# compounds

entry: C01218
name: --- - 6-Phospho-2-dehydro-D-gluconate - 2-Dehydro-D-gluconate 6-phosphate
formula: C6H11O10P
kcf:
ATOM        17
            1   P1b P    20.8730  -19.6842
            2   O2b O    22.2727  -19.6842
            3   O1c O    19.4671  -19.6842
            4   O1c O    20.8730  -18.2782
            5   O3b O    20.8730  -21.0838
            6   C1b C    23.2790  -19.0134
            7   C1c C    23.2790  -17.6073
            8   C1c C    23.2790  -16.2078
            9   O1a O    24.7753  -17.6202
            10  C1c C    23.2790  -14.8017
            11  O1a O    24.7753  -16.2142
            12  C5a C    23.2790  -13.4022
            13  O1a O    21.9180  -14.7446
            14  C6a C    23.2790  -11.9960
            15  O5a O    24.6849  -13.4022
            16  O6a O    22.0664  -11.2995
            17  O6a O    24.4979  -11.2995
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1
            11   10  12 1
            12   10  13 1
            13   12  14 1
            14   12  15 2
            15   14  16 1
            16   14  17 2


entry: C01219
name: --- - CDP-4-dehydro-6-deoxy-D-glucose
formula: C15H23N3O15P2
kcf:
ATOM        35
            1   C1y C     3.4655   -0.2552
            2   N4y N     3.9793    1.1000
            3   O2x O     2.8000    0.2310
            4   C1y C     3.2207   -1.0069
            5   C8y C     3.2724    1.5069
            6   C8x C     4.6862    1.4931
            7   C1y C     2.1414   -0.2414
            8   C1y C     2.4000   -1.0069
            9   O1a O     3.7000   -1.6586
            10  N5x N     3.2724    2.3172
            11  O5x O     2.5724    1.1103
            12  C8x C     4.6828    2.3138
            13  C1b C     1.3759   -0.0034
            14  O1a O     1.9379   -1.6690
            15  C8y C     3.9793    2.7276
            16  O2b O     0.5690   -0.0034
            17  N1a N     3.9828    3.5345
            18  P1b P    -0.2379   -0.0034
            19  O2c O    -1.0483   -0.0034
            20  O1c O    -0.2379   -0.8103
            21  O3b O    -0.2379    0.8034
            22  P1b P    -1.8552   -0.0034
            23  O2b O    -2.6655    0.0000
            24  O1c O    -1.8586   -0.8103
            25  O3b O    -1.8552    0.8034
            26  C1y C    -3.3621   -0.4000
            27  C1y C    -3.3621   -1.2069
            28  O2x O    -4.0690    0.0000
            29  C1y C    -4.0690   -1.6172
            30  O1a O    -2.6655   -1.6172
            31  C1y C    -4.7690   -0.4000
            32  C5x C    -4.7690   -1.2069
            33  O1a O    -4.0690   -2.4172
            34  C1a C    -5.4621    0.0000
            35  O5x O    -5.4621   -1.6172
BOND        37
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 2
            15   13  16 1
            16   15  17 1
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Down
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   29  32 1
            32   29  33 1 #Up
            33   31  34 1 #Up
            34   32  35 2
            35    7   8 1
            36   12  15 1
            37   31  32 1


entry: C01220
formula: C6H14O12P2
name:
--- 
- 1D-myo-Inositol 1,4-bisphosphate
- D-myo-Inositol 1,4-bisphosphate
- myo-Inositol 1,4-bisphosphate
- Inositol 1,4-bisphosphate

kcf:
ATOM        20
            1   P1b P    18.2994  -14.7637
            2   O2b O    19.6992  -14.7637
            3   O1c O    16.9059  -14.7637
            4   O1c O    18.2994  -13.3702
            5   O3b O    18.2994  -16.1637
            6   C1y C    20.9064  -15.4637
            7   C1y C    22.1137  -14.7637
            8   C1y C    20.9064  -16.8763
            9   C1y C    23.3401  -15.4637
            10  O1a O    22.1137  -13.4402
            11  C1y C    22.1137  -17.5892
            12  O1a O    19.6927  -17.5698
            13  C1y C    23.3401  -16.8763
            14  O1a O    24.5473  -14.7637
            15  O1a O    22.1137  -18.9889
            16  O2b O    24.5537  -17.5698
            17  P1b P    25.9406  -17.5698
            18  O1c O    27.3404  -17.5698
            19  O1c O    25.9406  -16.1700
            20  O3b O    25.9406  -18.9633
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Up
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 1 #Down
            10    8  11 1
            11    8  12 1 #Up
            12    9  13 1
            13    9  14 1 #Up
            14   11  15 1 #Up
            15   13  16 1 #Down
            16   16  17 1
            17   17  18 1
            18   17  19 1
            19   17  20 2
            20   11  13 1


entry: C01221
name: --- - Dihydrostreptomycin 6-phosphate
formula: C21H42N7O15P
kcf:
ATOM        44
            1   C1y C    16.8495  -16.1777
            2   C1y C    17.0930  -15.4147
            3   C1z C    16.0443  -16.1777
            4   O2a O    17.2779  -17.1043
            5   O2a O    17.8388  -14.7695
            6   O2x O    16.4451  -14.9475
            7   C1y C    15.8042  -15.4147
            8   C1b C    15.2495  -16.4944
            9   O1a O    15.8283  -16.9477
            10  C1y C    16.4624  -18.0944
            11  C1y C    17.8422  -13.9754
            12  C1a C    15.0480  -15.1635
            13  O1a O    14.6189  -16.0031
            14  C1y C    16.4624  -18.8988
            15  O2x O    15.7621  -17.6935
            16  C1y C    17.1488  -13.5677
            17  C1y C    18.5391  -13.5677
            18  C1y C    15.7621  -19.3066
            19  N1b N    17.1523  -19.2962
            20  C1y C    15.0686  -18.0944
            21  C1y C    17.1488  -12.7591
            22  N1b N    16.2258  -14.0030
            23  C1y C    18.5391  -12.7591
            24  O1a O    19.2324  -13.9685
            25  C1y C    15.0686  -18.8988
            26  O1a O    15.7586  -20.0924
            27  C1b C    14.3871  -17.7018
            28  C1y C    17.8422  -12.3616
            29  O1a O    16.5741  -12.1216
            30  C2c C    15.5392  -13.5987
            31  O2b O    19.3719  -12.5672
            32  O1a O    14.3788  -19.2962
            33  N1b N    17.8388  -11.5641
            34  N1a N    15.5427  -12.8046
            35  N2a N    14.8458  -13.9961
            36  P1b P    20.1702  -12.5672
            37  C2c C    18.5288  -11.1633
            38  O1c O    20.9719  -12.5741
            39  O1c O    20.1736  -11.7732
            40  O3b O    20.1667  -13.3690
            41  N1a N    19.2221  -11.5607
            42  N2a N    18.5253  -10.3635
            43  C1a C    17.8664  -18.8830
            44  O1a O    13.7006  -18.0956
BOND        46
            1     1   3 1
            2     1   4 1 #Down
            3     2   5 1 #Up
            4     2   6 1
            5     3   7 1
            6     3   8 1 #Up
            7     3   9 1
            8    10   4 1 #Up
            9    11   5 1 #Down
            10    7  12 1 #Down
            11    8  13 1
            12   10  14 1
            13   10  15 1
            14   11  16 1
            15   11  17 1
            16   14  18 1
            17   14  19 1 #Up
            18   15  20 1
            19   16  21 1
            20   16  22 1 #Up
            21   17  23 1
            22   17  24 1 #Up
            23   18  25 1
            24   18  26 1 #Down
            25   20  27 1 #Down
            26   21  28 1
            27   21  29 1 #Down
            28   22  30 1
            29   23  31 1 #Down
            30   25  32 1 #Up
            31   28  33 1 #Up
            32   30  34 1
            33   30  35 2
            34   31  36 1
            35   33  37 1
            36   36  38 1
            37   36  39 1
            38   36  40 2
            39   37  41 1
            40   37  42 2
            41    6   7 1
            42   20  25 1
            43   23  28 1
            44   19  43 1
            45    1   2 1
            46   27  44 1


entry: C01222
formula: C16H23N5O15P2
name:
--- 
- GDP-4-dehydro-6-deoxy-D-mannose
- GDP-4-dehydro-6-deoxy-D-talose
- GDP-4-oxo-6-deoxy-D-mannose
- GDP-4-dehydro-D-rhamnose
- GDP-4-keto-6-deoxy-D-mannose

kcf:
ATOM        38
            1   N4y N     3.9345    1.2517
            2   C8y C     3.1621    1.4966
            3   C1y C     3.3034   -0.0759
            4   C8x C     4.4138    1.9035
            5   C8y C     3.1621    2.3138
            6   N5x N     2.4552    1.0862
            7   O2x O     2.6448    0.3897
            8   C1y C     3.0552   -0.8483
            9   N5x N     3.9379    2.5655
            10  C8y C     2.4552    2.7207
            11  C8y C     1.7552    1.4966
            12  C1y C     1.9966   -0.0759
            13  C1y C     2.2414   -0.8483
            14  O1a O     3.5276   -1.5035
            15  N4x N     1.7552    2.3138
            16  O5x O     2.4483    3.5276
            17  N1a N     1.0552    1.1000
            18  C1b C     1.2310    0.1759
            19  O1a O     1.7655   -1.5035
            20  O2b O     0.6276   -0.3621
            21  P1b P    -0.1793   -0.3621
            22  O2c O    -0.9897   -0.3621
            23  O1c O    -0.1828   -1.1690
            24  O3b O    -0.1793    0.4483
            25  P1b P    -1.7931   -0.3621
            26  O2b O    -2.5966   -0.3621
            27  O1c O    -1.7931   -1.1690
            28  O3b O    -1.7931    0.4483
            29  C1y C    -3.2966   -0.7690
            30  C1y C    -3.2966   -1.5862
            31  O2x O    -4.0034   -0.3655
            32  C1y C    -4.0034   -2.0000
            33  O1a O    -2.5966   -1.9897
            34  C1y C    -4.7034   -0.7690
            35  C5x C    -4.7034   -1.5862
            36  O1a O    -4.0069   -2.8069
            37  C1a C    -5.4035   -0.3655
            38  O5x O    -5.4035   -1.9862
BOND        41
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 1
            15   10  16 2
            16   11  17 1
            17   12  18 1 #Up
            18   13  19 1 #Down
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25   25  26 1
            26   25  27 1
            27   25  28 2
            28   29  26 1 #Down
            29   29  30 1
            30   29  31 1
            31   30  32 1
            32   30  33 1 #Up
            33   31  34 1
            34   32  35 1
            35   32  36 1 #Up
            36   34  37 1 #Up
            37   35  38 2
            38    5   9 1
            39   11  15 1
            40   12  13 1
            41   34  35 1


entry: C01223
name: --- - Methyl 2-diazoacetamidohexonate
formula: C9H16N3O3
kcf:
ATOM        15
            1   C1c C    -0.3621    0.3586
            2   N1b N    -0.3621   -0.4241
            3   C1b C    -1.1759    0.7621
            4   C7a C     0.3069    0.7483
            5   C5a C     0.3069   -0.8069
            6   C1b C    -1.9552    0.3241
            7   O7a O     0.3034    1.5207
            8   O7a O     0.9793    0.3621
            9   C1b C     0.9793   -0.4241
            10  O5a O     0.3069   -1.5828
            11  C1b C    -1.9552   -0.6276
            12  C1a C    -0.3655    1.9069
            13  N3a N     1.6483   -0.8069 #+
            14  C1a C    -1.2759   -1.0172
            15  N3a N     2.6103   -0.2931
BOND        14
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    9  13 1
            13   11  14 1
            14   13  15 3


entry: C01224
name: --- - N-Acetyl-beta-D-galactosaminide
formula: C8H14NO6R
kcf:
ATOM        16
            1   C1y C    22.3100  -16.3719
            2   C1y C    22.3100  -15.0115
            3   C1y C    21.1351  -17.0582
            4   N1b N    24.2392  -17.3241
            5   O2x O    21.1351  -14.3374
            6   O2a O    23.4724  -14.3374
            7   C1y C    19.9664  -16.3719
            8   O1a O    21.1288  -18.4064
            9   C5a C    24.2455  -18.6721
            10  C1y C    19.9664  -15.0115
            11  R   R    24.6413  -15.0052
            12  O1a O    18.7977  -17.0397
            13  C1a C    25.4081  -19.3401
            14  O5a O    23.0768  -19.3462
            15  C1b C    18.8038  -14.3374
            16  O1a O    18.8038  -13.0655
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1 #Up
            12    9  13 1
            13    9  14 2
            14   10  15 1 #Up
            15   15  16 1
            16    7  10 1


entry: C01225
name: --- - sn-glycero-3-Phospho-1-inositol - 1-(sn-glycero-3-Phospho)-1D-myo-inositol
formula: C9H19O11P
kcf:
ATOM        21
            1   C1y C    22.8794  -17.1117
            2   C1y C    24.0630  -16.4318
            3   C1y C    22.8794  -18.4968
            4   O2b O    21.6960  -16.4318
            5   C1y C    25.2654  -17.1117
            6   O1a O    24.0630  -15.1995
            7   C1y C    24.0630  -19.1955
            8   O1a O    21.6896  -19.1767
            9   P1b P    20.3235  -16.4318
            10  C1y C    25.2654  -18.4968
            11  O1a O    26.4489  -16.4256
            12  O1a O    24.0630  -20.5678
            13  O2b O    18.9576  -16.4318
            14  O1c O    20.3235  -15.0595
            15  O3b O    20.3235  -17.7980
            16  O1a O    26.4553  -19.1829
            17  C1b C    17.7740  -15.7457
            18  C1c C    17.7550  -13.8003
            19  C1b C    17.7550  -12.4280
            20  O1a O    18.9811  -13.8003
            21  O1a O    18.9386  -11.7419
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    7  12 1 #Up
            12    9  13 1
            13    9  14 1
            14    9  15 2
            15   10  16 1 #Down
            16   13  17 1
            17   17  18 1
            18   18  19 1
            19   18  20 1
            20   19  21 1
            21    7  10 1


entry: C01226
formula: C18H28O3
name:
--- 
- (15Z)-12-Oxophyto-10,15-dienoate
- (15Z)-12-Oxophyto-10,15-dienoic acid
- 9(S),13(S)-12-Oxo-PDA
- 12-Oxo-10,15(Z)-phytodienoic acid

kcf:
ATOM        21
            1   C1y C    13.0858  -15.3566
            2   C1y C    13.0961  -14.5290
            3   C2x C    12.2961  -15.6049
            4   C1b C    13.7996  -15.7807
            5   C5x C    12.3099  -14.2704
            6   C1b C    13.8099  -14.1152
            7   C2x C    11.8203  -14.9255
            8   C1b C    14.5203  -15.3738
            9   O5x O    12.0892  -13.4669
            10  C2b C    14.5203  -14.5359
            11  C1b C    15.2272  -15.7911
            12  C2b C    15.3513  -14.5359
            13  C1b C    15.9513  -15.3876
            14  C1b C    16.0685  -14.1186
            15  C1b C    16.6582  -15.8049
            16  C1a C    16.7789  -14.5393
            17  C1b C    17.3789  -15.4014
            18  C1b C    18.0858  -15.8221
            19  C6a C    18.8099  -15.4117
            20  O6a O    19.5203  -15.8324
            21  O6a O    18.8065  -14.5842
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     6  10 1
            10    8  11 1
            11   10  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 2
            21    5   7 1


entry: C01227
formula: C19H28O2
name:
--- 
- 3beta-Hydroxyandrost-5-en-17-one
- Dehydroepiandrosterone
- Dehydroisoandrosterone
- DHA
- DHEA

kcf:
ATOM        21
            1   C1y C     0.4828   -0.3793
            2   C1y C    -0.2103    0.0172
            3   C1y C     1.1793    0.0310
            4   C1x C     0.4897   -1.1828
            5   C1z C    -0.8966   -0.3828
            6   C1x C    -0.1966    0.8276
            7   C1z C     1.1828    0.8310
            8   C1x C     2.5724    0.0414
            9   C2x C    -0.2034   -1.5759
            10  C2y C    -0.8966   -1.1793
            11  C1x C    -1.5793    0.0069
            12  C1a C    -0.8862    0.5103
            13  C1x C     0.4793    1.2345
            14  C5x C     1.8828    1.2379
            15  C1a C     1.2207    1.8103
            16  C1x C     2.5793    0.8276
            17  C1x C    -1.5862   -1.5759
            18  C1x C    -2.2724   -0.3828
            19  O5x O     1.8793    2.0207
            20  C1y C    -2.2724   -1.1793
            21  O1a O    -2.9483   -1.5655
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   14  19 2
            19   17  20 1
            20   20  21 1 #Up
            21    7  13 1
            22    9  10 2
            23   14  16 1
            24   18  20 1


entry: C01228
formula: C10H17N5O17P4
name:
--- 
- Guanosine 3',5'-bis(diphosphate)
- Guanosine 3'-diphosphate 5'-diphosphate
- Guanosine 5'-diphosphate,3'-diphosphate

kcf:
ATOM        36
            1   N4y N     2.0276    1.4345
            2   C1y C     2.0241   -0.0586
            3   C8y C     1.3069    1.6621
            4   C8x C     2.4690    2.0379
            5   C1y C     1.7966   -0.7655
            6   O2x O     1.4034    0.3897
            7   C8y C     1.3069    2.4207
            8   N5x N     0.6517    1.2793
            9   N5x N     2.0310    2.6552
            10  C1y C     1.0448   -0.7655
            11  O1a O     2.2414   -1.3690
            12  C1y C     0.8000   -0.0483
            13  C8y C     0.6517    2.7966
            14  C8y C     0.0000    1.6621
            15  O2b O     0.6138   -1.3759
            16  C1b C     0.0862    0.1793
            17  N4x N     0.0000    2.4207
            18  O5x O     0.6483    3.5483
            19  N1a N    -0.6517    1.2931
            20  P1b P     0.6103   -2.1241
            21  O2b O    -0.5655   -0.1897
            22  O2c O    -0.1414   -2.1207
            23  O1c O     1.3586   -2.1241
            24  O3b O     0.6103   -2.8724
            25  P1b P    -1.3172   -0.1897
            26  P1b P    -0.8897   -2.1207
            27  O2c O    -2.0655   -0.1897
            28  O1c O    -1.3276   -0.8414
            29  O3b O    -1.3103    0.5586
            30  O1c O    -1.6414   -2.1207
            31  O1c O    -0.8897   -1.3690
            32  O3b O    -0.8931   -2.8690
            33  P1b P    -2.8172   -0.1897
            34  O1c O    -2.8000   -1.0000
            35  O1c O    -3.5655   -0.1897
            36  O3b O    -2.8103    0.5586
BOND        38
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 1
            17   13  18 2
            18   14  19 1
            19   15  20 1
            20   16  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   22  26 1
            26   25  27 1
            27   25  28 1
            28   25  29 2
            29   26  30 1
            30   26  31 1
            31   26  32 2
            32   27  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 2
            36    7   9 1
            37   10  12 1
            38   14  17 1


