C    15.5859  -13.2649
            35  C1a C    15.5849  -12.4357
            36  C1a C    16.3051  -13.6807
            37  N1b N    14.1555  -14.9260
            38  C5a C    13.4347  -14.5176
            39  O5a O    13.4306  -13.6885
            40  C1c C    12.7139  -14.9301
            41  N1b N    11.9958  -14.5167
            42  C1b C    12.7128  -15.7593
            43  C1c C    13.4309  -16.1769
            44  C1a C    13.4299  -17.0061
            45  C1a C    14.1501  -15.7611
            46  C5a C    11.2750  -14.9251
            47  O5a O    11.2709  -15.7542
            48  C1c C    10.5542  -14.5126
            49  N1b N     9.8361  -14.9260
            50  C1b C    10.5531  -13.6834
            51  C1c C    11.2712  -13.2658
            52  C1a C    11.2702  -12.4366
            53  C1a C    11.9904  -13.6816
            54  C5a C     9.1221  -14.5126
            55  C1a C     8.4072  -14.9242
            56  O5a O     9.1232  -13.6876
BOND        56
            1    18  19 1
            2    18  20 1
            3    14  15 2
            4     8   9 1
            5    16  21 1
            6     9  10 2
            7    10  11 1
            8    11  12 2
            9    12   7 1
            10    1   2 1
            11   10  13 1
            12    6   7 1
            13    3   4 1
            14   24  29 1
            15   22  24 1
            16   21  22 1
            17   24  25 1
            18   25  26 1
            19   26  27 1
            20   26  28 1
            21   22  23 2
            22    3   5 2
            23    2   3 1
            24    2   6 1
            25    7   8 2
            26   14  16 1
            27    1  14 1
            28   16  17 1
            29   17  18 1
            30   30  31 2
            31   32  37 1
            32   40  41 1
            33   38  40 1
            34   37  38 1
            35   40  42 1
            36   42  43 1
            37   43  44 1
            38   43  45 1
            39   38  39 2
            40   30  32 1
            41   29  30 1
            42   32  33 1
            43   48  49 1
            44   46  48 1
            45   41  46 1
            46   48  50 1
            47   50  51 1
            48   51  52 1
            49   51  53 1
            50   46  47 2
            51   33  34 1
            52   49  54 1
            53   34  35 1
            54   54  55 1
            55   34  36 1
            56   54  56 2


entry: C11608
name: --- - Nafenopin glucuronide
formula: C26H30O9
kcf:
ATOM        35
            1   O7a O    14.5291  -14.3800
            2   C1y C    13.7810  -14.7400
            3   O2x O    13.0727  -14.3323
            4   C1y C    13.7810  -15.5621
            5   C1y C    12.3574  -14.7400
            6   C1y C    13.0727  -15.9732
            7   O1a O    14.4928  -15.9732
            8   C1y C    12.3574  -15.5621
            9   C6a C    11.6457  -14.3323
            10  O1a O    13.0762  -16.7953
            11  O1a O    11.6457  -15.9766
            12  O6a O    11.6491  -13.5102
            13  O6a O    10.9381  -14.7400
            14  C8x C    21.7084  -14.3708
            15  C8x C    21.7084  -15.2000
            16  C8x C    20.2718  -14.3708
            17  C8x C    20.9880  -13.9583
            18  C8y C    20.2718  -15.2000
            19  C8y C    20.9900  -15.6132
            20  C1x C    20.9928  -16.4402
            21  C1x C    20.2774  -16.8540
            22  C1x C    19.5593  -16.4450
            23  C1y C    19.5565  -15.6181
            24  C8y C    17.4025  -14.3789
            25  O2a O    16.6852  -13.9651
            26  C8x C    17.3956  -15.2038
            27  C8x C    18.1169  -13.9616
            28  C1d C    15.9672  -14.3789
            29  C8x C    18.1169  -15.6183
            30  C8x C    18.8349  -14.3720
            31  C7a C    15.2492  -13.9651
            32  C1a C    16.4914  -15.0520
            33  C1a C    15.4872  -15.0486
            34  C8y C    18.8349  -15.2038
            35  O7a O    15.2492  -13.1368
BOND        38
            1     6   8 1
            2     2   1 1 #Up
            3     2   3 1
            4     2   4 1
            5     3   5 1
            6     4   6 1
            7     4   7 1 #Down
            8     5   8 1
            9     5   9 1 #Up
            10    6  10 1 #Up
            11    8  11 1 #Down
            12    9  12 1
            13    9  13 2
            14   14  15 2
            15   15  19 1
            16   18  16 1
            17   16  17 2
            18   17  14 1
            19   18  19 2
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  18 1
            25   24  25 1
            26   24  26 2
            27   24  27 1
            28   25  28 1
            29   26  29 1
            30   27  30 2
            31   28  31 1
            32   28  32 1
            33   28  33 1
            34   29  34 2
            35   31   1 1
            36   31  35 2
            37   30  34 1
            38   34  23 1


entry: C11609
name: --- - Nigericin
formula: C40H68O11
kcf:
ATOM        51
            1   C1y C    10.5768  -15.6072
            2   C1c C    10.1766  -16.3002
            3   C6a C     9.3711  -16.3002