entry: C01229
name: --- - Phospholipid olefinic fatty acid
formula: C14H22O8PR3
kcf:
ATOM        26
            1   C1c C     9.3943  -18.6861
            2   C1b C     9.3832  -19.5654
            3   O7a O     8.5516  -18.6826
            4   C1b C     9.3943  -17.8109
            5   O2b O    10.1083  -20.1150
            6   C7a C     7.8520  -18.2762
            7   O7a O    10.0793  -17.3526
            8   P1b P    10.9178  -20.1150
            9   C1b C     7.1448  -18.6826
            10  O7a O     7.8630  -17.4480
            11  C7a C    10.0793  -16.5397
            12  O2b O    11.7273  -20.1150
            13  O1c O    10.9281  -19.2668
            14  O3b O    10.9247  -20.9607
            15  C1b C     6.4453  -18.2837
            16  O7a O     9.3721  -16.1332
            17  R   R    10.7823  -16.1332
            18  R   R    12.1456  -20.8221
            19  C1b C     5.7422  -18.6861
            20  C1b C     5.0350  -18.2837
            21  C1b C     4.3314  -18.6861
            22  C1b C     3.6283  -18.2872
            23  C1b C     2.9288  -18.6978
            24  C2b C     2.2257  -18.2906
            25  C2b C     1.4086  -18.2941
            26  R   R     0.7125  -18.7013
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     6  10 2
            10    7  11 1
            11    8  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 1
            15   11  16 2
            16   11  17 1
            17   12  18 1
            18   15  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 2
            25   25  26 1


entry: C01230
name: --- - all-trans-Hexaprenyl diphosphate
formula: C30H52O7P2
kcf:
ATOM        39
            1   C1b C     1.4913    1.4461
            2   C2b C    17.0681    1.0655
            3   C2c C    17.8117    1.4530
            4   C1b C    16.3244    1.4530
            5   C1a C    17.8117    2.2363
            6   C2b C    14.0852    1.0655
            7   C2c C    14.8289    1.4530
            8   C1b C    13.3374    1.4530
            9   C1b C    15.5767    1.0655
            10  C1a C    14.8289    2.2363
            11  C2b C    11.0982    1.0655
            12  C2c C    11.8501    1.4530
            13  C1b C    10.3587    1.4530
            14  C1b C    12.5938    1.0655
            15  C1a C    11.8501    2.2363
            16  C2b C     8.1195    1.0655
            17  C2c C     8.8631    1.4530
            18  C1b C     7.3717    1.4530
            19  C1b C     9.6067    1.0655
            20  C1a C     8.8631    2.2363
            21  C2b C     5.1407    1.0655
            22  C2c C     5.8844    1.4530
            23  C1b C     4.3971    1.4530
            24  C1b C     6.6281    1.0655
            25  C1a C     5.8844    2.2363
            26  C2b C     2.1983    1.0670
            27  C2c C     2.9214    1.4461
            28  C1b C     3.6401    1.0670
            29  C1a C     2.9214    2.1967
            30  C1a C    18.5583    1.0667
            31  O2b O     0.6653    0.9944
            32  P1b P    -0.1535    0.9966
            33  O2c O    -0.9693    0.9931
            34  O1c O    -0.1500    1.8193
            35  O3b O    -0.1569    0.1773
            36  P1b P    -1.7885    0.9966
            37  O1c O    -2.6078    0.9966
            38  O1c O    -1.7885    1.8193
            39  O3b O    -1.7919    0.1773
BOND        38
            1    19  13 1
            2    21  22 2
            3    21  23 1
            4    22  24 1
            5    22  25 1
            6    24  18 1
            7     2   3 2
            8     1  26 1
            9    26  27 2
            10   27  28 1
            11   27  29 1
            12   28  23 1
            13    2   4 1
            14    3  30 1
            15    3   5 1
            16    6   7 2
            17    6   8 1
            18    7   9 1
            19    7  10 1
            20    9   4 1
            21   11  12 2
            22    1  31 1
            23   11  13 1
            24   12  14 1
            25   12  15 1
            26   14   8 1
            27   16  17 2
            28   16  18 1
            29   17  19 1
            30   17  20 1
            31   31  32 1
            32   32  33 1
            33   32  34 1
            34   32  35 2
            35   33  36 1
            36   36  37 1
            37   36  38 1
            38   36  39 2


entry: C01231
name: --- - alpha-D-Glucose 1,6-bisphosphate - alpha-D-Glucose 1,6-biphosphate
formula: C6H14O12P2
kcf:
ATOM        20
            1   P1b P    26.5747  -14.7790
            2   O2b O    25.1812  -14.8047
            3   O1c O    27.9683  -14.7790
            4   O1c O    26.6319  -13.3091
            5   O3b O    26.5876  -16.1725
            6   C1y C    23.9740  -15.5047
            7   C1y C    23.9740  -16.9174
            8   O2x O    22.7473  -14.8112
            9   C1y C    22.7473  -17.6303
            10  O1a O    25.1877  -17.6175
            11  C1y C    21.5402  -15.5047
            12  C1y C    21.5402  -16.9174
            13  O1a O    22.7473  -19.0302
            14  C1b C    20.3329  -14.8112
            15  O1a O    20.3264  -17.6110
            16  O2b O    19.1192  -15.5047
            17  P1b P    17.7256  -15.5047
            18  O1c O    16.3258  -15.5047
            19  O1c O    17.7256  -14.0411
            20  O3b O    17.7191  -16.9046
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Down
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 1 #Down
            10    8  11 1
            11    9  12 1
            12    9  13 1 #Up
            13   11  14 1 #Up
            14   12  15 1 #Down
            15   14  16 1
            16   16  17 1
            17   17  18 1
            18   17  19 1
            19   17  20 2
            20   11  12 1


entry: C01233
name: --- - sn-glycero-3-Phosphoethanolamine - Glycerophosphoethanolamine
formula: C5H14NO6P
kcf:
ATOM        13
            1   O2b O    19.6448  -17.8225
            2   P1b P    20.9832  -17.8225
            3   C1b C    18.4738  -17.1470
            4   O2b O    22.3340  -17.8225
            5   O1c O    20.9832  -16.4778
            6   O3b O    20.9771  -19.1732
            7   C1c C    18.4986  -15.1703
            8   C1b C    23.4989  -18.4978
            9   C1b C    18.4986  -13.8257
            10  O1a O    19.7093  -15.1703
            11  C1b C    24.6702  -17.8225
            12  O1a O    19.6633  -13.1504
            13  N1a N    25.8350  -18.4978
BOND        12
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     7   9 1
            9     7  10 1
            10    8  11 1
            11    9  12 1
            12   11  13 1


entry: C01234
name: --- - 1-Aminocyclopropane-1-carboxylate - 1-Aminocyclopropane-1-carboxylic acid
formula: C4H7NO2
kcf:
ATOM        7
            1   C1z C    21.6337  -16.1657
            2   C6a C    22.5703  -15.6355
            3   C1x C    20.7172  -17.7760
            4   C1x C    22.5604  -17.7760
            5   N1a N    20.8014  -15.5811
            6   O6a O    23.4968  -16.1855
            7   O6a O    22.5052  -14.5603
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   4 1


entry: C01235
name: --- - 1-alpha-D-Galactosyl-myo-inositol - 1-O-alpha-D-Galactosyl-D-myo-inositol - Galactinol
formula: C12H22O11
kcf:
ATOM        23
            1   C1y C    24.7351  -16.0055
            2   O2a O    22.6909  -14.4952
            3   C1y C    25.8701  -15.3535
            4   C1y C    24.7351  -17.3337
            5   C1y C    20.7167  -15.2862
            6   C1y C    27.0232  -16.0055
            7   O1a O    25.8701  -14.1075
            8   C1y C    25.8701  -18.0039
            9   O1a O    23.7257  -18.1707
            10  O2x O    19.5637  -14.6281
            11  C1y C    20.7167  -16.6143
            12  C1y C    27.0232  -17.3337
            13  O1a O    28.2982  -15.3474
            14  O1a O    25.8701  -19.3199
            15  C1y C    18.4287  -15.2862
            16  C1y C    19.5637  -17.2845
            17  O1a O    21.7262  -17.2653
            18  O1a O    28.1642  -17.9918
            19  C1y C    18.4287  -16.6143
            20  C1b C    17.2936  -14.6281
            21  O1a O    19.5637  -18.5944
            22  O1a O    17.2877  -17.2604
            23  O1a O    16.1527  -15.2862
BOND        24
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     5   2 1 #Down
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1 #Up
            13    8  14 1 #Up
            14   10  15 1
            15   11  16 1
            16   11  17 1 #Down
            17   12  18 1 #Down
            18   15  19 1
            19   15  20 1 #Up
            20   16  21 1 #Up
            21   19  22 1 #Up
            22   20  23 1
            23    8  12 1
            24   16  19 1


entry: C01236
name: --- - D-Glucono-1,5-lactone 6-phosphate - 6-Phospho-D-glucono-1,5-lactone
formula: C6H11O9P
kcf:
ATOM        16
            1   P1b P    19.0823  -15.0892
            2   O2b O    20.4807  -15.0892
            3   O1c O    17.6902  -15.0892
            4   O1c O    19.0823  -13.6207
            5   O3b O    19.0823  -16.4813
            6   C1b C    21.6868  -14.3901
            7   C1y C    22.8992  -15.0892
            8   C1y C    22.8992  -16.5005
            9   O7x O    24.1053  -14.3901
            10  C1y C    24.1053  -17.2126
            11  O1a O    21.6868  -17.1935
            12  C7x C    25.3306  -15.0892
            13  C1y C    25.3306  -16.5005
            14  O1a O    24.1053  -18.7511
            15  O7x O    26.5367  -14.3901
            16  O1a O    26.5367  -17.1935
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     7   6 1 #Up
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1 #Down
            11    9  12 1
            12   10  13 1
            13   10  14 1 #Up
            14   12  15 2
            15   13  16 1 #Down
            16   12  13 1


entry: C01239
name: --- - N-Acetyl-beta-D-glucosaminylamine
formula: C8H16N2O5
kcf:
ATOM        15
            1   C1y C    22.5508  -15.5221
            2   C1y C    21.3589  -16.2121
            3   C1y C    22.5508  -14.1609
            4   N1b N    23.9434  -16.8144
            5   C1y C    20.1734  -15.5221
            6   O1a O    21.3589  -17.6434
            7   O2x O    21.3589  -13.4773
            8   N1a N    23.8002  -13.4073
            9   C5a C    25.1102  -17.4981
            10  C1y C    20.1734  -14.1609
            11  O1a O    19.0066  -16.2121
            12  C1a C    25.1038  -18.9357
            13  O5a O    26.2321  -16.8270
            14  C1b C    19.0066  -13.4773
            15  O1a O    17.9654  -14.3617
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    9  12 1
            12    9  13 2
            13   10  14 1 #Up
            14   14  15 1
            15    7  10 1


entry: C01240
name: --- - 2',3'-Cyclic nucleotide - Nucleoside 2',3'-cyclic phosphate
formula: C5H8O6PR
kcf:
ATOM        13
            1   C1y C    -0.2552    0.0966
            2   C1y C     0.5759    0.0966
            3   C1y C    -0.5069    0.8759
            4   O2x O    -0.5069   -0.6897
            5   O2x O     0.8310   -0.6862
            6   C1y C     0.8276    0.8448
            7   O2x O     0.1552    1.3483
            8   C1b C    -1.3000    1.1379
            9   P1b P     0.1655   -1.1724
            10  R   R     1.6172    1.0931
            11  O1a O    -1.9207    0.5828
            12  O1c O     0.7517   -1.7621
            13  O3b O    -0.4345   -1.7621
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1 #Down
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     6  10 1 #Up
            10    8  11 1
            11    9  12 1
            12    9  13 2
            13    5   9 1
            14    6   7 1


entry: C01241
name: --- - Phosphatidyl-N-methylethanolamine
formula: C8H14NO8PR2
kcf:
ATOM        20
            1   C1c C    -1.1897    0.5828
            2   C1b C    -0.4931    0.1793
            3   C1b C    -1.1897    1.3897
            4   O7a O    -1.8897    0.1793
            5   O2b O    -0.4931   -0.6276
            6   O7a O    -0.4931    1.7931
            7   C7a C    -1.8966   -0.6276
            8   P1b P     0.3414   -0.6310
            9   C7a C    -0.4931    2.6000
            10  O7a O    -1.1966   -1.0310
            11  R   R    -2.4690   -1.2000
            12  O2b O     1.1483   -0.6276
            13  O1c O     0.3690    0.1759
            14  O3b O     0.3414   -1.4414
            15  O7a O    -1.1897    3.0069
            16  R   R     0.2103    3.0069
            17  C1b C     1.5483   -1.3241
            18  C1b C     2.3448   -1.3345
            19  N1b N     2.7690   -2.0138
            20  C1a C     3.9276   -2.0517
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     7  10 2
            10    7  11 1
            11    8  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 2
            15    9  16 1
            16   12  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1


entry: C01242
name: --- - S-Aminomethyldihydrolipoylprotein
formula: C9H18NOS2R
kcf:
ATOM        14
            1   C1c C    -1.2241   -0.0552
            2   C1b C    -0.5138   -0.4690
            3   C1b C    -1.9345   -0.4690
            4   S2a S    -1.2241    0.7621
            5   C1b C     0.1966   -0.0552
            6   C1b C    -2.6448   -0.0552
            7   C1b C    -0.5138    1.1724
            8   C1b C     0.9103   -0.4690
            9   S1a S    -2.6448    0.7621
            10  N1a N     0.1966    0.7621
            11  C1b C     1.6172   -0.0552
            12  C5a C     2.3276   -0.4690
            13  O5a O     2.3276   -1.2862
            14  R   R     3.1276   -0.0724
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     7  10 1
            10    8  11 1
            11   11  12 1
            12   12  13 2
            13   12  14 1


entry: C01243
formula: C6H15O15P3
name:
--- 
- 1D-myo-Inositol 1,3,4-trisphosphate
- D-myo-Inositol 1,3,4-trisphosphate
- Inositol 1,3,4-trisphosphate

kcf:
ATOM        24
            1   P1b P    22.1071  -18.9903
            2   O2b O    22.1137  -17.6025
            3   O1c O    20.7065  -18.9839
            4   O1c O    23.5015  -18.9903
            5   O3b O    22.1071  -20.3909
            6   C1y C    22.1200  -16.2018
            7   C1y C    23.3472  -15.4886
            8   C1y C    20.9120  -15.4886
            9   C1y C    23.3472  -14.0751
            10  O2b O    24.5551  -16.1825
            11  C1y C    20.9120  -14.0751
            12  O1a O    19.6977  -16.1825
            13  C1y C    22.1200  -13.3747
            14  O1a O    24.5551  -13.2347
            15  P1b P    25.9495  -16.1825
            16  O2b O    19.6977  -13.3747
            17  O1a O    22.1137  -11.9805
            18  O1c O    27.3436  -16.1825
            19  O1c O    25.9429  -14.7818
            20  O3b O    25.9429  -17.5768
            21  P1b P    18.3034  -13.3683
            22  O1c O    16.9028  -13.3683
            23  O1c O    18.3034  -11.9740
            24  O3b O    18.2971  -14.7690
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Up
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 1 #Down
            10    8  11 1
            11    8  12 1 #Up
            12    9  13 1
            13    9  14 1 #Up
            14   10  15 1
            15   11  16 1 #Up
            16   13  17 1 #Down
            17   15  18 1
            18   15  19 1
            19   15  20 2
            20   16  21 1
            21   21  22 1
            22   21  23 1
            23   21  24 2
            24   11  13 1


entry: C01244
name: --- - 3,5-Diiodo-4-hydroxyphenylpyruvate - 3-(3,5-Diiodo-4-hydroxyphenyl)pyruvate
formula: C9H6I2O4
kcf:
ATOM        15
            1   C8y C    21.5464  -15.4995
            2   C8x C    21.5464  -16.9002
            3   C8x C    20.3249  -14.8025
            4   C1b C    22.7489  -14.7960
            5   C8y C    20.3249  -17.6165
            6   C8y C    19.1225  -15.4995
            7   C5a C    23.9576  -15.4932
            8   C8y C    19.1225  -16.9002
            9   X   I    20.3249  -19.1444
            10  X   I    17.9137  -14.8025
            11  C6a C    25.1600  -14.7897
            12  O5a O    23.9576  -16.8811
            13  O1a O    17.9137  -17.5909
            14  O6a O    26.3624  -15.4867
            15  O6a O    25.1093  -13.5478
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 2
            12    8  13 1
            13   11  14 1
            14   11  15 2
            15    6   8 1


entry: C01245
formula: C6H15O15P3
name:
--- 
- D-myo-Inositol 1,4,5-trisphosphate
- 1D-myo-Inositol 1,4,5-trisphosphate
- Inositol 1,4,5-trisphosphate
- Ins(1,4,5)P3

kcf:
ATOM        24
            1   P1b P    25.6255  -13.5615
            2   O2b O    25.6194  -14.9145
            3   O1c O    24.3485  -13.5676
            4   O1c O    25.6194  -12.2145
            5   O3b O    26.9724  -13.5615
            6   C1y C    23.3148  -16.4331
            7   C1y C    23.3148  -17.7985
            8   C1y C    22.1294  -15.7627
            9   C1y C    22.1294  -18.4876
            10  O2b O    24.4179  -18.4752
            11  C1y C    20.9624  -16.4331
            12  O1a O    22.1294  -14.6197
            13  C1y C    20.9624  -17.7985
            14  O1a O    22.1294  -19.8406
            15  P1b P    25.7585  -18.4690
            16  O2b O    19.7955  -15.7627
            17  O1a O    19.7894  -18.4690
            18  O1c O    27.1118  -18.4690
            19  O1c O    25.7585  -17.1158
            20  O3b O    25.7585  -19.8158
            21  P1b P    18.4424  -15.7503
            22  O1c O    17.0955  -15.7503
            23  O1c O    18.3785  -14.3334
            24  O3b O    18.4361  -17.1034
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Up
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 1 #Down
            10    8  11 1
            11    8  12 1 #Down
            12    9  13 1
            13    9  14 1 #Up
            14   10  15 1
            15   11  16 1 #Up
            16   13  17 1 #Up
            17   15  18 1
            18   15  19 1
            19   15  20 2
            20   16  21 1
            21   21  22 1
            22   21  23 1
            23   21  24 2
            24   11  13 1


entry: C01246
name: --- - Dolichyl beta-D-glucosyl phosphate
formula: C16H31O9P(C5H8)n
kcf:
ATOM        31
            1   C1y C     2.9035   -0.8690
            2   O2x O     2.2034   -0.4621
            3   C1y C     2.9035   -1.6897
            4   O2b O     3.6207   -0.4621
            5   C1y C     1.4897   -0.8690
            6   C1y C     2.2034   -2.1034
            7   O1a O     3.6207   -2.1034
            8   P1b P     3.6241    0.3724
            9   C1y C     1.4897   -1.6897
            10  C1b C     0.7897   -0.4621
            11  O1a O     2.2034   -2.9207
            12  O2b O     2.7931    0.3724
            13  O1c O     4.4586    0.3724
            14  O3b O     3.6207    1.2034
            15  O1a O     0.7897   -2.1034
            16  O1a O     0.1586   -0.9931
            17  C1b C     2.0690    0.7862
            18  C1b C     1.3517    0.3759
            19  C1c C     0.6310    0.7966
            20  C1b C    -0.0897    0.3793
            21  C1a C     0.6276    1.6276
            22  C1b C    -0.9138    0.8000
            23  C2b C    -1.6310    0.3793
            24  C2c C    -2.3586    0.8000
            25  C1b C    -3.0793    0.3793
            26  C1a C    -2.3655    1.6310
            27  C1b C    -3.8586    0.8000
            28  C2b C    -4.5793    0.3793
            29  C2c C    -5.3000    0.8000
            30  C1a C    -6.0241    0.3793
            31  C1a C    -5.3035    1.6310
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 1 #Down
            15   10  16 1
            16   12  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 1
            21   20  22 1
            22   22  23 1
            23   23  24 2
            24   24  25 1
            25   24  26 1
            26   25  27 1
            27   27  28 1
            28   28  29 2
            29   29  30 1
            30   29  31 1
            31    6   9 1


entry: C01249
name: --- - 7,8-Dihydro-7,8-dihydroxykynurenate
formula: C10H9NO5
kcf:
ATOM        16
            1   C8y C    21.7331  -16.8921
            2   C8y C    21.7331  -15.4561
            3   N5x N    22.9863  -17.6164
            4   C1y C    20.4866  -17.6164
            5   C8y C    22.9732  -14.7252
            6   C2x C    20.4866  -14.7449
            7   C8y C    24.2067  -16.8202
            8   C1y C    19.2596  -16.8921
            9   O1a O    20.4802  -19.0392
            10  C8x C    24.2328  -15.4497
            11  O1a O    22.9666  -13.5891
            12  C2x C    19.2596  -15.4561
            13  C6a C    24.9965  -17.3293
            14  O1a O    18.0961  -17.5269
            15  O6a O    24.9898  -18.7520
            16  O6a O    26.0133  -16.7579
BOND        17
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 1
            14   13  15 1
            15   13  16 2
            16    7  10 1
            17    8  12 1


entry: C01250
name: --- - N-Acetyl-L-glutamate 5-semialdehyde - 2-Acetamido-5-oxopentanoate
formula: C7H11NO4
kcf:
ATOM        12
            1   C1c C    20.8851  -15.8225
            2   N1b N    19.6685  -16.5175
            3   C6a C    20.8851  -14.4195
            4   C1b C    22.0949  -16.5175
            5   C5a C    19.6685  -17.9205
            6   O6a O    22.0949  -13.7179
            7   O6a O    19.6685  -13.7179
            8   C1b C    23.3115  -15.8225
            9   C1a C    20.8151  -18.5521
            10  O5a O    18.4587  -18.6221
            11  C4a C    24.5213  -16.5175
            12  O4a O    25.6613  -15.8925
BOND        11
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    8  11 1
            11   11  12 2


entry: C01251
formula: C7H10O7
name:
--- 
- 2-Hydroxybutane-1,2,4-tricarboxylate
- Homocitrate
- Homocitric acid
- 3-Hydroxy-3-carboxyadipic acid
- (R)-2-Hydroxy-1,2,4-butanetricarboxylic acid

kcf:
ATOM        14
            1   C1d C    12.3826   -6.9706
            2   C1b C    11.6746   -7.3874
            3   C1b C    13.1044   -7.3874
            4   C6a C    12.9395   -6.3681
            5   O1a O    11.8361   -6.3012
            6   C1b C    10.9603   -6.9775
            7   C6a C    13.1044   -8.2141
            8   O6a O    13.7456   -6.5503
            9   O6a O    12.6945   -5.5759
            10  C6a C    10.2454   -7.3874
            11  O6a O    12.3895   -8.6240
            12  O6a O    13.8186   -8.6240
            13  O6a O     9.5346   -6.9740
            14  O6a O    10.2488   -8.2141
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     6  10 1
            10    7  11 1
            11    7  12 2
            12   10  13 1
            13   10  14 2


entry: C01252
name: --- - 4-(2-Aminophenyl)-2,4-dioxobutanoate
formula: C10H9NO4
kcf:
ATOM        15
            1   C8y C    20.3046  -16.2062
            2   C5a C    21.5237  -15.5060
            3   C8y C    20.3046  -17.6133
            4   C8x C    19.0792  -15.5060
            5   C1b C    22.7491  -16.2062
            6   O5a O    21.5237  -14.3725
            7   C8x C    19.0856  -18.3201
            8   N1a N    21.5237  -18.3135
            9   C8x C    17.8536  -16.1998
            10  C5a C    23.9552  -15.4930
            11  C8x C    17.8665  -17.6199
            12  C6a C    25.1936  -16.2062
            13  O5a O    23.9111  -14.3816
            14  O6a O    25.1870  -17.8299
            15  O6a O    26.3426  -15.5760
BOND        15
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    7  11 2
            11   10  12 1
            12   10  13 2
            13   12  14 1
            14   12  15 2
            15    9  11 1


entry: C01255
name: --- - N-(6-Aminohexanoyl)-6-aminohexanoate
formula: C12H24N2O3
kcf:
ATOM        17
            1   N1b N    21.8667  -16.5722
            2   C5a C    20.6788  -15.8871
            3   C1b C    23.5949  -15.8055
            4   C1b C    19.4975  -16.5722
            5   O5a O    20.6788  -14.6635
            6   C1b C    24.7764  -16.4906
            7   C1b C    18.3159  -15.8871
            8   C1b C    25.9642  -15.8055
            9   C1b C    17.1282  -16.5722
            10  C1b C    27.1457  -16.4906
            11  C1b C    15.9466  -15.8871
            12  C1b C    28.3273  -15.8055
            13  C1b C    14.7651  -16.5722
            14  C6a C    29.5150  -16.4906
            15  N1a N    13.5773  -15.8871
            16  O6a O    29.5150  -18.2042
            17  O6a O    30.6965  -15.8055
BOND        16
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   14  17 2


entry: C01258
name: --- - 1,2-Didehydropiperidine-2-carboxylate
formula: C6H9NO2
kcf:
ATOM        9
            1   C2y C    22.1853  -16.1900
            2   C1x C    22.1853  -14.7819
            3   N2x N    20.9628  -16.9005
            4   C6a C    23.3949  -16.8812
            5   C1x C    20.9628  -14.0842
            6   C1x C    19.7594  -16.1900
            7   O6a O    23.3886  -18.4865
            8   O6a O    24.5918  -16.1837
            9   C1x C    19.7594  -14.7819
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     6   9 1


entry: C01259
name: --- - 3-Hydroxy-N6,N6,N6-trimethyl-L-lysine
formula: C9H21N2O3
kcf:
ATOM        14
            1   C1c C    -0.7414    0.0103
            2   C1b C    -0.0897   -0.3655
            3   C1c C    -1.3966   -0.3655
            4   O1a O    -0.7414    0.7621
            5   C1b C     0.5621    0.0103
            6   C6a C    -2.0448    0.0103
            7   N1a N    -1.3966   -1.1172
            8   C1b C     1.2138   -0.3655
            9   O6a O    -2.6966   -0.3655
            10  O6a O    -2.0448    0.7621
            11  N1d N     1.8690    0.0103 #+
            12  C1a C     2.8069   -0.5586
            13  C1a C     1.8724    1.0035
            14  C1a C     2.8345    0.5793
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     5   8 1
            8     6   9 1
            9     6  10 2
            10    8  11 1
            11   11  12 1
            12   11  13 1
            13   11  14 1


entry: C01260
name: --- - P1,P4-Bis(5'-adenosyl) tetraphosphate - AppppA
formula: C20H28N10O19P4
kcf:
ATOM        53
            1   N4y N    11.5675  -15.7637
            2   C8y C    12.9034  -15.3609
            3   C1y C    12.3536  -17.8154
            4   C8x C    10.8069  -14.6579
            5   C8y C    12.8841  -14.0379
            6   N5x N    14.0218  -16.0832
            7   O2x O    13.4722  -17.0612
            8   C1y C    12.7243  -19.1128
            9   N5x N    11.6185  -13.6097
            10  C8y C    14.0664  -13.3797
            11  C8x C    15.2106  -15.4442
            12  C1y C    14.5267  -17.8984
            13  C1y C    14.0729  -19.1512
            14  O1a O    11.8036  -20.4745
            15  N5x N    15.2297  -14.0828
            16  N1a N    14.0920  -12.1448
            17  C1b C    15.8241  -17.5342
            18  O1a O    14.9039  -20.3847
            19  O2b O    16.7829  -18.4737
            20  P1b P    18.1251  -18.4672
            21  O2c O    19.5248  -18.4672
            22  O1c O    18.1251  -17.1251
            23  O3b O    18.1439  -19.8094
            24  P1b P    20.8670  -18.4672
            25  O2c O    22.2091  -18.4672
            26  O1c O    20.8670  -17.1251
            27  O3b O    20.8670  -19.8094
            28  P1b P    23.5514  -18.4672
            29  O2c O    24.8935  -18.4672
            30  O1c O    23.5514  -17.1251
            31  O3b O    23.5514  -19.8094
            32  P1b P    26.2421  -18.4672
            33  O2b O    27.5908  -18.4737
            34  O1c O    26.2421  -17.1251
            35  O3b O    26.2421  -19.8094
            36  C1b C    28.5494  -17.5342
            37  C1y C    29.8469  -17.8984
            38  O2x O    30.9015  -17.0612
            39  C1y C    30.3008  -19.1512
            40  C1y C    32.0201  -17.8154
            41  C1y C    31.6429  -19.1128
            42  O1a O    29.4698  -20.3147
            43  N4y N    32.8062  -15.7637
            44  O1a O    32.6399  -20.2645
            45  C8y C    31.5150  -15.3546
            46  C8x C    33.5604  -14.6579
            47  C8y C    31.4894  -14.0379
            48  N5x N    30.3517  -16.0832
            49  N5x N    32.7550  -13.6097
            50  C8y C    30.3071  -13.3797
            51  C8x C    29.1631  -15.4442
            52  N5x N    29.1438  -14.0828
            53  N1a N    30.2815  -12.1448
BOND        58
            1     1   2 1
            2     3   1 1 #Down
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Up
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Down
            17   13  18 1 #Up
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   32  34 1
            34   32  35 2
            35   33  36 1
            36   37  36 1 #Up
            37   37  38 1
            38   37  39 1
            39   38  40 1
            40   39  41 1
            41   39  42 1 #Down
            42   40  43 1 #Up
            43   41  44 1 #Down
            44   43  45 1
            45   43  46 1
            46   45  47 2
            47   45  48 1
            48   46  49 2
            49   47  50 1
            50   48  51 2
            51   50  52 2
            52   50  53 1
            53    5   9 1
            54   11  15 1
            55   12  13 1
            56   40  41 1
            57   47  49 1
            58   51  52 1


entry: C01261
name: --- - P1,P4-Bis(5'-guanosyl) tetraphosphate - GppppG - Bis(5'-guanosyl) tetraphosphate
formula: C20H28N10O21P4
kcf:
ATOM        55
            1   N4y N    11.4158  -15.6448
            2   C8y C    12.7570  -15.2386
            3   C1y C    12.2023  -17.7147
            4   C8x C    10.6483  -14.5293
            5   C8y C    12.7699  -13.8200
            6   N5x N    13.8855  -15.9672
            7   O2x O    13.3372  -16.9538
            8   C1y C    12.5829  -19.0237
            9   N5x N    11.4609  -13.4718
            10  C8y C    13.9370  -13.2395
            11  C8y C    15.0848  -15.3224
            12  C1y C    14.3949  -17.7987
            13  C1y C    13.9370  -19.0624
            14  O1a O    11.5770  -20.2581
            15  N4x N    15.1106  -13.9488
            16  O5x O    13.9111  -12.1764
            17  N1a N    15.8586  -15.7672
            18  C1b C    15.7039  -17.4310
            19  O1a O    14.7818  -20.2369
            20  O2b O    16.6711  -18.3789
            21  P1b P    18.0252  -18.3724
            22  O2c O    19.4374  -18.3724
            23  O1c O    18.0252  -17.0183
            24  O3b O    17.9738  -19.7267
            25  P1b P    20.7917  -18.3724
            26  O2c O    22.1458  -18.3724
            27  O1c O    20.7917  -17.0183
            28  O3b O    20.7917  -19.7267
            29  P1b P    23.5064  -18.3724
            30  O2c O    24.8605  -18.3724
            31  O1c O    23.5064  -17.0183
            32  O3b O    23.5064  -19.7267
            33  P1b P    26.2148  -18.3724
            34  O2b O    27.5752  -18.3789
            35  O1c O    26.2148  -17.0183
            36  O3b O    26.2148  -19.7267
            37  C1b C    28.5490  -17.4310
            38  C1y C    29.8516  -17.7987
            39  O2x O    30.9155  -16.9538
            40  C1y C    30.3160  -19.0624
            41  C1y C    32.0440  -17.7147
            42  C1y C    31.7409  -19.0753
            43  O1a O    29.4711  -20.2369
            44  N4y N    32.8371  -15.6448
            45  O1a O    32.5084  -20.2655
            46  C8y C    31.5346  -15.2320
            47  C8x C    33.6046  -14.5293
            48  C8y C    31.5088  -13.9038
            49  N5x N    30.3610  -15.9672
            50  N5x N    32.7921  -13.4718
            51  C8y C    30.3160  -13.2395
            52  C8y C    29.1616  -15.3224
            53  N4x N    29.1423  -13.9488
            54  O5x O    30.3352  -12.1460
            55  N1a N    28.2874  -15.8853
BOND        60
            1     1   2 1
            2     3   1 1 #Down
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Up
            14   10  15 1
            15   10  16 2
            16   11  17 1
            17   12  18 1 #Down
            18   13  19 1 #Up
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25   25  26 1
            26   25  27 1
            27   25  28 2
            28   26  29 1
            29   29  30 1
            30   29  31 1
            31   29  32 2
            32   30  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 2
            36   34  37 1
            37   38  37 1 #Up
            38   38  39 1
            39   38  40 1
            40   39  41 1
            41   40  42 1
            42   40  43 1 #Down
            43   41  44 1 #Up
            44   42  45 1 #Down
            45   44  46 1
            46   44  47 1
            47   46  48 2
            48   46  49 1
            49   47  50 2
            50   48  51 1
            51   49  52 2
            52   51  53 1
            53   51  54 2
            54   52  55 1
            55    5   9 1
            56   11  15 1
            57   12  13 1
            58   41  42 1
            59   48  50 1
            60   52  53 1


entry: C01262
name: --- - beta-Alanyl-N(pi)-methyl-L-histidine - Anserine
formula: C10H16N4O3
kcf:
ATOM        17
            1   C8y C    25.4489  -16.2086
            2   C1b C    24.1544  -15.7895
            3   N4y N    26.5558  -15.4081
            4   C8x C    25.8741  -17.5093
            5   C1c C    22.9787  -16.4712
            6   C8x C    27.6501  -16.2148
            7   C1a C    26.5433  -13.8072
            8   N5x N    27.2374  -17.4968
            9   N1b N    21.3153  -15.8084
            10  C6a C    22.9787  -17.8344
            11  C5a C    20.1396  -16.4899
            12  O6a O    24.1544  -18.5161
            13  O6a O    21.7968  -18.5161
            14  C1b C    18.9577  -15.8084
            15  O5a O    20.1396  -17.8470
            16  C1b C    17.7820  -16.4899
            17  N1a N    16.6065  -15.8084
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    9  11 1
            11   10  12 1
            12   10  13 2
            13   11  14 1
            14   11  15 2
            15   14  16 1
            16   16  17 1
            17    6   8 2


entry: C01263
name: --- - (6aS,11aS)-3,6a,9-Trihydroxypterocarpan - 3,6,9-Trihydroxypterocarpan - (-)-Glycinol
formula: C15H12O5
kcf:
ATOM        20
            1   C1y C     4.2664   -4.5247
            2   C1z C     4.9816   -4.1240
            3   C8y C     3.5539   -4.1171
            4   O2x O     4.4284   -5.3337
            5   C8y C     5.5900   -4.6806
            6   C1x C     4.9850   -3.2977
            7   O1a O     5.6803   -3.6225
            8   C8y C     3.5573   -3.2866
            9   C8x C     2.8448   -4.5247
            10  C8y C     5.2513   -5.4234
            11  C8x C     6.4094   -4.5971
            12  O2x O     4.2767   -2.8790
            13  C8x C     2.8448   -2.8755
            14  C8x C     2.1296   -4.1171
            15  C8x C     5.7320   -6.0980
            16  C8x C     6.8866   -5.2648
            17  C8y C     2.1296   -3.2866
            18  C8y C     6.5514   -6.0145
            19  O1a O     1.4137   -2.8755
            20  O1a O     7.0322   -6.6857
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 2
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    8  13 1
            13    9  14 2
            14   10  15 1
            15   11  16 2
            16   13  17 2
            17   15  18 2
            18   17  19 1
            19   18  20 1
            20    5  10 2
            21    8  12 1
            22   14  17 1
            23   16  18 1


entry: C01264
name: --- - 2-Acetyl-1-alkyl-sn-glycero-3-phosphate
formula: C5H10O7PR
kcf:
ATOM        14
            1   C1c C    20.2750  -15.8722
            2   C1b C    20.3271  -17.2874
            3   O7a O    21.5763  -15.8722
            4   C1b C    20.3151  -14.3850
            5   O2b O    21.4264  -18.1689
            6   C7a C    22.8615  -15.0865
            7   O2a O    21.3723  -13.7374
            8   P1b P    22.7216  -18.1689
            9   C1a C    23.9948  -15.7343
            10  O7a O    22.8554  -13.9193
            11  R   R    21.3723  -12.3602
            12  O1c O    24.0288  -18.1689
            13  O1c O    22.7515  -16.7836
            14  O3b O    22.7456  -19.6458
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     6  10 2
            10    7  11 1
            11    8  12 1
            12    8  13 1
            13    8  14 2


entry: C01265
name: --- - 3',4',5-Trihydroxy-3,7-dimethoxyflavone - 3,7-Di-O-methylquercetin
formula: C17H14O7
kcf:
ATOM        24
            1   C8y C    20.1268  -27.6750
            2   C8y C    20.8418  -27.2582
            3   C8y C    20.1165  -28.5052
            4   O2x O    19.3981  -27.2547
            5   C8x C    21.5560  -27.6681
            6   C8x C    20.8384  -26.4384
            7   C8y C    19.4050  -28.9289
            8   O2a O    20.8273  -28.9185
            9   C8y C    18.6728  -27.6784
            10  C8y C    22.2744  -27.2582
            11  C8x C    21.5457  -26.0181
            12  C8y C    18.6728  -28.5121
            13  O5x O    19.3976  -29.7067
            14  C8x C    17.9552  -27.2651
            15  C8y C    22.2675  -26.4239
            16  C8y C    17.9552  -28.9323
            17  C8y C    17.2367  -27.6784
            18  O1a O    22.9748  -26.0071
            19  C8x C    17.2367  -28.5121
            20  O2a O    16.5218  -27.2651
            21  C1a C    15.8110  -27.6784
            22  O1a O    17.9916  -29.7750
            23  O1a O    22.9896  -27.6695
            24  C1a C    20.8208  -29.7417
BOND        26
            1     1   3 2
            2     1   4 1
            3     2   5 1
            4     2   6 2
            5     3   7 1
            6     3   8 1
            7     4   9 1
            8     5  10 2
            9     6  11 1
            10    7  12 1
            11    7  13 2
            12    9  14 1
            13   10  15 1
            14   12  16 1
            15   14  17 2
            16   15  18 1
            17   16  19 2
            18   17  20 1
            19   20  21 1
            20    9  12 2
            21   11  15 2
            22   17  19 1
            23   16  22 1
            24   10  23 1
            25    1   2 1
            26    8  24 1