            4   C1a C    10.5699  -16.9925
            5   O6a O     8.9632  -16.9925
            6   O6a O     8.8017  -15.7266
            7   C1z C    14.1926  -13.5355
            8   O2x O    14.9870  -14.1366
            9   O2x O    13.7880  -14.2242
            10  C1y C    14.5893  -12.8357
            11  C1y C    13.7915  -12.8391
            12  C1z C    15.7883  -13.5320
            13  C1y C    12.9902  -14.2208
            14  C1x C    15.3914  -12.8357
            15  C1y C    12.9971  -12.8391
            16  C1y C    16.5902  -13.5320
            17  C1a C    16.1402  -12.6355
            18  C1b C    12.5858  -14.9172
            19  C1x C    12.5927  -13.5320
            20  O2a O    12.5892  -12.1400
            21  O2x O    17.4164  -14.1366
            22  C1x C    16.9871  -12.8322
            23  C1z C    18.1935  -13.5251
            24  C1x C    17.7891  -12.8322
            25  C1y C    18.9914  -13.5251
            26  C1a C    18.5835  -12.8288
            27  O2x O    19.8107  -14.0945
            28  C1y C    20.5871  -13.5176
            29  C1x C    20.1867  -12.8288
            30  C1a C    18.9845  -12.1289
            31  C1y C    21.3891  -13.5176
            32  O2x O    21.7824  -14.2139
            33  C1y C    21.7935  -12.8288
            34  C1z C    22.5845  -14.2174
            35  C1x C    22.5879  -12.8322
            36  C1a C    21.3857  -12.1289
            37  C1y C    22.9848  -13.5286
            38  C1b C    23.4072  -14.2139
            39  O1a O    22.5810  -15.0366
            40  C1a C    23.7902  -13.5251
            41  O1a O    23.8185  -14.9241
            42  C1y C    11.7845  -14.9152
            43  C1x C    11.3857  -14.2186
            44  C1x C    10.5844  -14.2167
            45  C1y C    10.1800  -14.9130
            46  O2x O    11.3823  -15.6092
            47  C1a C     9.3745  -14.9111
            48  C1y C    19.3796  -12.8218
            49  C1a C    14.1889  -12.1421
            50  C1a C    14.9875  -12.1375
            51  C1a C    11.7760  -12.1415
BOND        56
            1    13  19 1
            2    15  20 1 #Up
            3    16  21 1
            4    16  22 1
            5    21  23 1
            6    22  24 1
            7    23  25 1
            8    23  26 1 #Down
            9    25  27 1
            10   25  48 1
            11   27  28 1
            12   48  29 1
            13   48  30 1 #Up
            14   28  31 1
            15   31  32 1
            16   31  33 1
            17   32  34 1
            18   33  35 1
            19   33  36 1 #Up
            20   34  37 1
            21   34  38 1 #Down
            22   34  39 1 #Up
            23   37  40 1 #Up
            24   38  41 1
            25   12  14 1
            26   15  19 1
            27   23  24 1
            28   28  29 1
            29   35  37 1
            30   11  49 1 #Up
            31    3   6 2
            32   18  42 1
            33    1   2 1
            34    2   3 1
            35    2   4 1 #Up
            36   42  43 1
            37   43  44 1
            38   44  45 1
            39   45   1 1
            40    1  46 1
            41   46  42 1
            42    3   5 1
            43   45  47 1 #Up
            44    7   8 1 #Up
            45    7   9 1
            46    7  10 1
            47    7  11 1
            48    8  12 1
            49    9  13 1
            50   10  14 1
            51   11  15 1
            52   12  16 1
            53   12  17 1 #Down
            54   10  50 1 #Down
            55   13  18 1
            56   20  51 1


entry: C11610
name: --- - Pepsinostreptin - N-Isobutyrylpepstatin - Isobutyryl-Val-Val-Sta-Ala-Sta
formula: C33H61N5O9
comment: Sta = statine =(3S,4S)-4-Amino-3-hydroxy-6-methylheptanoic acid
kcf:
ATOM        47
            1   C1a C     8.4250  -15.2375
            2   C1c C     9.1375  -15.6500
            3   C5a C     9.8542  -15.2333
            4   N1b N    10.5708  -15.6458
            5   C1c C    11.2875  -15.2292
            6   C5a C    12.0042  -15.6417
            7   N1b N    12.7208  -15.2250
            8   C1c C    13.4375  -15.6375
            9   C5a C    14.1542  -15.2208
            10  N1b N    14.8667  -15.6333
            11  C1c C    15.5833  -15.2167
            12  C1c C    16.3000  -15.6292
            13  C1b C    17.0167  -15.2125
            14  C5a C    17.7333  -15.6250
            15  N1b N    18.4500  -15.2083
            16  C1c C    19.1667  -15.6208
            17  C5a C    19.8792  -15.2042
            18  N1b N    20.5958  -15.6167
            19  C1c C    21.3125  -15.2000
            20  C1c C    22.0292  -15.6125
            21  C1b C    22.7458  -15.1958
            22  C6a C    23.4625  -15.6083
            23  O6a O    24.1798  -15.1894
            24  O6a O    23.4651  -16.4375
            25  O1a O    22.0310  -16.4417
            26  O5a O    19.8750  -14.3750
            27  O5a O    17.7292  -16.4542
            28  O1a O    16.2958  -16.4583
            29  O5a O    14.1500  -14.3917
            30  O5a O    12.0000  -16.4708
            31  O5a O     9.8500  -14.4042
            32  C1b C    21.3107  -14.3708