entry: C01266
name: --- - 3'-Deoxydihydrostreptomycin 6-phosphate
formula: C21H42N7O14P
kcf:
ATOM        43
            1   C1y C    27.9948  -21.1639
            2   C1y C    28.4040  -19.9119
            3   C1y C    26.6823  -21.1639
            4   O2a O    29.6742  -22.2657
            5   O2a O    29.9392  -18.5514
            6   O2x O    27.3326  -19.1474
            7   C1y C    26.2852  -19.9119
            8   C1b C    25.3762  -21.8924
            9   C1y C    28.5906  -24.3424
            10  C1y C    29.9090  -16.9259
            11  C1a C    25.0390  -19.5025
            12  O1a O    24.2503  -21.2241
            13  C1y C    28.5906  -25.6667
            14  O2x O    27.4408  -23.6864
            15  C1y C    28.7772  -16.2578
            16  C1y C    31.0588  -16.2578
            17  C1y C    27.4408  -26.3350
            18  C1y C    26.3091  -24.3424
            19  C1y C    28.7772  -14.9335
            20  N1b N    26.9473  -17.0764
            21  C1y C    31.0588  -14.9335
            22  O1a O    32.1905  -16.9080
            23  C1y C    26.3091  -25.6667
            24  O1a O    27.4408  -27.6473
            25  C1b C    25.1775  -23.6864
            26  C1y C    29.9090  -14.2772
            27  O1a O    27.8609  -14.2008
            28  C2c C    25.8155  -16.4203
            29  O2b O    32.1905  -14.2713
            30  O1a O    25.1713  -26.3170
            31  O1a O    24.0396  -24.3424
            32  N1b N    29.9030  -12.9649
            33  N1a N    24.6778  -17.0704
            34  N2a N    25.8215  -15.1081
            35  C2c C    28.7713  -12.3148
            36  N2a N    28.7652  -11.0085
            37  N1a N    27.6395  -12.9709
            38  N1b N    29.7977  -26.3613
            39  C1a C    31.0070  -25.6606
            40  P1b P    33.5905  -14.2713
            41  O1c O    34.9905  -14.2713
            42  O1c O    33.5905  -15.6713
            43  O3b O    33.5905  -12.8713
BOND        45
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     9   4 1 #Up
            9    10   5 1 #Down
            10    7  11 1 #Down
            11    8  12 1
            12    9  13 1
            13    9  14 1
            14   10  15 1
            15   10  16 1
            16   13  17 1
            17   14  18 1
            18   15  19 1
            19   15  20 1 #Up
            20   16  21 1
            21   16  22 1 #Up
            22   17  23 1
            23   17  24 1 #Down
            24   18  25 1 #Down
            25   19  26 1
            26   19  27 1 #Down
            27   20  28 1
            28   21  29 1 #Down
            29   23  30 1 #Up
            30   25  31 1
            31   26  32 1 #Up
            32   28  33 1
            33   28  34 2
            34   32  35 1
            35   35  36 2
            36   35  37 1
            37    6   7 1
            38   18  23 1
            39   21  26 1
            40   13  38 1 #Up
            41   38  39 1
            42   29  40 1
            43   40  41 1
            44   40  42 1
            45   40  43 2


entry: C01267
name: --- - 3-(Imidazol-4-yl)-2-oxopropyl phosphate - Imidazole-acetol phosphate
formula: C6H9N2O5P
kcf:
ATOM        14
            1   C8y C     9.4773   -7.1301
            2   C1b C     8.7780   -6.7307
            3   C8x C     9.4773   -7.8638
            4   N5x N    10.7559   -7.1301
            5   C5a C     8.0753   -7.1301
            6   N4x N    10.1111   -8.2328
            7   C8x C    10.7559   -7.8638
            8   C1b C     7.3794   -6.7307
            9   O2b O     6.6725   -7.1301
            10  O5a O     8.0735   -7.9509
            11  P1b P     5.8500   -7.1292
            12  O1c O     5.8458   -6.3083
            13  O1c O     5.0292   -7.1292
            14  O3b O     5.8458   -7.9500
BOND        14
            1     3   6 1
            2     4   7 2
            3     5   8 1
            4     8   9 1
            5     6   7 1
            6     5  10 2
            7     1   2 1
            8     9  11 1
            9     1   3 2
            10   11  12 1
            11    1   4 1
            12   11  13 1
            13    2   5 1
            14   11  14 2


entry: C01268
formula: C9H15N4O9P
name:
--- 
- 5-Amino-6-(5'-phosphoribosylamino)uracil
- 5-Amino-6-(ribosylamino)-2,4-(1H,3H)-pyrimidinedione 5'-phosphate
- 5-Amino-6-(5-phosphoribosylamino)uracil

kcf:
ATOM        23
            1   P1b P    16.1564  -16.3518
            2   O2b O    17.5229  -16.3518
            3   O1c O    14.7961  -16.3518
            4   O1c O    16.1564  -14.9915
            5   O3b O    16.1564  -17.7183
            6   C1b C    18.7496  -16.3580
            7   C1y C    20.3209  -17.2043
            8   C1y C    20.7346  -18.5083
            9   O2x O    21.4180  -16.4082
            10  C1y C    22.1075  -18.5083
            11  O1a O    19.9322  -19.6052
            12  C1y C    22.5275  -17.2043
            13  O1a O    22.9098  -19.6115
            14  N1b N    23.9651  -16.2609
            15  C8y C    25.1499  -15.5839
            16  C8y C    25.1499  -14.2048
            17  N4x N    26.3284  -16.3498
            18  C8y C    26.3284  -13.5215
            19  N1a N    24.0351  -13.5915
            20  C8y C    27.5257  -15.5839
            21  N4x N    27.5257  -14.2048
            22  O5x O    26.3220  -12.4411
            23  O5x O    28.7042  -16.2609
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     7   6 1 #Up
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1 #Down
            11    9  12 1
            12   10  13 1 #Down
            13   12  14 1 #Up
            14   14  15 1
            15   15  16 2
            16   15  17 1
            17   16  18 1
            18   16  19 1
            19   17  20 1
            20   18  21 1
            21   18  22 2
            22   20  23 2
            23   10  12 1
            24   20  21 1


entry: C01269
name: --- - 5-O-(1-Carboxyvinyl)-3-phosphoshikimate - O5-(1-Carboxyvinyl)-3-phosphoshikimate
formula: C10H13O10P
kcf:
ATOM        21
            1   P1b P    17.9920  -17.8914
            2   O2b O    19.3915  -17.8914
            3   O1c O    16.6051  -17.8979
            4   O1c O    17.9920  -16.4982
            5   O3b O    17.9920  -19.2909
            6   C1y C    20.5349  -17.2044
            7   C1y C    21.7482  -17.9171
            8   C2x C    20.5349  -15.7920
            9   C1y C    22.9746  -17.2044
            10  O1a O    21.7419  -19.3103
            11  C2y C    21.7482  -15.0923
            12  O2a O    24.2451  -17.9042
            13  C1x C    22.9746  -15.7920
            14  C6a C    21.7419  -13.6991
            15  C2c C    25.4584  -17.2044
            16  O6a O    22.9552  -13.0693
            17  O6a O    20.5285  -13.0758
            18  C6a C    26.6654  -17.9042
            19  C2a C    25.4584  -16.0149
            20  O6a O    27.8788  -17.2044
            21  O6a O    26.6654  -19.2974
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Down
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 1 #Down
            10    8  11 2
            11    9  12 1 #Up
            12    9  13 1
            13   11  14 1
            14   12  15 1
            15   14  16 1
            16   14  17 2
            17   15  18 1
            18   15  19 2
            19   18  20 1
            20   18  21 2
            21   11  13 1


entry: C01270
name: --- - 3-Hydroxy-2-methylpyridine-5-carboxylate
formula: C7H7NO3
kcf:
ATOM        11
            1   C8y C    22.7306  -16.1938
            2   C8x C    21.5068  -15.4953
            3   C8x C    22.7306  -17.5968
            4   C6a C    23.9352  -15.4890
            5   C8y C    20.2959  -16.1938
            6   N5x N    21.5068  -18.3146
            7   O6a O    25.1399  -16.1873
            8   O6a O    23.9224  -14.2385
            9   C8y C    20.2959  -17.5968
            10  O1a O    19.0913  -15.4953
            11  C1a C    19.0913  -18.2890
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10    9  11 1
            11    6   9 2


entry: C01271
name: --- - (3R)-3-Hydroxyacyl-[acyl-carrier protein] - (R)-3-Hydroxyacyl-[acyl-carrier protein]
formula: C3H4O2SR2
kcf:
ATOM        8
            1   C1c C     3.6987  -12.3329
            2   C1b C     4.4167  -12.7440
            3   O1a O     3.6987  -11.5012
            4   R   R     2.9807  -12.7440
            5   C5a C     5.1346  -12.3329
            6   O5a O     5.1346  -11.5012
            7   S2a S     5.8484  -12.7440
            8   R   R     6.6750  -12.7417
BOND        7
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     5   6 2
            6     5   7 1
            7     7   8 1


entry: C01272
formula: C6H16O18P4
name:
--- 
- 1D-myo-Inositol 1,3,4,5-tetrakisphosphate
- D-myo-Inositol 1,3,4,5-tetrakisphosphate
- Inositol 1,3,4,5-tetrakisphosphate

kcf:
ATOM        28
            1   P1b P    25.7920  -17.0616
            2   O2b O    24.4444  -17.0616
            3   O1c O    27.1521  -17.0616
            4   O1c O    25.7920  -15.7015
            5   O3b O    25.7920  -18.4156
            6   C1y C    23.3352  -16.3878
            7   C1y C    23.3352  -15.0152
            8   C1y C    22.1497  -17.0804
            9   C1y C    22.1497  -14.3350
            10  O2b O    25.6513  -13.6246
            11  C1y C    20.9705  -16.3878
            12  O2b O    22.1433  -18.5105
            13  C1y C    20.9705  -15.0152
            14  O1a O    22.0733  -13.1911
            15  P1b P    25.5875  -12.2706
            16  O1a O    19.7911  -17.0616
            17  P1b P    22.1497  -19.8645
            18  O2b O    19.7975  -14.4050
            19  O1c O    24.3035  -12.2768
            20  O1c O    25.6513  -10.8405
            21  O3b O    26.9415  -12.2706
            22  O1c O    20.7957  -19.8706
            23  O1c O    23.4336  -19.8645
            24  O3b O    22.1433  -21.2246
            25  P1b P    18.4374  -14.3989
            26  O1c O    17.0834  -14.3989
            27  O1c O    18.4435  -13.0449
            28  O3b O    18.4374  -15.7590
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Down
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 1 #Up
            10    8  11 1
            11    8  12 1 #Up
            12    9  13 1
            13    9  14 1 #Down
            14   10  15 1
            15   11  16 1 #Up
            16   12  17 1
            17   13  18 1 #Up
            18   15  19 1
            19   15  20 1
            20   15  21 2
            21   17  22 1
            22   17  23 1
            23   17  24 2
            24   18  25 1
            25   25  26 1
            26   25  27 1
            27   25  28 2
            28   11  13 1


entry: C01273
name: --- - 2-Hydroxy-6-oxo-6-phenylhexa-2,4-dienoate - 2,6-Dioxo-6-phenylhexa-3-enoate
formula: C12H10O4
kcf:
ATOM        16
            1   C8y C    -1.0379   -0.1276
            2   C5a C    -0.3034    0.2552
            3   C8x C    -1.7414    0.3138
            4   C8x C    -1.0793   -0.9483
            5   C2b C    -0.2655    1.0862
            6   O5a O     0.3966   -0.1897
            7   C8x C    -2.4793   -0.0586
            8   C8x C    -1.8103   -1.3414
            9   C2b C     0.4655    1.4655
            10  C8x C    -2.5103   -0.8931
            11  C2b C     1.1621    1.0207
            12  C2c C     1.1241    0.1966
            13  C6a C     1.8207   -0.2483
            14  O1a O     1.9207    0.4138
            15  O6a O     1.7828   -1.0724
            16  O6a O     2.5517    0.1310
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     7  10 1
            10    9  11 1
            11   11  12 2
            12   12  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16    8  10 2


entry: C01274
name: --- - 5-Formyl-5,6,7,8-tetrahydromethanopterin - 5-Formyl-H4MPT
formula: C31H45N6O17P
kcf:
ATOM        55
            1   C8y C     7.1043   -6.9533
            2   C8y C     7.1043   -6.1197
            3   N1x N     7.8280   -7.3659
            4   N5x N     6.3806   -7.3736
            5   N1y N     7.8246   -5.6953
            6   C8y C     6.3806   -5.7064
            7   C1y C     8.5600   -6.9568
            8   C8y C     5.6714   -6.9533
            9   C1y C     8.5525   -6.1121
            10  C4a C     7.8211   -4.8685
            11  N4x N     5.6714   -6.1197
            12  O5x O     6.3806   -4.8796
            13  C1a C     9.2727   -7.3625
            14  N1a N     4.9663   -7.3591
            15  C1c C     9.2616   -5.6987
            16  N1b N     9.9784   -6.1086
            17  C1a C     9.2803   -4.8941
            18  C8y C    10.6842   -5.6918
            19  C8x C    10.6842   -4.8540
            20  C8x C    11.3969   -6.1086
            21  C8x C    11.3969   -4.4448
            22  C8x C    12.1171   -5.6918
            23  C8y C    12.1171   -4.8540
            24  C1b C    12.8263   -4.4448
            25  C1c C    13.5473   -4.8505
            26  C1c C    14.2565   -4.4372
            27  O1a O    13.5473   -5.6732
            28  C1c C    14.9733   -4.8505
            29  O1a O    14.2565   -3.6147
            30  C1b C    15.6824   -4.4337
            31  O1a O    14.9733   -5.6697
            32  O2a O    16.3951   -4.8430
            33  C1y C    17.1776   -4.5872
            34  O2x O    17.8467   -5.0697
            35  C1y C    17.4375   -3.8047
            36  C1y C    18.5089   -4.5948
            37  C1y C    18.2600   -3.8047
            38  O1a O    16.9509   -3.1357
            39  C1b C    19.2914   -4.8505
            40  O1a O    18.7501   -3.1391
            41  O2b O    19.4517   -5.6586
            42  P1b P    20.2742   -5.6586
            43  O2b O    21.1010   -5.6586
            44  O1c O    20.2708   -4.8319
            45  O3b O    20.2708   -6.4777
            46  C1c C    21.8835   -5.9185
            47  C1b C    22.0480   -6.7266
            48  C6a C    22.4980   -5.3738
            49  C1b C    21.4376   -7.2712
            50  O6a O    23.2805   -5.6331
            51  O6a O    22.3335   -4.5693
            52  C6a C    21.6022   -8.0793
            53  O6a O    20.9842   -8.6240
            54  O6a O    22.3846   -8.3350
            55  O4a O     7.1049   -4.4590
BOND        58
            1     1   3 1
            2     1   4 1
            3     2   5 1
            4     2   6 1
            5     3   7 1
            6     4   8 2
            7     5   9 1
            8     5  10 1
            9     6  11 1
            10    6  12 2
            11    7  13 1 #Down
            12    8  14 1
            13    9  15 1
            14   15  16 1
            15   15  17 1 #Up
            16   16  18 1
            17   18  19 1
            18   18  20 2
            19   19  21 2
            20   20  22 1
            21   21  23 1
            22   23  24 1
            23   24  25 1
            24   25  26 1
            25   25  27 1 #Up
            26   26  28 1
            27   26  29 1 #Down
            28   28  30 1
            29   28  31 1 #Up
            30   30  32 1
            31   33  32 1 #Down
            32   33  34 1
            33   33  35 1
            34   34  36 1
            35   35  37 1
            36   35  38 1 #Down
            37   36  39 1 #Up
            38   37  40 1 #Down
            39   39  41 1
            40   41  42 1
            41   42  43 1
            42   42  44 1
            43   42  45 2
            44   43  46 1
            45   46  47 1
            46   46  48 1 #Down
            47   47  49 1
            48   48  50 1
            49   48  51 2
            50   49  52 1
            51   52  53 1
            52   52  54 2
            53    7   9 1
            54    8  11 1
            55   22  23 2
            56   36  37 1
            57    1   2 2
            58   10  55 2


entry: C01275
name: --- - (3E)-4-(2-Carboxyphenyl)-2-oxobut-3-enoate - trans-2'-Carboxybenzalpyruvate
formula: C11H8O5
kcf:
ATOM        16
            1   C8y C    20.3216  -16.8311
            2   C8y C    20.3216  -15.4286
            3   C2b C    21.5312  -17.5325
            4   C8x C    19.1185  -17.5260
            5   C8x C    19.1120  -14.7209
            6   C6a C    21.5375  -14.7337
            7   C2b C    22.7472  -16.8311
            8   C8x C    17.9025  -16.8377
            9   C8x C    17.9025  -15.4349
            10  O6a O    22.7408  -15.4415
            11  O6a O    21.5312  -13.4075
            12  C5a C    23.9631  -17.5388
            13  C6a C    25.1793  -16.8377
            14  O5a O    23.9631  -19.0114
            15  O6a O    26.3887  -17.5388
            16  O6a O    25.1793  -15.5815
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12   12  13 1
            13   12  14 2
            14   13  15 1
            15   13  16 2
            16    8   9 2


entry: C01277
formula: C11H18O16P2R2
name:
--- 
- 1-Phosphatidyl-1D-myo-inositol 4-phosphate
- Phosphatidylinositol 4-phosphate
- 1,2-Diacyl-sn-glycero-3-phospho-(1'-myo-inositol-4'-phosphate)

kcf:
ATOM        31
            1   C1y C     0.7759   -0.5897
            2   C1y C     1.4793   -0.1793
            3   C1y C     0.7759   -1.4241
            4   O2b O     0.0655   -0.1793
            5   C1y C     2.2034   -0.5897
            6   O1a O     1.4793    0.6414
            7   C1y C     1.4793   -1.8414
            8   O1a O     0.0586   -1.8276
            9   P1b P    -0.7345   -0.1931
            10  C1y C     2.2034   -1.4241
            11  O1a O     2.9138   -0.1759
            12  O1a O     1.4793   -2.6586
            13  O2b O    -1.7862   -0.1862
            14  O1c O    -0.7241    0.6724
            15  O3b O    -0.7241   -0.9690
            16  O2b O     2.9172   -1.8310
            17  C1b C    -1.7862    0.6310
            18  P1b P     3.7310   -1.8276
            19  C1c C    -2.5000    1.0414
            20  O1c O     4.5552   -1.8276
            21  O1c O     3.7310   -1.0069
            22  O3b O     3.7310   -2.6483
            23  C1b C    -2.5000    1.8586
            24  O7a O    -3.2103    0.6310
            25  O7a O    -1.7862    2.2724
            26  C7a C    -3.9207    1.0414
            27  C7a C    -1.7862    3.0931
            28  O7a O    -3.9207    1.8586
            29  R   R    -4.6310    0.6310
            30  O7a O    -2.5000    3.5000
            31  R   R    -1.0759    3.5000
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    7  12 1 #Up
            12    9  13 1
            13    9  14 1
            14    9  15 2
            15   10  16 1 #Down
            16   13  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   18  21 1
            21   18  22 2
            22   19  23 1
            23   19  24 1
            24   23  25 1
            25   24  26 1
            26   25  27 1
            27   26  28 2
            28   26  29 1
            29   27  30 2
            30   27  31 1
            31    7  10 1


entry: C01278
formula: C7H6O6
name:
--- 
- 2-Carboxy-2,5-dihydro-5-oxofuran-2-acetate
- 5-Carboxy-2,5-dihydro-2-oxofuran-5-acetate
- 4-Carboxymuconolactone
- gamma-Carboxymuconolactone

kcf:
ATOM        13
            1   C1z C    21.5525  -16.0908
            2   C1b C    20.4108  -16.8734
            3   O7x O    22.6749  -15.2763
            4   C6a C    20.8661  -14.6926
            5   C2x C    21.9758  -17.4249
            6   C6a C    20.4043  -18.2652
            7   C7x C    23.8102  -16.0908
            8   O6a O    21.5077  -13.4547
            9   O6a O    19.5769  -14.6926
            10  C2x C    23.3804  -17.4249
            11  O6a O    19.1857  -18.9514
            12  O6a O    21.6102  -18.9708
            13  O7x O    25.0680  -15.6546
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 2
            10    6  11 1
            11    6  12 2
            12    7  13 2
            13    7  10 1


entry: C01279
formula: C6H9N3O
name:
--- 
- 4-Amino-5-hydroxymethyl-2-methylpyrimidine
- Toxopyrimidine
- 4-Amino-2-methyl-5-pyrimidinemethanol

kcf:
ATOM        10
            1   C8y C    21.5547  -16.1723
            2   C8y C    22.7586  -16.8830
            3   C8x C    21.5547  -14.7634
            4   C1b C    20.3445  -16.8638
            5   N5x N    23.9816  -16.1723
            6   N1a N    22.7523  -18.3489
            7   N5x N    22.7586  -14.0718
            8   O1a O    19.1406  -16.1595
            9   C8y C    23.9816  -14.7634
            10  C1a C    25.1855  -14.0655
BOND        10
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     9  10 1
            10    7   9 2


entry: C01280
name: --- - Dihydrostreptomycin 3'alpha,6-bisphosphate
formula: C21H43N7O18P2
kcf:
ATOM        48
            1   C1y C    28.8419  -21.4663
            2   C1y C    29.2502  -20.2172
            3   C1z C    27.5323  -21.4663
            4   O2a O    30.5175  -22.5657
            5   O2a O    30.7819  -18.8597
            6   O2x O    28.1812  -19.4544
            7   C1y C    27.1361  -20.2172
            8   C1b C    26.2292  -22.1932
            9   C1y C    29.4364  -24.6377
            10  C1y C    30.7518  -17.2379
            11  C1a C    25.8927  -19.8087
            12  O2b O    25.1058  -21.5264
            13  C1y C    29.4364  -25.9590
            14  O2x O    28.2891  -23.9832
            15  C1y C    29.6225  -16.5713
            16  C1y C    31.8990  -16.5713
            17  C1y C    28.2891  -26.6258
            18  C1y C    27.1600  -24.6377
            19  C1y C    29.6225  -15.2499
            20  N1b N    27.7968  -17.3880
            21  C1y C    31.8990  -15.2499
            22  O1a O    33.0282  -17.2200
            23  C1y C    27.1600  -25.9590
            24  O1a O    28.2891  -27.9352
            25  C1b C    26.0309  -23.9832
            26  C1y C    30.7518  -14.5951
            27  O1a O    28.7083  -14.5189
            28  C2c C    26.6675  -16.7334
            29  O2b O    33.0282  -14.5892
            30  O1a O    26.0247  -26.6079
            31  O1a O    24.8956  -24.6377
            32  N1b N    30.7458  -13.2858
            33  N1a N    25.5324  -17.3820
            34  N2a N    26.6735  -15.4242
            35  C2c C    29.6167  -12.6371
            36  N2a N    29.6106  -11.3338
            37  N1a N    28.4874  -13.2918
            38  N1b N    30.6407  -26.6521
            39  C1a C    31.8473  -25.9529
            40  P1b P    34.4250  -14.5892
            41  O1c O    35.8219  -14.5892
            42  O1c O    34.4250  -15.9861
            43  O3b O    34.4250  -13.1924
            44  P1b P    23.7058  -21.5264
            45  O3b O    23.7058  -20.1264
            46  O1c O    22.3058  -21.5264
            47  O1c O    23.7058  -22.9264
            48  O1a O    27.5323  -22.8663
BOND        50
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     9   4 1 #Up
            9    10   5 1 #Down
            10    7  11 1 #Down
            11    8  12 1
            12    9  13 1
            13    9  14 1
            14   10  15 1
            15   10  16 1
            16   13  17 1
            17   14  18 1
            18   15  19 1
            19   15  20 1 #Up
            20   16  21 1
            21   16  22 1 #Up
            22   17  23 1
            23   17  24 1 #Down
            24   18  25 1 #Down
            25   19  26 1
            26   19  27 1 #Down
            27   20  28 1
            28   21  29 1 #Down
            29   23  30 1 #Up
            30   25  31 1
            31   26  32 1 #Up
            32   28  33 1
            33   28  34 2
            34   32  35 1
            35   35  36 2
            36   35  37 1
            37    6   7 1
            38   18  23 1
            39   21  26 1
            40   13  38 1 #Up
            41   38  39 1
            42   29  40 1
            43   40  41 1
            44   40  42 1
            45   40  43 2
            46   12  44 1
            47   44  45 2
            48   44  46 1
            49   44  47 1
            50    3  48 1


entry: C01282
name: --- - 1-Acyl-2-oleoyl-sn-glycero-3-phosphocholine
formula: C27H52NO8PR
kcf:
ATOM        38
            1   C1c C     1.8276    0.1931
            2   C1b C     1.8207   -0.3862
            3   O7a O     1.2724    0.1966
            4   C1b C     1.8276    0.7724
            5   O2b O     2.3000   -0.7483
            6   C7a C     0.8103    0.4655
            7   O7a O     2.2793    1.0724
            8   P1b P     2.8345   -0.7483
            9   C1b C     0.3448    0.1966
            10  O7a O     0.8172    1.0103
            11  C7a C     2.2793    1.6103
            12  O2b O     3.3690   -0.7483
            13  O1c O     2.8448   -0.1793
            14  O3b O     2.8414   -1.4690
            15  C1b C    -0.1172    0.4621
            16  O7a O     1.8138    1.8793
            17  R   R     2.7448    1.8793
            18  C1b C     3.6414   -1.2138
            19  C1b C    -0.5828    0.1931
            20  C1b C     4.1759   -1.2138
            21  C1b C    -1.0483    0.4621
            22  N1d N     4.4414   -1.6793 #+
            23  C1b C    -1.5103    0.1931
            24  C1a C     5.1276   -1.6724
            25  C1a C     3.9931   -2.3138
            26  C1a C     4.8069   -2.3138
            27  C1b C    -1.9759    0.4586
            28  C1b C    -2.4379    0.1897
            29  C2b C    -2.9035    0.4552
            30  C2b C    -3.4414    0.4517
            31  C1b C    -3.9000    0.1862
            32  C1b C    -4.3655    0.4517
            33  C1b C    -4.8276    0.1862
            34  C1b C    -5.2931    0.4517
            35  C1b C    -5.7621    0.1862
            36  C1b C    -6.2138    0.4517
            37  C1b C    -6.6828    0.1862
            38  C1a C    -7.1483    0.4517
BOND        37
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     6  10 2
            10    7  11 1
            11    8  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 1
            15   11  16 2
            16   11  17 1
            17   12  18 1
            18   15  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   22  25 1
            25   22  26 1
            26   23  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 2
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1


entry: C01283
name: --- - 1-Amino-1-deoxy-scyllo-inositol 4-phosphate
formula: C6H14NO8P
kcf:
ATOM        16
            1   P1b P     1.5690   -0.5552
            2   O2b O     0.7207   -0.5586
            3   O1c O     2.3172   -0.5552
            4   O1c O     1.5655    0.1966
            5   O3b O     1.5690   -1.4207
            6   C1y C     0.0690   -0.1828
            7   C1y C     0.0690    0.5759
            8   C1y C    -0.5862   -0.5655
            9   C1y C    -0.5862    0.9483
            10  O1a O     0.7207    0.9517
            11  C1y C    -1.2379   -0.1828
            12  O1a O    -0.5897   -1.3172
            13  C1y C    -1.2379    0.5759
            14  O1a O    -0.5897    1.7000
            15  O1a O    -1.8897   -0.5552
            16  N1a N    -1.8862    0.9483
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Down
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 1 #Up
            10    8  11 1
            11    8  12 1 #Up
            12    9  13 1
            13    9  14 1 #Down
            14   11  15 1 #Down
            15   13  16 1 #Up
            16   11  13 1


entry: C01284
formula: C6H17O21P5
name:
--- 
- 1D-myo-Inositol 1,3,4,5,6-pentakisphosphate
- D-myo-Inositol 1,3,4,5,6-pentakisphosphate
- Inositol 1,3,4,5,6-pentakisphosphate

kcf:
ATOM        32
            1   P1b P     1.4000    1.2621
            2   O2b O     0.6483    1.2621
            3   O1c O     2.1517    1.2655
            4   O1c O     1.3931    2.0138
            5   O3b O     1.4034    0.5138
            6   C1y C     0.2793    0.6103
            7   C1y C     0.6552   -0.0448
            8   C1y C    -0.4724    0.6069
            9   C1y C     0.2828   -0.6931
            10  O2b O     1.4069   -0.0379
            11  C1y C    -0.8448   -0.0517
            12  O2b O    -0.8483    1.2552
            13  C1y C    -0.4690   -0.6966
            14  O2b O     0.6621   -1.3379
            15  P1b P     2.1586   -0.0379
            16  O2b O    -1.5966   -0.0586
            17  P1b P    -1.6000    1.2517
            18  O1a O    -0.8414   -1.3448
            19  P1b P     0.6655   -2.0862
            20  O1c O     2.2034    0.6793
            21  O1c O     2.9069   -0.0345
            22  O3b O     2.1621   -0.7862
            23  P1b P    -2.3483   -0.0621
            24  O1c O    -2.3517    1.2483
            25  O1c O    -1.6069    2.0000
            26  O3b O    -1.5966    0.5000
            27  O1c O     1.4172   -2.0828
            28  O1c O    -0.0862   -2.0897
            29  O3b O     0.6690   -2.8379
            30  O1c O    -3.0966   -0.0655
            31  O1c O    -2.3517    0.6897
            32  O3b O    -2.3448   -0.8103
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Up
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 1 #Down
            10    8  11 1
            11    8  12 1 #Down
            12    9  13 1
            13    9  14 1 #Up
            14   10  15 1
            15   11  16 1 #Up
            16   12  17 1
            17   13  18 1 #Up
            18   14  19 1
            19   15  20 1
            20   15  21 1
            21   15  22 2
            22   16  23 1
            23   17  24 1
            24   17  25 1
            25   17  26 2
            26   19  27 1
            27   19  28 1
            28   19  29 2
            29   23  30 1
            30   23  31 1
            31   23  32 2
            32   11  13 1


entry: C01285
name: --- - 2,6-Dichlorophenol-4-(p-benzoquinone imine)
formula: C16H11Cl2NO2
kcf:
ATOM        21
            1   C8y C    -0.3448   -1.0621
            2   C2y C     0.3103   -0.6759
            3   C8y C    -0.3448   -1.8172
            4   C8x C    -1.0035   -0.6862
            5   N2b N     0.3069    0.0759
            6   C1x C     0.9724   -1.0552
            7   C5x C     0.3172   -2.2000
            8   C8x C    -1.0035   -2.2034
            9   C8x C    -1.6517   -1.0621
            10  C8y C     0.3103    0.8241
            11  C1x C     0.9793   -1.8207
            12  O5x O     0.3138   -2.9483
            13  C8x C    -1.6517   -1.8172
            14  C8x C    -0.3414    1.2069
            15  C8x C     0.9655    1.2069
            16  C8y C    -0.3414    1.9655
            17  C8y C     0.9655    1.9655
            18  C8y C     0.3103    2.3379
            19  X   Cl   -0.9897    2.3379
            20  X   Cl    1.6138    2.3414
            21  O1a O     0.3069    3.0897
BOND        23
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 2
            12    8  13 2
            13   10  14 2
            14   10  15 1
            15   14  16 1
            16   15  17 2
            17   16  18 2
            18   16  19 1
            19   17  20 1
            20   18  21 1
            21    7  11 1
            22    9  13 1
            23   17  18 1


entry: C01286
name: --- - 2-Dehydro-3-deoxy-D-galactonate 6-phosphate
formula: C6H11O9P
kcf:
ATOM        16
            1   P1b P    -0.2138   -2.3310
            2   O2b O    -0.2207   -1.5828
            3   O1c O    -0.9655   -2.3345
            4   O1c O     0.5655   -2.3138
            5   O3b O    -0.2069   -3.0759
            6   C1b C     0.1483   -0.9276
            7   C1c C    -0.2345   -0.2828
            8   C1c C     0.1345    0.3724
            9   O1a O     0.5103   -0.2724
            10  C1b C    -0.2483    1.0172
            11  O1a O    -0.6172    0.3655
            12  C5a C     0.1207    1.6724
            13  C6a C     0.1172    2.4207
            14  O5a O     0.8690    1.6793
            15  O6a O    -0.5310    2.7966
            16  O6a O     0.7690    2.7966
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1
            11   10  12 1
            12   12  13 1
            13   12  14 2
            14   13  15 1
            15   13  16 2


entry: C01288
name: --- - N-Acetyl-D-glucosaminylphosphatidylinositol
formula: C19H30NO18PR2
kcf:
ATOM        41
            1   P1b P    21.8134  -20.1536
            2   O2b O    23.1096  -20.1566
            3   O2b O    20.5020  -20.1482
            4   O3b O    21.8563  -18.7721
            5   C1y C    24.4028  -20.1656
            6   C1b C    19.8484  -19.0040
            7   C1y C    25.0663  -19.0299
            8   C1y C    25.0624  -21.3130
            9   C1c C    18.5399  -19.0037
            10  C1y C    26.3928  -19.0265
            11  O2a O    24.4918  -15.9941
            12  C1y C    26.3796  -21.2586
            13  O1a O    24.3960  -22.4438
            14  C1b C    17.8862  -17.8595
            15  O7a O    17.8735  -20.1273
            16  C1y C    27.0452  -20.1810
            17  O1a O    27.0442  -17.9707
            18  O1a O    27.0261  -22.4027
            19  O7a O    18.5497  -16.7308
            20  C7a C    16.5723  -20.1272
            21  O1a O    28.2188  -20.1783
            22  C7a C    17.4104  -15.8746
            23  O7a O    15.9184  -19.1228
            24  R   R    15.9007  -21.2537
            25  O7a O    16.1107  -15.8702
            26  R   R    17.7285  -14.6767
            27  O1c O    21.8604  -21.5406
            28  C1y C    23.0780  -13.3847
            29  C1y C    22.0032  -14.1507
            30  O2x O    22.9464  -12.0753
            31  C1y C    20.8062  -13.6007
            32  N1b N    22.0614  -15.5255
            33  C1y C    21.7492  -11.5250
            34  C1y C    20.6743  -12.2912
            35  O1a O    19.8177  -14.3599
            36  C5a C    20.9962  -16.2147
            37  C1b C    21.6311  -10.2418
            38  O1a O    19.4978  -11.7671
            39  C1a C    21.0579  -17.5873
            40  O5a O    19.9529  -15.6042
            41  O1a O    20.3562   -9.9104
BOND        42
            1    10  16 1
            2    10  17 1 #Up
            3    12  18 1 #Up
            4    14  19 1
            5    15  20 1
            6    16  21 1 #Down
            7    19  22 1
            8    20  23 2
            9    20  24 1
            10   22  25 2
            11   22  26 1
            12   12  16 1
            13    1  27 1
            14    1   2 1
            15    1   3 1
            16    1   4 2
            17    5   2 1 #Up
            18    3   6 1
            19    5   7 1
            20    5   8 1
            21    6   9 1
            22    7  10 1
            23    7  11 1 #Down
            24    8  12 1
            25    8  13 1 #Up
            26    9  14 1
            27    9  15 1
            28   28  29 1
            29   28  11 1 #Down
            30   28  30 1
            31   29  31 1
            32   29  32 1 #Down
            33   30  33 1
            34   31  34 1
            35   31  35 1 #Up
            36   32  36 1
            37   33  37 1 #Up
            38   34  38 1 #Down
            39   36  39 1
            40   36  40 2
            41   37  41 1
            42   33  34 1