            33  C1c C    22.0284  -13.9568
            34  C1a C    22.0266  -13.1276
            35  C1a C    22.7480  -14.3677
            36  C1a C    19.1685  -16.4500
            37  C1b C    15.5815  -14.3875
            38  C1c C    16.2993  -13.9734
            39  C1a C    16.2974  -13.1443
            40  C1a C    17.0188  -14.3844
            41  C1c C    13.4393  -16.4667
            42  C1a C    12.7216  -16.8807
            43  C1a C    14.1589  -16.8776
            44  C1c C    11.2857  -14.4000
            45  C1a C    12.0034  -13.9859
            46  C1a C    10.5661  -13.9891
            47  C1a C     9.1393  -16.4792
BOND        46
            1    22  24 2
            2     1   2 1
            3    20  25 1 #Down
            4    12  13 1
            5    17  26 2
            6     6   7 1
            7    14  27 2
            8    13  14 1
            9    12  28 1 #Down
            10    3   4 1
            11    9  29 2
            12   14  15 1
            13    6  30 2
            14    7   8 1
            15    3  31 2
            16   15  16 1
            17   19  32 1 #Up
            18   32  33 1
            19   16  17 1
            20   33  34 1
            21    8   9 1
            22   33  35 1
            23   17  18 1
            24   16  36 1 #Down
            25    4   5 1
            26   11  37 1 #Up
            27   18  19 1
            28   37  38 1
            29    9  10 1
            30   38  39 1
            31   19  20 1
            32   38  40 1
            33    2   3 1
            34    8  41 1 #Down
            35   20  21 1
            36   41  42 1
            37   10  11 1
            38   41  43 1
            39   21  22 1
            40    5  44 1 #Up
            41    5   6 1
            42   44  45 1
            43   22  23 1
            44   44  46 1
            45   11  12 1
            46    2  47 1


entry: C11611
name: --- - Phenyl beta-D-glucopyranoside - Phenylglucoside
formula: C12H16O6
kcf:
ATOM        18
            1   C1y C    16.3292  -12.8668
            2   O2x O    15.6154  -12.4496
            3   C1y C    16.3292  -13.6978
            4   O2a O    17.0464  -12.4530
            5   C1y C    14.8947  -12.8668
            6   C1y C    15.6154  -14.1082
            7   O1a O    17.0464  -14.1082
            8   C8y C    17.7602  -12.8634
            9   C1y C    14.8947  -13.6978
            10  C1b C    14.1740  -12.4496
            11  O1a O    15.6154  -14.9392
            12  C8x C    17.7602  -13.6875
            13  C8x C    18.4775  -12.4496
            14  O1a O    14.1740  -14.1116
            15  O1a O    13.4568  -12.8668
            16  C8x C    18.4775  -14.0978
            17  C8x C    19.1913  -12.8634
            18  C8x C    19.1913  -13.6875
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 2
            12    8  13 1
            13    9  14 1 #Down
            14   10  15 1
            15   12  16 1
            16   13  17 2
            17   16  18 2
            18    6   9 1
            19   17  18 1


entry: C11612
name: --- - Polymyxin B
formula: C55H95N16O13R
comment: Polymyxin B1 ( R = -CH3) Polymyxin B2 ( R = -H)
kcf:
ATOM        85
            1   N1x N    30.8251  -19.9729
            2   C1y C    29.7148  -13.8034
            3   C5x C    30.8751  -13.1257
            4   O5x O    30.8673  -11.7784
            5   N1x N    28.5429  -13.1320
            6   C1y C    36.6541  -19.3830
            7   N1x N    34.3226  -19.3705
            8   C1y C    33.1529  -20.0379
            9   C5x C    31.9949  -19.3578
            10  O5x O    31.9903  -18.2361
            11  C5x C    35.4881  -20.0438
            12  O5x O    35.4846  -21.3982
            13  N1x N    36.6456  -18.0287
            14  C5x C    37.8159  -17.3444
            15  O5x O    38.9873  -18.0144
            16  C1y C    37.7652  -14.0642
            17  N1x N    32.0463  -13.7961
            18  C1y C    33.2172  -13.1118
            19  C5x C    34.3812  -13.7890
            20  O5x O    34.3460  -15.1365
            21  N1x N    35.5452  -13.1047
            22  C1b C    38.8828  -13.3143
            23  C1c C    40.0944  -13.9086
            24  C1a C    41.2190  -13.1587
            25  C1a C    40.1182  -15.2528
            26  C1b C    33.2142  -11.7645
            27  C8y C    34.3800  -11.0846
            28  C8x C    35.5414  -11.7623
            29  C8x C    36.7073  -11.0824
            30  C8x C    36.7042   -9.7351
            31  C8x C    35.5353   -9.0605
            32  C8x C    34.3695   -9.7403
            33  C1b C    37.8287  -20.0528
            34  C1b C    37.8291  -21.4072
            35  N1a N    38.9966  -22.0770
            36  C1b C    33.1446  -21.3923
            37  C1b C    31.9732  -22.0551
            38  N1a N    31.9647  -23.4096
            39  C1b C    29.7187  -15.1509
            40  C1b C    30.8881  -15.8246
            41  N1a N    32.0675  -15.2146
            42  C1y C    29.6798  -19.2476
            43  C1c C    29.6660  -17.8314
            44  C5x C    28.4854  -19.8757
            45  N1x N    27.3471  -19.1575
            46  O5x O    28.5064  -21.2289