entry: C01289
name: --- - N-Acetyl-D-glucosaminyldiphosphoundecaprenol
formula: C63H105NO12P2
kcf:
ATOM        78
            1   C1b C    26.3703   -7.4538
            2   C1b C    27.1307   -7.0747
            3   C2b C    27.8868   -7.4538
            4   C2c C    28.6429   -7.0747
            5   C1b C    29.4033   -7.4538
            6   C1a C    28.6429   -6.3289
            7   C1b C    23.3333   -7.4538
            8   C1b C    24.0936   -7.0747
            9   C2b C    24.8498   -7.4538
            10  C2c C    25.6143   -7.0747
            11  C1a C    25.6143   -6.3289
            12  C1b C    20.3005   -7.4538
            13  C1b C    21.0566   -7.0747
            14  C2b C    21.8127   -7.4538
            15  C2c C    22.5772   -7.0747
            16  C1a C    22.5772   -6.3289
            17  C1b C    17.2676   -7.4538
            18  C1b C    18.0321   -7.0747
            19  C2b C    18.7840   -7.4538
            20  C2c C    19.5443   -7.0747
            21  C1a C    19.5443   -6.3289
            22  C1b C    14.2305   -7.4538
            23  C1b C    14.9950   -7.0747
            24  C2b C    15.7469   -7.4538
            25  C2c C    16.5114   -7.0747
            26  C1a C    16.5114   -6.3289
            27  C1b C    11.1976   -7.4538
            28  C1b C    11.9579   -7.0747
            29  C2b C    12.7183   -7.4538
            30  C2c C    13.4744   -7.0747
            31  C1a C    13.4744   -6.3289
            32  C1b C     8.1606   -7.4538
            33  C1b C     8.9209   -7.0747
            34  C2b C     9.6812   -7.4538
            35  C2c C    10.4414   -7.0747
            36  C1a C    10.4414   -6.3289
            37  C1b C     5.1319   -7.4538
            38  C1b C     5.8922   -7.0747
            39  C2b C     6.6483   -7.4538
            40  C2c C     7.4086   -7.0747
            41  C1a C     7.4086   -6.3289
            42  C1b C     2.8551   -7.0747
            43  C2b C     3.6112   -7.4538
            44  C2c C     4.3757   -7.0747
            45  C1a C     4.3757   -6.3289
            46  O2b O     2.0990   -7.4538
            47  C1b C    30.1636   -7.0747
            48  C2b C    30.9281   -7.4538
            49  C2c C    31.6800   -7.0747
            50  C1b C    32.4320   -7.4538
            51  C1a C    31.6800   -6.3289
            52  C1y C    -2.1974   -7.8407
            53  C1y C    -2.1974   -8.5931
            54  O2x O    -2.9664   -7.4538
            55  O2b O    -1.4243   -7.4538
            56  C1y C    -2.9664   -8.9690
            57  N1b N    -1.4243   -8.9690
            58  C1y C    -3.7292   -7.8407
            59  P1b P    -0.5414   -7.4538
            60  C1y C    -3.7292   -8.5931
            61  O1a O    -2.9664   -9.7220
            62  C5a C    -1.4243   -9.7254
            63  C1b C    -4.4914   -7.4538
            64  O2c O     0.3296   -7.4538
            65  O1c O    -0.5379   -6.6891
            66  O3b O    -0.5379   -8.2076
            67  O1a O    -4.4914   -8.9690
            68  C1a C    -0.6540  -10.1047
            69  O5a O    -2.1940  -10.1082
            70  O1a O    -5.1502   -7.9387
            71  P1b P     1.2237   -7.4538
            72  O1c O     1.2237   -6.6926
            73  O3b O     1.2237   -8.2111
            74  C1b C    33.1693   -7.0348
            75  C2b C    33.9212   -7.4098
            76  C2c C    34.6460   -6.9949
            77  C1a C    35.3980   -7.3657
            78  C1a C    34.6230   -6.2092
BOND        78
            1    20  12 1
            2    39  40 2
            3    40  32 1
            4     2   3 1
            5    40  41 1
            6    20  21 1
            7    10  11 1
            8    42  43 1
            9     4   6 1
            10   43  44 2
            11   44  37 1
            12   22  23 1
            13   44  45 1
            14    1   2 1
            15   42  46 1
            16   23  24 1
            17    5  47 1
            18   12  13 1
            19   47  48 1
            20   24  25 2
            21   48  49 2
            22   25  17 1
            23   49  50 1
            24    3   4 2
            25   49  51 1
            26   25  26 1
            27   13  14 1
            28    7   8 1
            29   27  28 1
            30   14  15 2
            31   28  29 1
            32   15   7 1
            33   29  30 2
            34   30  22 1
            35   30  31 1
            36   15  16 1
            37    8   9 1
            38   32  33 1
            39    4   5 1
            40   33  34 1
            41   17  18 1
            42   34  35 2
            43   35  27 1
            44    9  10 2
            45   35  36 1
            46   18  19 1
            47   52  53 1
            48   52  54 1
            49   52  55 1 #Up
            50   53  56 1
            51   53  57 1 #Down
            52   54  58 1
            53   55  59 1
            54   56  60 1
            55   56  61 1 #Up
            56   57  62 1
            57   58  63 1 #Up
            58   59  64 1
            59   59  65 1
            60   59  66 2
            61   60  67 1 #Down
            62   62  68 1
            63   62  69 2
            64   63  70 1
            65   64  71 1
            66   71  46 1
            67   71  72 1
            68   71  73 2
            69   58  60 1
            70   50  74 1
            71   10   1 1
            72   74  75 1
            73   37  38 1
            74   75  76 2
            75   19  20 2
            76   76  77 1
            77   38  39 1
            78   76  78 1


entry: C01290
formula: C31H56NO13R
name:
--- 
- beta-D-Galactosyl-1,4-beta-D-glucosylceramide
- Lactosylceramide
- Gal-beta1->4Glc-beta1->1'Cer
- LacCer
- Lactosyl-N-acylsphingosine
- D-Galactosyl-1,4-beta-D-glucosylceramide

kcf:
ATOM        46
            1   C1y C    -2.2379   -0.2310
            2   C1y C    -2.2241    0.2862
            3   O2a O    -2.7000   -0.4828
            4   C1y C    -1.8000   -0.5034
            5   O2x O    -1.7759    0.5345
            6   C1b C    -2.6759    0.5552
            7   C1y C    -3.1448   -0.7345
            8   C1y C    -1.3379   -0.2517
            9   O1a O    -1.8138   -1.0241
            10  C1y C    -1.3241    0.2655
            11  O1a O    -3.1207    0.2828
            12  O2x O    -3.5966   -0.4655
            13  C1y C    -3.1621   -1.2586
            14  O1a O    -0.8931   -0.5276
            15  O2a O    -0.8655    0.5103
            16  C1y C    -4.0517   -0.7138
            17  C1y C    -3.6207   -1.5035
            18  O1a O    -2.7828   -1.4483
            19  C1b C    -0.4103    0.2517
            20  C1y C    -4.0621   -1.2379
            21  C1b C    -4.4966   -0.4448
            22  O1a O    -3.6345   -2.0276
            23  C1c C     0.0414    0.5207
            24  O1a O    -4.5310   -1.4897
            25  O1a O    -4.9414   -0.7138
            26  C1c C     0.5034    0.2621
            27  N1b N     0.0379    1.0448
            28  C2b C     0.9586    0.5310
            29  O1a O     0.5069   -0.2621
            30  C5a C     0.4862    1.3103
            31  C2b C     1.4138    0.2724
            32  O5a O     0.4793    1.8345
            33  R   R     0.9448    1.0552
            34  C1b C     1.8655    0.5379
            35  C1b C     2.3241    0.2793
            36  C1b C     2.7793    0.5483
            37  C1b C     3.2345    0.2897
            38  C1b C     3.6897    0.5586
            39  C1b C     4.1483    0.3034
            40  C1b C     4.6000    0.5690
            41  C1b C     5.0586    0.3103
            42  C1b C     5.5103    0.5759
            43  C1b C     5.9724    0.3207
            44  C1b C     6.4241    0.5828
            45  C1b C     6.8828    0.3276
            46  C1a C     7.3345    0.5931
BOND        47
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Up
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   15  19 1
            19   16  20 1
            20   16  21 1 #Up
            21   17  22 1 #Up
            22   19  23 1
            23   20  24 1 #Up
            24   21  25 1
            25   23  26 1
            26   23  27 1 #Down
            27   26  28 1
            28   26  29 1 #Up
            29   27  30 1
            30   28  31 2
            31   30  32 2
            32   30  33 1
            33   31  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
            38   38  39 1
            39   39  40 1
            40   40  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   44  45 1
            45   45  46 1
            46    8  10 1
            47   17  20 1


entry: C01291
name: --- - 3-(4-Methylpent-3-en-1-yl)-pent-2-enedioyl-CoA
formula: C32H50N7O19P3S
kcf:
ATOM        62
            1   N4y N    20.0935   -9.0340
            2   C1y C    19.5558  -11.2719
            3   C8y C    17.8287   -9.0340
            4   C8x C    20.0935   -7.7168
            5   O2x O    18.4874  -10.4990
            6   C1y C    19.1659  -12.4950
            7   C8y C    17.8287   -7.7168
            8   N5x N    16.6997   -9.6859
            9   N5x N    18.9645   -7.0583
            10  C1y C    17.4323  -11.2585
            11  C1y C    17.8421  -12.4950
            12  O1a O    19.9255  -13.5366
            13  C8y C    16.6997   -7.0785
            14  C8x C    15.5776   -9.0340
            15  C1b C    16.2226  -10.8821
            16  O2b O    17.1836  -13.4223
            17  N5x N    15.5776   -7.7168
            18  N1a N    16.6931   -5.7882
            19  O2b O    14.4552  -11.7853
            20  P1b P    15.8060  -13.4156
            21  P1b P    12.3922  -11.7355
            22  O1c O    15.8437  -12.1857
            23  O1c O    14.5425  -13.4356
            24  O3b O    15.7923  -14.7126
            25  O2c O    12.3922  -14.4774
            26  O1c O    12.3987  -10.4317
            27  O3b O    11.0884  -11.7853
            28  P1b P    12.3987  -17.1116
            29  O2b O    13.7429  -17.1545
            30  O1c O    12.3717  -18.6438
            31  O3b O    11.0951  -17.1545
            32  C1b C    14.8584  -16.4397
            33  C1d C    15.9808  -17.0847
            34  C1c C    17.0963  -16.4397
            35  C1a C    15.9308  -18.2877
            36  C1a C    15.9605  -15.7474
            37  C5a C    18.2185  -17.0847
            38  O1a O    17.0963  -15.1427
            39  N1b N    19.3408  -16.4397
            40  O5a O    18.2185  -18.3750
            41  C1b C    20.4563  -17.0847
            42  C1b C    21.5787  -16.4397
            43  C5a C    22.7009  -17.0847
            44  N1b N    23.8164  -16.4397
            45  O5a O    22.7009  -18.3750
            46  C1b C    24.9387  -17.0847
            47  C1b C    26.0610  -16.4397
            48  S2a S    27.1766  -17.0847
            49  C5a C    28.3055  -16.4397
            50  C2b C    29.4144  -17.0847
            51  O5a O    28.3055  -15.1427
            52  C2c C    30.5366  -16.4397
            53  C1b C    30.5366  -15.1427
            54  C1b C    31.6521  -17.0847
            55  C1b C    31.6521  -14.4976
            56  C2b C    32.7813  -15.1427
            57  C2c C    33.8968  -14.4976
            58  C1a C    35.0123  -15.1427
            59  C1a C    33.8968  -13.2073
            60  C6a C    31.6512  -18.4800
            61  O6a O    30.4299  -19.1840
            62  O6a O    32.8548  -19.1759
BOND        64
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 2
            52   52  53 1
            53   52  54 1
            54   53  55 1
            55   55  56 1
            56   56  57 2
            57   57  58 1
            58   57  59 1
            59    7   9 1
            60   10  11 1
            61   14  17 1
            62   54  60 1
            63   60  61 2
            64   60  62 1


entry: C01292
name: --- - 3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate
formula: C24H38O5
kcf:
ATOM        29
            1   C1y C    21.5712  -17.8972
            2   C1y C    22.7665  -17.2036
            3   C1y C    20.3821  -17.2160
            4   C1y C    21.5836  -19.2721
            5   C1z C    22.7727  -15.8227
            6   C1x C    25.1571  -17.2099
            7   C1z C    19.1993  -17.9096
            8   C1x C    20.3697  -15.8351
            9   C1x C    20.3884  -19.9535
            10  O1a O    22.7480  -19.9472
            11  C1y C    23.9680  -15.1352
            12  C5x C    21.5651  -15.1413
            13  C1a C    22.7665  -14.5425
            14  C1x C    25.1571  -15.8288
            15  C1y C    19.1993  -19.2721
            16  C1x C    18.0227  -17.2347
            17  C1a C    19.1684  -16.6153
            18  C1c C    23.9741  -13.7852
            19  O5x O    21.5527  -14.0713
            20  C1x C    18.0227  -19.9596
            21  C1x C    16.8521  -17.9096
            22  C1b C    25.1384  -13.1163
            23  C1a C    22.8136  -12.7941
            24  C1y C    16.8521  -19.2721
            25  C1b C    26.3027  -13.7913
            26  O1a O    15.6817  -19.9348
            27  C6a C    27.4732  -13.1224
            28  O6a O    28.6375  -13.8037
            29  O6a O    27.4732  -11.9185
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Down
            10    5  11 1
            11    5  12 1
            12    5  13 1
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16    7  17 1
            17   11  18 1
            18   12  19 2
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   18  23 1
            23   20  24 1
            24   22  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   27  28 1
            28   27  29 2
            29    8  12 1
            30    9  15 1
            31   11  14 1
            32   21  24 1


entry: C01294
name: --- - 1-Guanidino-1-deoxy-scyllo-inositol 4-phosphate - N-Amidino-scyllo-inosamine 4-phosphate
formula: C7H17N3O8P
kcf:
ATOM        19
            1   C1y C     0.5448   -0.2759
            2   C1y C     0.5448    0.5448
            3   C1y C    -0.1621   -0.6931
            4   O2b O     1.2517   -0.6793
            5   C1y C    -0.1621    0.9483
            6   O1a O     1.2517    0.9517
            7   C1y C    -0.8690   -0.2759
            8   O1a O    -0.1655   -1.5000
            9   P1b P     2.1655   -0.6759
            10  C1y C    -0.8690    0.5448
            11  O1a O    -0.1655    1.7621
            12  O1a O    -1.5759   -0.6759
            13  O1c O     2.9793   -0.6759
            14  O1c O     2.1655    0.1310
            15  O3b O     2.1655   -1.6103
            16  N1b N    -1.5724    0.9483
            17  C2c C    -2.2759    0.5483
            18  N1a N    -2.9759    0.9586
            19  N2a N    -2.2793   -0.2759 #+
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    7  12 1 #Down
            12    9  13 1
            13    9  14 1
            14    9  15 2
            15   10  16 1 #Up
            16   16  17 1
            17   17  18 1
            18   17  19 2
            19    7  10 1


entry: C01295
formula: C7H12O6
name:
--- 
- 5D-5-O-Methyl-2,3,5/4,6-pentahydroxycyclohexanone
- D-5-O-Methyl-2,3,5/4,6-pentahydroxycyclohexanone
- 2D-5-O-methyl-2,3,5/4,6-pentahydroxycyclohexanone

kcf:
ATOM        13
            1   C1y C    40.5378  -17.3318
            2   C1y C    40.5378  -18.7242
            3   C1y C    39.3289  -16.6418
            4   O2a O    41.7278  -16.6418
            5   C1y C    39.3289  -19.4269
            6   O1a O    41.7278  -19.4078
            7   C5x C    38.1326  -17.3318
            8   O1a O    39.3224  -15.2682
            9   C1a C    43.0761  -17.5280
            10  C1y C    38.1326  -18.7242
            11  O1a O    39.3224  -20.8003
            12  O5x O    36.9426  -16.6418
            13  O1a O    36.9426  -19.4078
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    7  12 2
            12   10  13 1 #Up
            13    7  10 1


entry: C01297
name: --- - 1-(6-Hydroxypyridin-3-yl)-4-(methylamino)butan-1-one
formula: C10H14N2O2
kcf:
ATOM        14
            1   C8y C    27.6773  -26.2278
            2   C5a C    26.4877  -25.5383
            3   C8x C    28.8792  -25.5318
            4   C8x C    27.6773  -27.6135
            5   C1b C    25.2920  -26.2278
            6   O5a O    26.4877  -24.3805
            7   C8x C    30.0752  -26.2216
            8   N5x N    28.8792  -28.3158
            9   C1b C    24.1025  -25.5383
            10  C8y C    30.0752  -27.6135
            11  C1b C    22.9129  -26.2995
            12  O1a O    31.2709  -28.2905
            13  N1b N    21.2912  -25.4750
            14  C1a C    20.0955  -26.1647
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   13  14 1
            14    8  10 2


entry: C01298
name: --- - 1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol
formula: C7H17N4O4
kcf:
ATOM        15
            1   C1y C    -0.1276    0.3379
            2   C1y C    -0.1276   -0.4414
            3   C1y C     0.5379    0.7241
            4   N1b N    -0.9724    0.8276
            5   C1y C     0.5379   -0.8345
            6   O1a O    -0.7966   -0.8241
            7   C1y C     1.2138    0.3379
            8   O1a O     0.5345    1.4897
            9   C2c C    -1.8207    0.3414
            10  C1y C     1.2138   -0.4414
            11  N1a N     0.5345   -1.6069
            12  O1a O     1.8793    0.7241
            13  N1a N    -2.6655    0.8310
            14  N2a N    -1.8241   -0.6379 #+
            15  O1a O     1.8793   -0.8241
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    7  12 1 #Up
            12    9  13 1
            13    9  14 2
            14   10  15 1 #Down
            15    7  10 1


entry: C01300
name: --- - 2-Amino-4-hydroxy-6-hydroxymethyl-7,8-dihydropteridine
formula: C7H9N5O2
kcf:
ATOM        14
            1   C8y C    22.7186  -16.2024
            2   C8y C    22.7186  -14.8004
            3   N2x N    21.5076  -16.9099
            4   C8y C    23.9486  -16.9099
            5   N5x N    23.9358  -14.0866
            6   N1x N    21.5076  -14.1056
            7   C2y C    20.3031  -16.2024
            8   N5x N    25.1723  -16.2089
            9   O1a O    23.9423  -18.2930
            10  C8y C    25.1595  -14.7941
            11  C1x C    20.3031  -14.8004
            12  C1b C    19.0987  -16.8907
            13  N1a N    26.0775  -14.0929
            14  O1a O    17.9068  -16.1897
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12   10  13 1
            13   12  14 1
            14    7  11 1
            15    8  10 1


entry: C01301
name: --- - 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-al
formula: C27H46O4
kcf:
ATOM        31
            1   C1y C    20.3095  -17.7327
            2   C1y C    21.5018  -17.0345
            3   C1y C    19.1232  -17.0468
            4   C1y C    20.2908  -19.1413
            5   C1z C    21.5080  -15.6630
            6   C1x C    23.8865  -17.0468
            7   C1z C    17.9432  -17.7389
            8   C1x C    19.1108  -15.6753
            9   C1x C    19.1293  -19.7838
            10  O1a O    21.4400  -19.8333
            11  C1y C    22.7003  -14.9710
            12  C1y C    20.3032  -14.9773
            13  C1a C    21.5203  -14.2029
            14  C1x C    23.8865  -15.6692
            15  C1y C    17.9432  -19.0980
            16  C1x C    16.7630  -17.0716
            17  C1a C    17.9329  -16.3282
            18  C1c C    22.7066  -13.6304
            19  O1a O    18.9609  -14.3371
            20  C1x C    16.7630  -19.7838
            21  C1x C    15.6017  -17.7389
            22  C1b C    23.8681  -12.9631
            23  C1a C    21.3456  -12.4009
            24  C1y C    15.6017  -19.0980
            25  C1b C    25.0295  -13.6366
            26  O1a O    14.5743  -19.8355
            27  C1b C    26.1973  -12.9694
            28  C1c C    27.3587  -13.6427
            29  C4a C    28.5265  -12.9755
            30  C1a C    27.3526  -15.0597
            31  O4a O    28.5326  -11.8451
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Down
            10    5  11 1
            11    5  12 1
            12    5  13 1 #Up
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16    7  17 1 #Up
            17   11  18 1
            18   12  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   18  23 1 #Down
            23   20  24 1
            24   22  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   27  28 1
            28   28  29 1
            29   28  30 1
            30   29  31 2
            31    8  12 1
            32    9  15 1
            33   11  14 1
            34   21  24 1