            47  C1x C    27.4033  -17.8112
            48  C1a C    30.8603  -17.2033
            49  O1a O    28.5276  -17.1131
            50  C1x C    26.2580  -17.0859
            51  C5x C    26.9884  -13.1260
            52  O5x O    26.3867  -11.9558
            53  C1y C    26.3061  -14.3609
            54  N1b N    25.1049  -13.6480
            55  C5a C    23.9409  -14.3252
            56  C1c C    22.7769  -13.6480
            57  O5a O    23.9409  -15.6727
            58  N1b N    21.6087  -14.3239
            59  C5a C    20.4422  -13.6451
            60  C1b C    22.7786  -12.3007
            61  C1b C    23.9467  -11.6319
            62  N1a N    23.9483  -10.2775
            63  O5a O    20.4439  -12.2978
            64  C1c C    19.2742  -14.3210
            65  N1b N    18.1006  -13.6423
            66  C1c C    19.2725  -16.0183
            67  O1a O    20.4390  -16.6971
            68  C1a C    18.0972  -16.6940
            69  C5a C    16.9326  -14.3181
            70  C1c C    15.7661  -13.6465
            71  O5a O    16.9309  -15.6654
            72  N1b N    14.5979  -14.3151
            73  C5a C    13.4314  -13.6436
            74  C1b C    12.2633  -14.3122
            75  C1b C    15.7678  -12.2921
            76  C1b C    16.9358  -11.6233
            77  N1a N    16.9375  -10.2689
            78  O5a O    13.4330  -12.2892
            79  C1b C    11.0897  -13.6406
            80  C1b C     9.9217  -14.3093
            81  C1b C     8.7552  -13.6377
            82  C1c C     7.5870  -14.3064
            83  C1b C     6.4205  -13.6348
            84  C1a C     7.5853  -15.6538
            85  R   R     5.2525  -14.3036
BOND        86
            1     2   5 1
            2    42  43 1 #Down
            3    22  23 1
            4    42  44 1
            5     6  13 1
            6    44  45 1
            7    23  24 1
            8    44  46 2
            9     3   4 2
            10   45  47 1
            11   23  25 1
            12   43  48 1
            13   43  49 1 #Down
            14   13  14 1
            15   18  26 1 #Down
            16   47  50 1
            17   53  50 1 #Down
            18    7   8 1
            19    5  51 1
            20   26  27 1
            21   51  52 2
            22   14  15 2
            23   51  53 1
            24    8   9 1
            25   53  54 1
            26    9  10 2
            27   54  55 1
            28    3   2 1
            29   55  56 1
            30    7  11 1
            31   55  57 2
            32   27  28 2
            33   56  58 1
            34   28  29 1
            35   58  59 1
            36   29  30 2
            37   56  60 1 #Up
            38   30  31 1
            39   60  61 1
            40   31  32 2
            41   61  62 1
            42   32  27 1
            43   59  63 2
            44   59  64 1
            45    6  33 1 #Up
            46   64  65 1
            47   11  12 2
            48   64  66 1 #Down
            49   33  34 1
            50   66  67 1 #Down
            51   18  19 1
            52   66  68 1
            53   34  35 1
            54   65  69 1
            55   19  20 2
            56   69  70 1
            57    8  36 1 #Up
            58   69  71 2
            59   19  21 1
            60   70  72 1
            61   36  37 1
            62   72  73 1
            63   17  18 1
            64   73  74 1
            65   37  38 1
            66   70  75 1 #Up
            67   17   3 1
            68   75  76 1
            69    1   9 1
            70   76  77 1
            71   21  16 1
            72   73  78 2
            73    2  39 1 #Down
            74   74  79 1
            75   14  16 1
            76   79  80 1
            77   39  40 1
            78   80  81 1
            79   11   6 1
            80   81  82 1
            81   40  41 1
            82   82  83 1
            83   16  22 1 #Up
            84   82  84 1
            85    1  42 1
            86   83  85 1


entry: C11613
name: --- - Polymyxin B sulfate - Polymixin B sulfate
formula: C55H95N16O13R. xH2SO4
comment: Polymyxin B1 (R=CH3), Polymyxin B2 (R=H)
kcf:
ATOM        90
            1   N1x N    19.8912  -20.5274
            2   C1y C    19.2354  -16.8835
            3   C5x C    19.9207  -16.4832
            4   O5x O    19.9161  -15.6874
            5   N1x N    18.5432  -16.4868
            6   C1y C    23.3341  -20.1790
            7   N1x N    21.9571  -20.1716
            8   C1y C    21.2662  -20.5658
            9   C5x C    20.5821  -20.1641
            10  O5x O    20.5794  -19.5016
            11  C5x C    22.6455  -20.5693
            12  O5x O    22.6433  -21.3693
            13  N1x N    23.3292  -19.3792
            14  C5x C    24.0203  -18.9749
            15  O5x O    24.7122  -19.3706
            16  C1y C    23.9904  -17.0374
            17  N1x N    20.6125  -16.8792
            18  C1y C    21.3042  -16.4750
            19  C5x C    21.9917  -16.8750
            20  O5x O    21.9708  -17.6708
            21  N1x N    22.6792  -16.4708
            22  C1b C    24.6505  -16.5945
            23  C1c C    25.3661  -16.9456
            24  C1a C    26.0304  -16.5026
            25  C1a C    25.4215  -17.7395
            26  C1b C    21.3024  -15.6791
            27  C8y C    21.9909  -15.2776
            28  C8x C    22.6770  -15.6778
            29  C8x C    23.3655  -15.2763
            30  C8x C    23.3637  -14.4804
            31  C8x C    22.6733  -14.0820
            32  C8x C    21.9848  -14.4836
            33  C1b C    24.0279  -20.5746
            34  C1b C    24.0281  -21.3746
            35  N1a N    24.7177  -21.7703
            36  C1b C    21.2612  -21.3658
            37  C1b C    20.5693  -21.7573
            38  N1a N    20.5643  -22.5573
            39  C1b C    19.2378  -17.6793
            40  C1b C    19.9284  -18.0773
            41  N1a N    20.6250  -17.7169
            42  C1y C    19.2147  -20.0991
            43  C1c C    19.2479  -19.3039
            44  C5x C    18.5093  -20.4700
            45  N1x N    17.8370  -20.0458
            46  O5x O    18.4803  -21.2693
            47  C1x C    17.8701  -19.2506
            48  C1a C    19.9534  -18.9329
            49  O1a O    18.5756  -18.8797
            50  C1x C    17.1936  -18.8223
            51  C5x C    17.6250  -16.4833
            52  O5x O    17.2697  -15.7921
            53  C1y C    17.2220  -17.2127
            54  N1b N    16.5125  -16.7917
            55  C5a C    15.8250  -17.1917
            56  C1c C    15.1375  -16.7917
            57  O5a O    15.8250  -17.9875
            58  N1b N    14.4475  -17.1908
            59  C5a C    13.7586  -16.7900
            60  C1b C    15.1385  -15.9958
            61  C1b C    15.8285  -15.6009
            62  N1a N    15.8294  -14.8009
            63  O5a O    13.7595  -15.9941
            64  C1c C    13.0686  -17.1891
            65  N1b N    12.3755  -16.7882
            66  C1c C    13.0676  -17.9849
            67  O1a O    13.7566  -18.3858
            68  C1a C    12.3735  -18.3841
            69  C5a C    11.6855  -17.1874
            70  C1c C    10.9965  -16.7907
            71  O5a O    11.6845  -17.9832
            72  N1b N    10.3065  -17.1857
            73  C5a C     9.6176  -16.7890
            74  C1b C     8.9276  -17.1840
            75  C1b C    10.9975  -15.9907
            76  C1b C    11.6875  -15.5957
            77  N1a N    11.6885  -14.7957
            78  O5a O     9.6186  -15.9890
            79  C1b C     8.2345  -16.7873
            80  C1b C     7.5445  -17.1823
            81  C1b C     6.8555  -16.7856
            82  C1c C     6.1656  -17.1805
            83  C1b C     5.4766  -16.7839
            84  C1a C     6.1646  -17.9764
            85  R   R     4.7866  -17.1788
            86  S4a S     8.5418  -21.6607
            87  O1d O     7.7135  -21.6607
            88  O1d O     9.3701  -21.6607
            89  O3c O     8.5384  -20.8289
            90  O3c O     8.5384  -22.4889
BOND        90
            1     6  13 1
            2    43  48 1
            3    43  49 1 #Down
            4    23  25 1
            5    47  50 1
            6    53  50 1 #Down
            7    18  26 1 #Down
            8     5  51 1
            9    13  14 1
            10   51  52 2
            11   26  27 1
            12   51  53 1
            13    2   5 1
            14   53  54 1
            15   14  15 2
            16   54  55 1
            17    7   8 1
            18   55  56 1
            19    8   9 1
            20   55  57 2
            21    9  10 2
            22   56  58 1
            23   27  28 2
            24   58  59 1
            25   28  29 1
            26   56  60 1 #Up
            27   29  30 2
            28   60  61 1
            29   30  31 1
            30   61  62 1
            31   31  32 2
            32   59  63 2
            33   32  27 1
            34   59  64 1
            35   64  65 1
            36    6  33 1 #Up
            37   64  66 1 #Down
            38    7  11 1
            39   66  67 1 #Down
            40   33  34 1
            41   66  68 1
            42    3   4 2
            43   65  69 1
            44   34  35 1
            45   69  70 1
            46   18  19 1
            47   69  71 2
            48    8  36 1 #Up
            49   70  72 1
            50   19  20 2
            51   72  73 1
            52   36  37 1
            53   73  74 1
            54   19  21 1
            55   70  75 1 #Up
            56   37  38 1
            57   75  76 1
            58   17   3 1
            59   76  77 1
            60    1   9 1
            61   73  78 2
            62   17  18 1
            63   74  79 1
            64    2  39 1 #Down
            65   79  80 1
            66   21  16 1
            67   80  81 1
            68   39  40 1
            69   81  82 1
            70   14  16 1
            71   82  83 1
            72   40  41 1
            73   82  84 1
            74   11  12 2
            75   83  85 1
            76    1  42 1
            77   16  22 1 #Up
            78   42  43 1 #Down
            79   11   6 1
            80   42  44 1
            81   22  23 1
            82   44  45 1
            83    3   2 1
            84   44  46 2
            85   23  24 1
            86   45  47 1
            87   86  87 1
            88   86  88 1