entry: C01302
name: --- - 1-(2-Carboxyphenylamino)-1'-deoxy-D-ribulose 5'-phosphate
formula: C12H16NO9P
comment: keto form (see also enol form [CPD:C10528])
kcf:
ATOM        23
            1   C8y C    19.9683  -19.7063
            2   C8y C    19.9683  -18.2841
            3   N1b N    21.1900  -20.4109
            4   C8x C    18.7334  -20.4304
            5   C8x C    18.7334  -17.5858
            6   C6a C    21.1836  -17.5794
            7   C1b C    22.4055  -19.7063
            8   C8x C    17.5181  -19.7063
            9   C8x C    17.5181  -18.2841
            10  O6a O    22.4055  -18.2841
            11  O6a O    21.1771  -16.3878
            12  C5a C    23.6273  -20.4045
            13  C1c C    24.8427  -19.6998
            14  O5a O    23.6848  -21.8074
            15  C1c C    26.0582  -20.3980
            16  O1a O    24.8363  -18.2905
            17  C1b C    27.2735  -19.6934
            18  O1a O    26.0645  -21.8074
            19  O2b O    28.4954  -20.3916
            20  P1b P    29.7109  -19.6869
            21  O1c O    30.2474  -20.9605
            22  O1c O    29.1806  -18.4199
            23  O3b O    31.0555  -19.1244
BOND        23
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12   12  13 1
            13   12  14 2
            14   13  15 1
            15   13  16 1 #Down
            16   15  17 1
            17   15  18 1 #Up
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23    8   9 1


entry: C01304
name: --- - 2,5-Diamino-6-hydroxy-4-(5'-phosphoribosylamino)pyrimidine
formula: C9H16N5O8P
kcf:
ATOM        23
            1   P1b P    18.0631  -16.8269
            2   O2b O    19.4468  -16.8269
            3   O1c O    16.6732  -16.8269
            4   O1c O    18.0631  -15.3669
            5   O3b O    18.0631  -18.2105
            6   C1b C    20.5567  -16.8269
            7   C1y C    21.8765  -17.2604
            8   C1y C    22.2974  -18.5866
            9   O2x O    22.9859  -16.4570
            10  C1y C    23.6873  -18.5866
            11  O1a O    21.4747  -19.4287
            12  C1y C    24.1209  -17.2604
            13  O1a O    24.5034  -19.4287
            14  N1b N    25.5426  -16.8524
            15  C8y C    25.5426  -15.4687
            16  C8y C    24.3440  -14.7611
            17  N5x N    26.7605  -14.7611
            18  C8y C    24.3440  -13.3583
            19  N1a N    23.1639  -15.2200
            20  C8y C    26.7605  -13.3583
            21  N5x N    25.5426  -12.6634
            22  O1a O    23.1453  -12.6634
            23  N1a N    27.9591  -12.6634
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     7   6 1 #Up
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1 #Down
            11    9  12 1
            12   10  13 1 #Down
            13   12  14 1 #Up
            14   14  15 1
            15   15  16 2
            16   15  17 1
            17   16  18 1
            18   16  19 1
            19   17  20 2
            20   18  21 2
            21   18  22 1
            22   20  23 1
            23   10  12 1
            24   20  21 1


entry: C01306
formula: C16H27N2O11R
name:
--- 
- N-Acetyl-beta-D-glucosaminyl-1,3-N-acetyl-D-galactosaminyl-R
- N-Acetyl-beta-D-glucosaminyl-1,3-N-acetyl-beta-D-galactosaminyl-R

kcf:
ATOM        30
            1   C1y C    22.4780  -14.1295
            2   C1y C    23.6737  -13.4437
            3   O2a O    22.4780  -15.4952
            4   C1y C    21.2948  -13.4437
            5   C1y C    23.6737  -12.0780
            6   N1b N    24.9977  -14.5370
            7   C1y C    21.2886  -16.1812
            8   C1y C    21.2948  -12.0780
            9   O1a O    20.1242  -14.1295
            10  O2x O    22.4780  -11.3919
            11  O2a O    24.8631  -11.3919
            12  C5a C    25.9983  -15.3048
            13  C1y C    21.2886  -17.5467
            14  O2x O    20.0928  -15.5014
            15  C1b C    20.1242  -11.3919
            16  R   R    26.0463  -12.0780
            17  C1a C    27.2633  -14.7763
            18  O5a O    25.9794  -16.6594
            19  C1y C    20.0928  -18.2390
            20  N1b N    22.6857  -18.8432
            21  C1y C    18.9034  -16.1812
            22  O1a O    19.0734  -12.2793
            23  C1y C    18.9034  -17.5467
            24  O1a O    20.0928  -19.6746
            25  C5a C    23.8562  -19.5355
            26  C1b C    17.7329  -15.5014
            27  O1a O    17.7329  -18.2390
            28  C1a C    23.8499  -20.9712
            29  O5a O    24.9756  -18.8558
            30  O1a O    16.6882  -16.3825
BOND        31
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    7  14 1
            14    8  15 1 #Up
            15   11  16 1
            16   12  17 1
            17   12  18 2
            18   13  19 1
            19   13  20 1 #Down
            20   14  21 1
            21   15  22 1
            22   19  23 1
            23   19  24 1 #Up
            24   20  25 1
            25   21  26 1 #Up
            26   23  27 1 #Down
            27   25  28 1
            28   25  29 2
            29   26  30 1
            30    8  10 1
            31   21  23 1


entry: C01310
name: --- - 4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine
formula: C14H21NO11
kcf:
ATOM        26
            1   C1y C    23.2983  -14.7852
            2   C1y C    24.5226  -14.0893
            3   O2a O    23.2983  -16.1835
            4   C1y C    22.0805  -14.0893
            5   C1y C    24.5226  -12.6782
            6   N1b N    25.7340  -14.7852
            7   C1y C    22.0805  -16.8859
            8   C1y C    22.0805  -12.6782
            9   O1a O    20.8820  -14.7852
            10  O2x O    23.2983  -11.9823
            11  O1a O    25.7340  -11.9823
            12  C5a C    25.7403  -16.1135
            13  O2x O    20.8627  -16.1835
            14  C1y C    22.0805  -18.2840
            15  C1b C    20.8820  -11.9823
            16  C1a C    26.9517  -16.8159
            17  O5a O    24.5926  -16.8222
            18  C2y C    19.6448  -16.8859
            19  C1y C    20.8627  -18.9927
            20  O1a O    23.2983  -18.9864
            21  O1a O    19.8059  -12.8845
            22  C2x C    19.6448  -18.2840
            23  C6a C    18.5863  -16.3235
            24  O1a O    20.8627  -20.3910
            25  O6a O    17.5103  -17.2320
            26  O6a O    18.6499  -15.2568
BOND        27
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    7  14 1
            14    8  15 1 #Up
            15   12  16 1
            16   12  17 2
            17   13  18 1
            18   14  19 1
            19   14  20 1 #Down
            20   15  21 1
            21   18  22 2
            22   18  23 1
            23   19  24 1 #Up
            24   23  25 1
            25   23  26 2
            26    8  10 1
            27   19  22 1


entry: C01311
name: --- - 1,4-beta-D-Galactosyl-(alpha-1,3-L-fucosyl)-N-acetyl-D-glucosaminyl- R
formula: C20H34NO15R
kcf:
ATOM        37
            1   C1y C     1.5276    1.2552
            2   C1y C     2.1793    1.6310
            3   O2a O     1.5276    0.5069
            4   C1y C     0.8759    1.6310
            5   C1y C     2.1793    2.3828
            6   N1b N     2.8310    1.2586
            7   C1y C     0.8793    0.1310
            8   C1y C     0.8759    2.3828
            9   O1a O     0.2345    1.2552
            10  O2x O     1.5276    2.7586
            11  O2a O     2.8310    2.7586
            12  C5a C     2.8310    0.5069
            13  C1y C     0.8793   -0.6276
            14  O2x O     0.2207    0.5034
            15  C1b C     0.2345    2.7586
            16  R   R     3.4793    2.3828
            17  C1a C     3.4828    0.1345
            18  O5a O     2.1828    0.1310
            19  C1y C     0.2207   -1.0103
            20  O1a O     1.5310   -1.0035
            21  C1y C    -0.4276    0.1310
            22  O1a O    -0.3414    2.2724
            23  C1y C    -0.4276   -0.6276
            24  O1a O     0.2207   -1.7621
            25  C1a C    -1.0793    0.5034
            26  O2a O    -1.0793   -1.0000
            27  C1y C    -1.7310   -1.3759
            28  O2x O    -2.3862   -1.0000
            29  C1y C    -1.7310   -2.1276
            30  C1y C    -3.0379   -1.3759
            31  C1y C    -2.3862   -2.5000
            32  O1a O    -1.0828   -2.5000
            33  C1y C    -3.0379   -2.1276
            34  C1b C    -3.6793   -1.0000
            35  O1a O    -2.3862   -3.2483
            36  O1a O    -3.6793   -2.5000
            37  O1a O    -4.2552   -1.4862
BOND        39
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     7   3 1 #Down
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 1 #Up
            11    6  12 1
            12    7  13 1
            13    7  14 1
            14    8  15 1 #Up
            15   11  16 1
            16   12  17 1
            17   12  18 2
            18   13  19 1
            19   13  20 1 #Up
            20   14  21 1
            21   15  22 1
            22   19  23 1
            23   19  24 1 #Down
            24   21  25 1 #Down
            25   23  26 1 #Down
            26   27  26 1 #Up
            27   27  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 1
            31   29  32 1 #Down
            32   30  33 1
            33   30  34 1 #Up
            34   31  35 1 #Up
            35   33  36 1 #Up
            36   34  37 1
            37    8  10 1
            38   21  23 1
            39   31  33 1


entry: C01312
formula: C20H32O5
name:
--- 
- Prostaglandin I2
- (5Z,13E)-(15S)-6,9alpha-Epoxy-11alpha,15-dihydroxyprosta-5,13- dienoate
- Prostacyclin
- PGI2
- Epoprostenol

kcf:
ATOM        25
            1   C1y C    24.5700  -15.7500
            2   C1y C    25.9700  -15.7500
            3   C1x C    26.3900  -14.4200
            4   C2y C    25.2700  -13.5800
            5   O2x O    24.1500  -14.4200
            6   C1x C    24.1500  -17.0800
            7   C1y C    25.2700  -17.9200
            8   C1y C    26.3900  -17.0800
            9   O1a O    25.2700  -19.3200
            10  C2b C    25.2700  -12.1800
            11  C1b C    26.4600  -11.4800
            12  C1b C    27.6500  -12.1800
            13  C1b C    28.8400  -11.4800
            14  C6a C    30.1000  -12.1800
            15  O6a O    31.2900  -11.4800
            16  O6a O    30.1000  -13.5800
            17  C2b C    27.6500  -17.7800
            18  C2b C    28.8400  -17.0800
            19  C1c C    30.0300  -17.7800
            20  C1b C    31.2900  -17.0800
            21  C1b C    32.4800  -17.7800
            22  O1a O    30.0300  -19.1800
            23  C1b C    33.6700  -17.0800
            24  C1b C    34.8600  -17.7800
            25  C1a C    36.0500  -17.0800
BOND        26
            1     1   2 1
            2     2   3 1 #Down
            3     3   4 1
            4     4   5 1
            5     1   5 1 #Down
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Down
            11    4  10 2
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   14  16 2
            18    8  17 1 #Up
            19   17  18 2
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   19  22 1 #Down
            24   21  23 1
            25   23  24 1
            26   24  25 1


entry: C01313
name: --- - (S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1- oxoprolyl]glycine
formula: C15H18N2O6S
kcf:
ATOM        24
            1   C1y C    21.5080  -16.0549
            2   C8y C    20.1166  -16.0359
            3   C1y C    22.1780  -17.2548
            4   C1x C    22.3695  -15.0402
            5   C8x C    19.4402  -14.8295
            6   C8x C    19.4083  -17.2483
            7   N1y N    23.5374  -16.9675
            8   C1b C    21.6037  -18.5183
            9   C1y C    23.6395  -15.5891
            10  C8y C    18.0362  -14.8105
            11  C8x C    18.0106  -17.2483
            12  O1b O    24.8074  -17.9185
            13  S1a S    20.1486  -18.5248
            14  C5a C    24.8266  -14.8871
            15  C8y C    17.3214  -16.0166
            16  O2x O    17.1043  -13.7574
            17  N1b N    26.0328  -15.5763
            18  O5a O    24.8266  -13.5466
            19  O2x O    15.9620  -15.7038
            20  C1x C    15.8216  -14.3254
            21  C1b C    26.0390  -17.0186
            22  C6a C    27.3218  -17.4717
            23  O6a O    28.4578  -16.6675
            24  O6a O    27.3218  -18.9648
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    9  14 1 #Up
            14   10  15 2
            15   10  16 1
            16   14  17 1
            17   14  18 2
            18   15  19 1
            19   16  20 1
            20   17  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24    7   9 1
            25   11  15 1
            26   19  20 1


entry: C01314
name: --- - (S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]- (S)-alanine
formula: C16H20N2O6S
kcf:
ATOM        25
            1   C1y C    20.6074  -16.3413
            2   C8y C    19.2564  -16.3288
            3   C1y C    21.2612  -17.5118
            4   C1x C    21.4479  -15.3576
            5   C8x C    18.5904  -15.1459
            6   C8x C    18.5591  -17.5054
            7   N1y N    22.5873  -17.2315
            8   C1b C    20.7071  -18.7507
            9   C1y C    22.6868  -15.8930
            10  C8y C    17.2205  -15.1273
            11  C8x C    17.1958  -17.5054
            12  O1b O    23.8262  -18.1592
            13  S1a S    19.2813  -18.7507
            14  C5a C    23.8448  -15.2081
            15  C8y C    16.5296  -16.3039
            16  O2x O    16.3178  -14.0999
            17  N1b N    25.7391  -16.0300
            18  O5a O    23.8448  -13.9024
            19  O2x O    15.1973  -15.9989
            20  C1x C    15.0664  -14.6540
            21  C1c C    26.9343  -14.8844
            22  C6a C    28.2294  -15.3327
            23  C1a C    26.9282  -13.5522
            24  O6a O    29.3376  -14.5546
            25  O6a O    28.2230  -16.8238
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    9  14 1 #Up
            14   10  15 2
            15   10  16 1
            16   14  17 1
            17   14  18 2
            18   15  19 1
            19   16  20 1
            20   21  17 1 #Up
            21   21  22 1
            22   21  23 1
            23   22  24 1
            24   22  25 2
            25    7   9 1
            26   11  15 1
            27   19  20 1


entry: C01315
name: --- - (S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(acetylthio)methyl-1- oxoprolyl]glycine benzyl ester
formula: C24H26N2O7S
kcf:
ATOM        34
            1   C1y C    19.0148  -14.9211
            2   C8y C    17.6197  -14.9083
            3   C1y C    19.6868  -16.1243
            4   C1x C    19.8725  -13.9100
            5   C8x C    16.9349  -13.6923
            6   C8x C    16.9030  -16.1178
            7   N1y N    21.0498  -15.8362
            8   C1b C    19.1108  -17.3913
            9   C1y C    21.1459  -14.4540
            10  C8y C    15.5334  -13.6732
            11  C8x C    15.5078  -16.1178
            12  O1b O    22.2534  -16.7197
            13  S2a S    17.7220  -17.3978
            14  C5a C    22.3426  -13.7564
            15  C8y C    14.8165  -14.8827
            16  O2x O    14.5990  -12.6173
            17  C5a C    17.1524  -18.7992
            18  N1b N    23.6922  -14.5813
            19  O5a O    22.3426  -12.6158
            20  O2x O    13.4471  -14.5691
            21  C1x C    13.3128  -13.1868
            22  C1a C    15.8278  -18.7929
            23  O5a O    17.9588  -19.9320
            24  C1b C    23.6987  -16.0339
            25  C7a C    24.9850  -16.4819
            26  O7a O    26.1177  -15.6756
            27  O7a O    24.9850  -17.9086
            28  C1b C    27.3849  -16.2579
            29  C8y C    28.5176  -15.4515
            30  C8x C    29.7145  -16.1748
            31  C8x C    28.4985  -14.0436
            32  C8x C    30.9368  -15.5093
            33  C8x C    29.7654  -13.3910
            34  C8x C    30.9559  -14.1140
BOND        37
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    9  14 1 #Up
            14   10  15 2
            15   10  16 1
            16   13  17 1
            17   14  18 1
            18   14  19 2
            19   15  20 1
            20   16  21 1
            21   17  22 1
            22   17  23 2
            23   18  24 1
            24   24  25 1
            25   25  26 1
            26   25  27 2
            27   26  28 1
            28   28  29 1
            29   29  30 1
            30   29  31 2
            31   30  32 2
            32   31  33 1
            33   32  34 1
            34    7   9 1
            35   11  15 1
            36   20  21 1
            37   33  34 2


entry: C01316
formula: C25H28N2O7S
name:
--- 
- (S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(acetylthio)methyl-1- oxoprolyl]-(S)-alanine benzyl ester

kcf:
ATOM        35
            1   C1y C    18.1618  -15.6025
            2   C1y C    18.8271  -16.7999
            3   C8y C    16.7806  -15.5898
            4   C1x C    19.0108  -14.6013
            5   N1y N    20.1767  -16.5085
            6   C1b C    18.2569  -18.0545
            7   C8x C    16.1028  -14.3924
            8   C8x C    16.0710  -16.7872
            9   C1y C    20.2717  -15.1463
            10  O1b O    21.4375  -17.4526
            11  S2a S    16.8883  -18.0607
            12  C8y C    14.7152  -14.3670
            13  C8x C    14.6898  -16.7872
            14  C5a C    21.4564  -14.4493
            15  C5a C    16.3181  -19.4419
            16  C8y C    14.0056  -15.5707
            17  O2x O    13.7900  -13.3278
            18  N1b N    23.3065  -15.1909
            19  O5a O    21.4564  -13.1891
            20  C1a C    15.0066  -19.4419
            21  O5a O    17.2565  -20.4935
            22  O2x O    12.6496  -15.2604
            23  C1x C    12.5165  -13.8917
            24  C1c C    24.4977  -14.4240
            25  C7a C    25.7712  -14.8675
            26  C1a C    24.4977  -13.1762
            27  O7a O    26.8990  -14.0692
            28  O7a O    25.7712  -16.2107
            29  C1b C    28.1471  -14.6458
            30  C8y C    29.2687  -13.8474
            31  C8x C    30.4534  -14.5634
            32  C8x C    29.2876  -12.3268
            33  C8x C    31.6635  -13.9044
            34  C8x C    30.5041  -11.8073
            35  C8x C    31.6826  -12.5232
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 2
            13    9  14 1 #Up
            14   11  15 1
            15   12  16 2
            16   12  17 1
            17   14  18 1
            18   14  19 2
            19   15  20 1
            20   15  21 2
            21   16  22 1
            22   17  23 1
            23   24  18 1 #Up
            24   24  25 1
            25   24  26 1
            26   25  27 1
            27   25  28 2
            28   27  29 1
            29   29  30 1
            30   30  31 1
            31   30  32 2
            32   31  33 2
            33   32  34 1
            34   33  35 1
            35    5   9 1
            36   13  16 1
            37   22  23 1
            38   34  35 2


entry: C01321
name: --- - RI
formula: IR
kcf:
ATOM        2
            1   X   I    22.7961  -15.9887
            2   R   R    21.4439  -16.3513
BOND        1
            1     1   2 1


entry: C01326
name: --- - Hydrogen cyanide - HCN
formula: CHN
kcf:
ATOM        2
            1   C3a C    -0.3241   -0.1862
            2   N3a N     0.3241    0.1862
BOND        1
            1     1   2 3