            89   86  89 2
            90   86  90 2


entry: C11614
name: --- - Prenyl-Cys methyl esters
formula: C10H17N2O3SR(C2H2NOR)n
kcf:
ATOM        22
            1   N1a N    14.5208  -12.9667
            2   C1c C    15.2333  -12.5500
            3   C5a C    15.9500  -12.9625
            4   N1b N    16.9542  -12.5458
            5   C1c C    17.6708  -12.9583
            6   C5a C    18.3875  -12.5417
            7   N1b N    19.4417  -12.9542
            8   C1c C    20.1542  -12.5375
            9   C7a C    20.8708  -12.9500
            10  O7a O    21.5875  -12.5333
            11  R   R    15.2315  -11.7208
            12  O5a O    15.9518  -13.7917
            13  R   R    17.6726  -13.7875
            14  O5a O    18.3857  -11.7125
            15  S2a S    20.1524  -11.7083
            16  O7a O    20.8726  -13.7792
            17  C1b C    20.8667  -11.2958
            18  C2b C    21.5833  -11.7042
            19  C2c C    22.3000  -11.2917
            20  C1a C    23.0167  -11.7000
            21  C1a C    22.2982  -10.4625
            22  C1a C    22.3032  -12.9436
BOND        21
            1     9  16 2
            2    15  17 1
            3     8   9 1
            4    17  18 1
            5     4   5 1
            6    18  19 2
            7     9  10 1
            8    19  20 1
            9     2   3 1
            10    2  11 1 #Up
            11    5   6 1
            12    3  12 2
            13    1   2 1
            14    5  13 1 #Down
            15    6   7 1
            16    6  14 2
            17    3   4 1
            18   19  21 1
            19    8  15 1 #Up
            20    7   8 1
            21   10  22 1


entry: C11615
formula: C45H54N8O10
name:
--- 
- Pristinamycin IA
- Vernamycin B alpha
- Mikamycin B
- 4-[4-(Dimethylamino)-N-methyl-L-phenylalanine]virginiamycin S1

kcf:
ATOM        63
            1   N1y N    13.8285  -14.8294
            2   C1y C    13.8410  -15.6473
            3   C5x C    14.5400  -14.4098
            4   C1x C    13.1317  -14.4266
            5   C5x C    14.5481  -16.0457
            6   C1x C    13.1398  -16.0556
            7   C1y C    14.5343  -13.5988
            8   O5x O    15.3285  -14.6181
            9   C1x C    12.4270  -14.8392
            10  N1x N    15.2528  -15.6374
            11  O5x O    14.5470  -16.8637
            12  C5x C    12.4259  -15.6572
            13  C1b C    13.8273  -13.2037
            14  N1y N    14.9293  -12.8918
            15  C1y C    15.9598  -16.0324
            16  O5x O    11.7211  -16.0622
            17  C8y C    13.8216  -12.3893
            18  C5x C    15.7438  -12.8861
            19  C1a C    14.9202  -12.0774
            20  C8y C    15.9689  -16.8503
            21  C7x C    16.6569  -15.6164
            22  C8x C    14.5228  -11.9699
            23  C8x C    13.1077  -11.9901
            24  C1y C    16.1430  -12.1791
            25  O5x O    16.1529  -13.5874
            26  C8x C    15.2677  -17.2622
            27  C8x C    16.6753  -17.2487
            28  O7x O    17.3639  -16.0190
            29  O7x O    16.6478  -14.8060
            30  C8x C    14.5102  -11.1554
            31  C8x C    13.0985  -11.1722
            32  N1y N    16.9575  -12.1733
            33  C1x C    15.8852  -11.4078
            34  C8x C    15.2734  -18.0766
            35  C8x C    16.6844  -18.0633
            36  C1y C    18.0686  -15.6030
            37  C8y C    13.7998  -10.7570
            38  C5x C    17.3658  -12.8712
            39  C1x C    17.2038  -11.3985
            40  C1x C    16.5377  -10.9273
            41  C8x C    15.9839  -18.4827
            42  C1y C    18.7756  -16.0057
            43  C1a C    17.6533  -14.9025
            44  C1y C    18.1769  -12.8655
            45  O5x O    16.9605  -13.5783
            46  C5x C    18.3882  -14.3586
            47  N1b N    18.7779  -16.8236
            48  N1x N    18.5929  -13.5668
            49  C1b C    18.9948  -12.8598
            50  O5x O    17.5963  -14.1504
            51  C5a C    19.4849  -17.2221
            52  C1a C    19.3940  -12.1493
            53  C8y C    19.4906  -18.0331
            54  O5a O    20.1931  -16.8102
            55  C8y C    20.2045  -18.4358
            56  N5x N    18.7894  -18.4526
            57  C8x C    20.2172  -19.2502
            58  O1a O    20.9058  -18.0163
            59  C8x C    18.7985  -19.2671
            60  C8x C    19.5124  -19.6655
            61  N1c N    13.7901   -9.9320
            62  C1a C    14.4997   -9.5112
            63  C1a C    13.0709   -9.5279
BOND        68
            1     1   4 1
            2     2   5 1
            3     2   6 1
            4     3   7 1
            5     3   8 2
            6     4   9 1
            7     5  10 1
            8     5  11 2
            9     6  12 1
            10    7  13 1
            11    7  14 1
            12   10  15 1
            13   12  16 2
            14   13  17 1
            15   14  18 1
            16   14  19 1
            17   15  20 1
            18   15  21 1
            19   17  22 2
            20   17  23 1
            21   18  24 1
            22   18  25 2
            23   20  26 2
            24   20  27 1
            25   21  28 1
            26   21  29 2
            27   22  30 1
            28   23  31 2
            29   24  32 1
            30   24  33 1
            31   26  34 1
            32   27  35 2
            33   28  36 1
            34   30  37 2
            35   32  38 1
            36   32  39 1
            37   33  40 1
            38   34  41 2
            39   36  42 1
            40   36  43 1
            41   38  44 1
            42   38  45 2
            43   42  46 1
            44   42  47 1
            45   44  48 1
            46   44  49 1
            47   46  50 2
            48   47  51 1
            49   49  52 1
            50   51  53 1
            51   51  54 2
            52   53  55 1
            53   53  56 2
            54   55  57 2
            55   55  58 1
            56   56  59 1
            57   57  60 1
            58    9  12 1
            59   31  37 1
            60   35  41 1
            61   39  40 1
            62   46  48 1
            63   59  60 2
            64   37  61 1
            65    1   2 1
            66   61  62 1
            67    1   3 1
            68   61  63 1


entry: C11616
formula: C44H52N8O10
name:
--- 
- Pristinamycin IB
- Vernamycin B beta
- 4-[N-Methyl-4-(methylamino)-L-phenylalanine]virginiamycin S1

kcf:
ATOM        62
            1   N1y N    13.8285  -14.4127
            2   C1y C    13.8410  -15.2306
            3   C5x C    14.5400  -13.9931
            4   C1x C    13.1317  -14.0099
            5   C5x C    14.5481  -15.6290
            6   C1x C    13.1398  -15.6389
            7   C1y C    14.5343  -13.1821
            8   O5x O    15.3285  -14.2014
            9   C1x C    12.4270  -14.4225
            10  N1x N    15.2528  -15.2207
            11  O5x O    14.5470  -16.4470
            12  C5x C    12.4259  -15.2405
            13  C1b C    13.8273  -12.7870
            14  N1y N    14.9293  -12.4751
            15  C1y C    15.9598  -15.6157
            16  O5x O    11.7211  -15.6455
            17  C8y C    13.8216  -11.9726
            18  C5x C    15.7438  -12.4694
            19  C1a C    14.9202  -11.6607
            20  C8y C    15.9689  -16.4336
            21  C7x C    16.6569  -15.1997
            22  C8x C    14.5228  -11.5532
            23  C8x C    13.1077  -11.5734
            24  C1y C    16.1430  -11.7624
            25  O5x O    16.1529  -13.1707
            26  C8x C    15.2677  -16.8455
            27  C8x C    16.6753  -16.8320
            28  O7x O    17.3639  -15.6023
            29  O7x O    16.6478  -14.3893
            30  C8x C    14.5102  -10.7387
            31  C8x C    13.0985  -10.7555
            32  N1y N    16.9575  -11.7566
            33  C1x C    15.8852  -10.9911
            34  C8x C    15.2734  -17.6599
            35  C8x C    16.6844  -17.6466
            36  C1y C    18.0686  -15.1863
            37  C8y C    13.7998  -10.3403
            38  C5x C    17.3658  -12.4545
            39  C1x C    17.2038  -10.9818
            40  C1x C    16.5377  -10.5106
            41  C8x C    15.9839  -18.0660
            42  C1y C    18.7756  -15.5890
            43  C1a C    17.6533  -14.4858
            44  C1y C    18.1769  -12.4488
            45  O5x O    16.9605  -13.1616
            46  C5x C    18.3882  -13.9419
            47  N1b N    18.7779  -16.4069
            48  N1x N    18.5929  -13.1501
            49  C1b C    18.9948  -12.4431
            50  O5x O    17.5963  -13.7337
            51  C5a C    19.4849  -16.8054
            52  C1a C    19.3940  -11.7326
            53  C8y C    19.4906  -17.6164
            54  O5a O    20.1931  -16.3935
            55  C8y C    20.2045  -18.0191
            56  N5x N    18.7894  -18.0359
            57  C8x C    20.2172  -18.8335
            58  O1a O    20.9058  -17.5996
            59  C8x C    18.7985  -18.8504
            60  C8x C    19.5124  -19.2488
            61  N1b N    13.7901   -9.5154
            62  C1a C    14.4997   -9.0945
BOND        67
            1     1   3 1
            2     1   4 1
            3     2   5 1
            4     2   6 1
            5     3   7 1
            6     3   8 2
            7     4   9 1
            8     5  10 1
            9     5  11 2
            10    6  12 1
            11    7  13 1
            12    7  14 1
            13   10  15 1
            14   12  16 2
            15   13  17 1
            16   14  18 1
            17   14  19 1
            18   15  20 1
            19   15  21 1
            20   17  22 2
            21   17  23 1
            22   18  24 1
            23   18  25 2
            24   20  26 2
            25   20  27 1
            26   21  28 1
            27   21  29 2
            28   22  30 1
            29   23  31 2
            30   24  32 1
            31   24  33 1
            32   26  34 1
            33   27  35 2
            34   28  36 1
            35   30  37 2
            36   32  38 1
            37   32  39 1
            38   33  40 1
            39   34  41 2
            40   36  42 1
            41   36  43 1
            42   38  44 1
            43   38  45 2
            44   42  46 1
            45   42  47 1
            46   44  48 1
            47   44  49 1
            48   46  50 2
            49   47  51 1
            50   49  52 1
            51   51  53 1
            52   51  54 2
            53   53  55 1
            54   53  56 2
            55   55  57 2
            56   55  58 1
            57   56  59 1
            58   57  60 1
            59    9  12 1
            60   31  37 1
            61   35  41 1
            62   39  40 1
            63   46  48 1
            64   59  60 2
            65   37  61 1
            66    1   2 1
            67   61  62 1


entry: C11617
formula: C44H52N8O10
name:
--- 
- Pristinamycin IC
- Vernamycin B gamma
- 2-D-Alanine-4-[4-(dimethylamino)-N-methyl-L- phenylalanine]virginiamycin S1

kcf:
ATOM        62
            1   N1y N    13.8285  -13.9960
            2   C1y C    13.8410  -14.8139
            3   C5x C    14.5400  -13.5764
            4   C1x C    13.1317  -13.5932
            5   C5x C    14.5481  -15.2123
            6   C1x C    13.1398  -15.2222
            7   C1y C    14.5343  -12.7654
            8   O5x O    15.3285  -13.7847
            9   C1x C    12.4270  -14.0058
            10  N1x N    15.2528  -14.8040
            11  O5x O    14.5470  -16.0303
            12  C5x C    12.4259  -14.8238
            13  C1b C    13.8273  -12.3703
            14  N1y N    14.9293  -12.0584
            15  C1y C    15.9598  -15.1990
            16  O5x O    11.7211  -15.2288
            17  C8y C    13.8216  -11.5559
            18  C5x C    15.7438  -12.0527
            19  C1a C    14.9202  -11.2440
            20  C8y C    15.9689  -16.0169
            21  C7x C    16.6569  -14.7830
            22  C8x C    14.5228  -11.1365
            23  C8x C    13.1077  -11.1567
            24  C1y C    16.1430  -11.3457
            25  O5x O    16.1529  -12.7540
            26  C8x C    15.2677  -16.4288
            27  C8x C    16.6753  -16.4153
            28  O7x O    17.3639  -15.1856
            29  O7x O    16.6478  -13.9726
            30  C8x C    14.5102  -10.3220
            31  C8x C    13.0985  -10.3388
            32  N1y N    16.9575  -11.3399
            33  C1x C    15.8852  -10.5744
            34  C8x C    15.2734  -17.2432
            35  C8x C    16.6844  -17.2299
            36  C1y C    18.0686  -14.7696
            37  C8y C    13.7998   -9.9236
            38  C5x C    17.3658  -12.0378
            39  C1x C    17.2038  -10.5651
            40  C1x C    16.5377  -10.0939
            41  C8x C    15.9839  -17.6493
            42  C1y C    18.7756  -15.1723
            43  C1a C    17.6533  -14.0691
            44  C1y C    18.1769  -12.0321
            45  O5x O    16.9605  -12.7449
            46  C5x C    18.3882  -13.5252
            47  N1b N    18.7779  -15.9902
            48  N1x N    18.5929  -12.7334
            49  O5x O    17.5963  -13.3170
            50  C5a C    19.4849  -16.3887
            51  C8y C    19.4906  -17.1997
            52  O5a O    20.1931  -15.9768
            53  C8y C    20.2045  -17.6024
            54  N5x N    18.7894  -17.6192
            55  C8x C    20.2172  -18.4168
            56  O1a O    20.9058  -17.1829
            57  C8x C    18.7985  -18.4337
            58  C8x C    19.5124  -18.8321
            59  N1c N    13.7901   -9.0987
            60  C1a C    14.4997   -8.6778
            61  C1a C    13.0709   -8.6946
            62  C1a C    18.5827  -11.3138
BOND        67
            1     2   5 1
            2     2   6 1
            3     3   7 1
            4     3   8 2
            5     4   9 1
            6     5  10 1
            7     5  11 2
            8     6  12 1
            9     7  13 1
            10    7  14 1
            11   10  15 1
            12   12  16 2
            13   13  17 1
            14   14  18 1
            15   14  19 1
            16   15  20 1
            17   15  21 1
            18   17  22 2
            19   17  23 1
            20   18  24 1
            21   18  25 2
            22   20  26 2
            23   20  27 1
            24   21  28 1
            25   21  29 2
            26   22  30 1
            27   23  31 2
            28   24  32 1
            29   24  33 1
            30   26  34 1
            31   27  35 2
            32   28  36 1
            33   30  37 2
            34   32  38 1
            35   32  39 1
            36   33  40 1
            37   34  41 2
            38   36  42 1
            39   36  43 1
            40   38  44 1
            41   38  45 2
            42   42  46 1
            43   42  47 1
            44   44  48 1
            45   46  49 2
            46   47  50 1
            47   50  51 1
            48   50  52 2
            49   51  53 1
            50   51  54 2
            51   53  55 2
            52   53  56 1
            53   54  57 1
            54   55  58 1
            55    9  12 1
            56   31  37 1
            57   35  41 1
            58   39  40 1
            59   46  48 1
            60   57  58 2
            61   37  59 1
            62    1   2 1
            63   59  60 1
            64    1   3 1
            65   59  61 1
            66    1   4 1
            67   44  62 1