entry: C01329
name: --- - NMP
formula: C5H10O7PR
kcf:
ATOM        14
            1   P1b P    -1.8035    0.0172
            2   O2b O    -1.0000    0.0138
            3   O1c O    -2.6069    0.0172
            4   O1c O    -1.8035    0.8138
            5   O3b O    -1.8103   -0.7897
            6   C1b C    -0.4000    0.5448
            7   C1y C     0.3586    0.2966
            8   C1y C     0.6000   -0.4724
            9   O2x O     1.0035    0.7621
            10  C1y C     1.4103   -0.4724
            11  O1a O     0.1276   -1.1172
            12  C1y C     1.6552    0.2966
            13  O1a O     1.8828   -1.1207
            14  R   R     2.3828    1.2103
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     7   6 1 #Up
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1 #Down
            11    9  12 1
            12   10  13 1 #Down
            13   12  14 1 #Up
            14   10  12 1


entry: C01334
name: --- - RCl
formula: ClR
kcf:
ATOM        2
            1   X   Cl   22.6816  -15.7521
            2   R   R    21.5584  -16.5879
BOND        1
            1     1   2 1


entry: C01335
name: --- - ROH
formula: HOR
kcf:
ATOM        2
            1   O1a O    22.6816  -15.7521
            2   R   R    21.5584  -16.5879
BOND        1
            1     1   2 1


entry: C01336
name: --- - RSH
formula: HSR
kcf:
ATOM        2
            1   S1a S    22.6816  -15.7521
            2   R   R    21.5584  -16.5879
BOND        1
            1     1   2 1


entry: C01337
name: --- - XDP
formula: C10H14N4O12P2
kcf:
ATOM        28
            1   N4y N    27.3317  -15.6719
            2   C8y C    26.0295  -15.2607
            3   C1y C    26.3913  -18.1641
            4   C8x C    28.1292  -14.5815
            5   C8y C    26.0295  -13.8900
            6   N4x N    24.8395  -15.9523
            7   O2x O    25.2884  -17.3790
            8   C1y C    25.9737  -19.4600
            9   N5x N    27.3378  -13.4663
            10  C8y C    24.8395  -13.2108
            11  C8y C    23.6681  -15.2607
            12  C1y C    24.1981  -18.1641
            13  C1y C    24.6094  -19.4600
            14  O1a O    26.7713  -20.4866
            15  N4x N    23.6681  -13.8900
            16  O5x O    24.8395  -12.0687
            17  O5x O    22.4906  -15.9335
            18  C1b C    22.9084  -17.7404
            19  O1a O    23.8055  -20.4866
            20  O2b O    21.8990  -18.6438
            21  P1b P    20.5406  -18.6438
            22  O2c O    19.1887  -18.6438
            23  O1c O    20.4770  -17.2156
            24  O3b O    20.5406  -19.9959
            25  P1b P    17.8303  -18.6438
            26  O1c O    16.4784  -18.6438
            27  O1c O    17.8303  -17.2156
            28  O3b O    17.8303  -19.9959
BOND        30
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 1
            15   10  16 2
            16   11  17 2
            17   12  18 1 #Up
            18   13  19 1 #Down
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25   25  26 1
            26   25  27 1
            27   25  28 2
            28    5   9 1
            29   11  15 1
            30   12  13 1


entry: C01341
name: --- - E-64
formula: C15H27N5O5
kcf:
ATOM        25
            1   C1y C    -1.1310    0.3345
            2   C1y C    -1.9586    0.3345
            3   O2x O    -1.5448   -0.3759
            4   C5a C    -0.4207    0.7483
            5   C6a C    -2.6759    0.7483
            6   N1b N     0.3000    0.3345
            7   O5a O    -0.4207    1.5759
            8   O6a O    -3.3724    0.3621
            9   O6a O    -2.6897    1.6035
            10  C1c C     0.9276    0.8759
            11  C5a C     1.7000    0.5966
            12  C1b C     0.7759    1.6862
            13  N1b N     1.8586   -0.2069
            14  O5a O     2.3345    1.1345
            15  C1c C     1.4000    2.2241
            16  C1b C     1.1552   -0.6172
            17  C1a C     2.1828    1.9483
            18  C1a C     1.2517    3.0379
            19  C1b C     1.3138   -1.4448
            20  C1b C     0.6034   -1.8793
            21  C1b C     0.7690   -2.6862
            22  N1b N     0.0586   -3.1172
            23  C2c C    -0.5897   -2.5793
            24  N1a N    -1.3517   -2.8655
            25  N2a N    -0.4793   -1.7586
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1 #Up
            5     4   6 1
            6     4   7 2
            7     5   8 1
            8     5   9 2
            9    10   6 1 #Up
            10   10  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   13  16 1
            16   15  17 1
            17   15  18 1
            18   16  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   23  25 2
            25    2   3 1


entry: C01343
name: --- - RHg+
formula: HgR
kcf:
ATOM        2
            1   R   R     0.4138   -0.0069
            2   Z   Hg   -0.4138    0.0069 #+
BOND        1
            1     1   2 1


entry: C01344
name: --- - dIDP - 2'-Deoxyinosine-5'-diphosphate - 2'-Deoxyinosine 5'-diphosphate
formula: C10H14N4O10P2
kcf:
ATOM        26
            1   N4y N    27.2879  -15.8929
            2   C8y C    25.9715  -15.4709
            3   C1y C    26.2550  -17.9086
            4   C8x C    28.0942  -14.7907
            5   C8y C    25.9715  -14.0914
            6   N5x N    24.7684  -16.1764
            7   O2x O    25.1275  -17.0835
            8   C1x C    25.8392  -19.1873
            9   N5x N    27.2879  -13.6633
            10  C8y C    24.7684  -13.4050
            11  C8x C    23.5842  -15.4709
            12  C1y C    24.0126  -17.8772
            13  C1y C    24.4473  -19.1873
            14  N4x N    23.5842  -14.0914
            15  O5x O    24.7684  -12.2419
            16  C1b C    22.7213  -17.4740
            17  O1a O    23.6598  -20.3085
            18  O2b O    21.7009  -18.0787
            19  P1b P    20.3278  -18.0787
            20  O2c O    18.9547  -18.0787
            21  O1c O    20.3278  -16.6356
            22  O3b O    20.3214  -19.4455
            23  P1b P    17.5878  -18.0787
            24  O1c O    16.2148  -18.0787
            25  O1c O    17.5878  -16.6356
            26  O3b O    17.5878  -19.4455
BOND        28
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13   10  14 1
            14   10  15 2
            15   12  16 1 #Up
            16   13  17 1 #Down
            17   16  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 1
            21   19  22 2
            22   20  23 1
            23   23  24 1
            24   23  25 1
            25   23  26 2
            26    5   9 1
            27   11  14 1
            28   12  13 1


entry: C01345
name: --- - dITP - 2'-Deoxyinosine-5'-triphosphate - 2'-Deoxyinosine 5'-triphosphate
formula: C10H15N4O13P3
kcf:
ATOM        30
            1   N4y N    28.6479  -15.9296
            2   C8y C    27.3339  -15.5128
            3   C1y C    27.6118  -17.9514
            4   C8x C    29.4566  -14.8241
            5   C8y C    27.3339  -14.1227
            6   N5x N    26.1273  -16.2139
            7   O2x O    26.4873  -17.1238
            8   C1x C    27.1949  -19.2338
            9   N5x N    28.6543  -13.6933
            10  C8y C    26.1273  -13.4342
            11  C8x C    24.9331  -15.5128
            12  C1y C    25.3691  -17.9261
            13  C1y C    25.8050  -19.2338
            14  N4x N    24.9331  -14.1227
            15  O5x O    26.1209  -12.2732
            16  C1b C    24.0740  -17.5217
            17  O1a O    25.0853  -20.1484
            18  O2b O    23.0506  -18.1282
            19  P1b P    21.6669  -18.1219
            20  O2c O    20.2959  -18.1219
            21  O1c O    21.6732  -16.6747
            22  O3b O    21.6605  -19.4929
            23  P1b P    18.9187  -18.1219
            24  O2c O    17.5477  -18.1219
            25  O1c O    18.9187  -16.6747
            26  O3b O    18.9187  -19.4929
            27  P1b P    16.1705  -18.1093
            28  O1c O    14.7995  -18.1093
            29  O1c O    16.1832  -16.6621
            30  O3b O    16.1641  -19.4803
BOND        32
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13   10  14 1
            14   10  15 2
            15   12  16 1 #Up
            16   13  17 1 #Down
            17   16  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 1
            21   19  22 2
            22   20  23 1
            23   23  24 1
            24   23  25 1
            25   23  26 2
            26   24  27 1
            27   27  28 1
            28   27  29 1
            29   27  30 2
            30    5   9 1
            31   11  14 1
            32   12  13 1


entry: C01346
name: --- - dUDP - 2'-Deoxyuridine 5'-diphosphate
formula: C9H14N2O11P2
kcf:
ATOM        24
            1   N4y N     2.1310    0.3586
            2   C1y C     1.3414    0.1000
            3   C8y C     2.7517   -0.1931
            4   C8x C     2.3034    1.1690
            5   O2x O     0.6966    0.5724
            6   C1x C     1.0966   -0.7103
            7   N4x N     3.5414    0.0690
            8   O5x O     2.5897   -1.0000
            9   C8x C     3.0862    1.4345
            10  C1y C     0.0207    0.0793
            11  C1y C     0.2690   -0.7103
            12  C8y C     3.7103    0.8793
            13  C1b C    -0.7690    0.3345
            14  O1a O    -0.2207   -1.3724
            15  O5x O     4.5000    1.1379
            16  O2b O    -1.3517   -0.2414
            17  P1b P    -2.1793   -0.2414
            18  O2c O    -3.0035   -0.2414
            19  O1c O    -2.1828   -1.0655
            20  O3b O    -2.1828    0.5828
            21  P1b P    -3.8276   -0.2379
            22  O1c O    -3.8310   -1.0621
            23  O1c O    -4.6517   -0.2379
            24  O3b O    -3.8310    0.5897
BOND        25
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12   10  13 1 #Up
            13   11  14 1 #Down
            14   12  15 2
            15   13  16 1
            16   16  17 1
            17   17  18 1
            18   17  19 1
            19   17  20 2
            20   18  21 1
            21   21  22 1
            22   21  23 1
            23   21  24 2
            24    9  12 1
            25   10  11 1


entry: C01347
name: --- - dXDP
formula: C10H14N4O11P2
kcf:
ATOM        27
            1   C8y C    25.7439  -15.2532
            2   N4y N    27.0384  -15.6640
            3   C8y C    25.7439  -13.8839
            4   N4x N    24.5549  -15.9442
            5   C1y C    26.3787  -18.1537
            6   C8x C    27.8352  -14.5749
            7   N5x N    27.0446  -13.4606
            8   C8y C    24.5549  -13.2054
            9   C8y C    23.3786  -15.2532
            10  O2x O    25.2769  -17.3633
            11  C1x C    25.9616  -19.4485
            12  N4x N    23.3786  -13.8839
            13  O5x O    24.5488  -11.9885
            14  O5x O    22.2083  -15.9254
            15  C1y C    24.1878  -18.1537
            16  C1y C    24.5986  -19.4485
            17  C1b C    22.9055  -17.7304
            18  O1a O    23.8018  -20.5376
            19  O2b O    21.8910  -18.6329
            20  P1b P    20.5403  -18.6268
            21  O2c O    19.1835  -18.6268
            22  O1c O    20.5403  -17.2061
            23  O3b O    20.5340  -19.9837
            24  P1b P    17.8328  -18.6268
            25  O1c O    16.4759  -18.6268
            26  O1c O    17.8328  -17.2061
            27  O3b O    17.8328  -19.9837
BOND        29
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     5   2 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    8  12 1
            12    8  13 2
            13    9  14 2
            14   10  15 1
            15   11  16 1
            16   15  17 1 #Up
            17   16  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27    6   7 2
            28    9  12 1
            29   15  16 1


entry: C01348
name: --- - dXTP
formula: C10H15N4O14P3
kcf:
ATOM        31
            1   C8y C    27.1025  -15.2381
            2   N4y N    28.4020  -15.6505
            3   C8y C    27.1025  -13.8636
            4   N4x N    25.9092  -15.9317
            5   C1y C    27.7397  -18.1496
            6   C8x C    29.2081  -14.5572
            7   N5x N    28.4083  -13.4387
            8   C8y C    25.9092  -13.1825
            9   C8y C    24.7345  -15.2381
            10  O2x O    26.6339  -17.3562
            11  C1x C    27.3212  -19.4493
            12  N4x N    24.7345  -13.8636
            13  O5x O    25.9028  -12.0305
            14  O5x O    23.5537  -15.9128
            15  C1y C    25.5405  -18.1496
            16  C1y C    25.9528  -19.4493
            17  C1b C    24.2535  -17.7247
            18  O1a O    25.0831  -20.3326
            19  O2b O    23.2413  -18.6307
            20  P1b P    21.8791  -18.6245
            21  O2c O    20.5171  -18.6245
            22  O1c O    21.8791  -17.1987
            23  O3b O    21.9430  -19.9865
            24  P1b P    19.1613  -18.6245
            25  O2c O    17.7993  -18.6245
            26  O1c O    19.1613  -17.1987
            27  O3b O    19.1613  -19.9865
            28  P1b P    16.4373  -18.6245
            29  O1c O    15.0753  -18.6245
            30  O1c O    16.4373  -17.1987
            31  O3b O    16.4248  -19.9865
BOND        33
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     5   2 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    8  12 1
            12    8  13 2
            13    9  14 2
            14   10  15 1
            15   11  16 1
            16   15  17 1 #Up
            17   16  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31    6   7 2
            32    9  12 1
            33   15  16 1


entry: C01349
name: --- - AA861
formula: C21H26O3
kcf:
ATOM        24
            1   C2y C    27.4400  -17.9200
            2   C2y C    27.4400  -19.3200
            3   C5x C    26.2500  -17.2200
            4   C1b C    28.6300  -17.2200
            5   C5x C    26.2500  -20.0200
            6   C1a C    28.6300  -20.0200
            7   C2y C    24.9900  -17.9200
            8   O5x O    26.2500  -15.8200
            9   C1b C    29.8900  -17.9200
            10  C2y C    24.9900  -19.3200
            11  O5x O    26.2500  -21.4200
            12  C1a C    23.8000  -17.2200
            13  C1b C    31.0800  -17.2200
            14  C1a C    23.8000  -20.0200
            15  C1b C    32.2700  -17.9200
            16  C3b C    33.6700  -17.9200
            17  C3b C    35.0700  -17.9200
            18  C1b C    36.4700  -17.9200
            19  C1b C    37.7300  -17.2200
            20  C1b C    38.9200  -17.9200
            21  C3b C    40.3200  -17.9200
            22  C3b C    41.7200  -17.9200
            23  C1b C    43.1200  -17.9200
            24  O1a O    44.3100  -17.2200
BOND        24
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    7  12 1
            12    9  13 1
            13   10  14 1
            14   13  15 1
            15    7  10 2
            16   15  16 1
            17   16  17 3
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 3
            23   22  23 1
            24   23  24 1


entry: C01352
name: --- - FADH2
formula: C27H35N9O15P2
kcf:
ATOM        53
            1   N1y N    -2.4966    1.9621
            2   C8y C    -3.1586    2.3414
            3   C8y C    -1.8517    2.3138
            4   C1b C    -2.1862    1.2621
            5   C8y C    -3.1586    3.1000
            6   N4x N    -3.8172    1.9586
            7   C8y C    -1.8379    3.1034
            8   C8x C    -1.1621    1.9586
            9   C1c C    -2.3828    0.5414
            10  N1x N    -2.5035    3.4862
            11  C8y C    -3.8172    3.4759
            12  C8y C    -4.4655    2.3414
            13  C8x C    -1.1793    3.5000
            14  C8y C    -0.4966    2.3448
            15  C1c C    -2.3828   -0.2069
            16  O1a O    -1.6345    0.5414
            17  N4x N    -4.4655    3.1000
            18  O5x O    -3.8207    4.2241
            19  O5x O    -5.1172    1.9690
            20  C8y C    -0.5069    3.1207
            21  C1a C     0.1586    1.9759
            22  C1c C    -2.3828   -0.9586
            23  O1a O    -1.6345   -0.2069
            24  C1a C     0.1379    3.5000
            25  C1b C    -2.3828   -1.7069
            26  O1a O    -1.6345   -0.9586
            27  O2b O    -1.7345   -2.0828
            28  P1b P    -0.9862   -2.0828
            29  O2c O    -0.2379   -2.0828
            30  O1c O    -0.9931   -2.8345
            31  O3b O    -0.9931   -1.3345
            32  P1b P     0.5138   -2.0828
            33  O2b O     1.2621   -2.0828
            34  O1c O     0.5069   -2.8345
            35  O3b O     0.5172   -1.3345
            36  C1b C     2.0138   -2.0862
            37  C1y C     2.7345   -2.7138
            38  O2x O     3.3345   -2.2724
            39  C1y C     2.9724   -3.4241
            40  C1y C     3.9517   -2.7241
            41  C1y C     3.7241   -3.4241
            42  O1a O     2.5379   -4.0379
            43  N4y N     4.6069   -1.2207
            44  O1a O     4.1690   -4.0310
            45  C8y C     3.8862   -0.9931
            46  C8x C     5.0483   -0.6172
            47  C8y C     3.8862   -0.2345
            48  N5x N     3.2276   -1.3759
            49  N5x N     4.6069    0.0000
            50  C8y C     3.2276    0.1414
            51  C8x C     2.5793   -0.9931
            52  N5x N     2.5793   -0.2345
            53  N1a N     3.2276    0.8931
BOND        58
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14    9  15 1
            15    9  16 1
            16   11  17 1
            17   11  18 2
            18   12  19 2
            19   13  20 2
            20   14  21 1
            21   15  22 1
            22   15  23 1
            23   20  24 1
            24   22  25 1
            25   22  26 1
            26   25  27 1
            27   27  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   32  34 1
            34   32  35 2
            35   33  36 1
            36   37  36 1 #Up
            37   37  38 1
            38   37  39 1
            39   38  40 1
            40   39  41 1
            41   39  42 1 #Down
            42   40  43 1 #Up
            43   41  44 1 #Down
            44   43  45 1
            45   43  46 1
            46   45  47 2
            47   45  48 1
            48   46  49 2
            49   47  50 1
            50   48  51 2
            51   50  52 2
            52   50  53 1
            53    7  10 1
            54   12  17 1
            55   14  20 1
            56   40  41 1
            57   47  49 1
            58   51  52 1


entry: C01353
name: --- - Carbonic acid - Dihydrogen carbonate - H2CO3
formula: H2CO3
kcf:
ATOM        4
            1   C6a C    22.1200  -16.5200
            2   O6a O    20.9101  -17.2215
            3   O6a O    23.3299  -17.2215
            4   O6a O    22.1200  -15.1171
BOND        3
            1     1   2 1
            2     1   3 1
            3     1   4 2


entry: C01355
name: --- - Levan - Fructan
formula: (C6H10O5)n
kcf:
ATOM        13
            1   C1y C     0.8517    0.1828
            2   C1y C     0.5966   -0.6069
            3   O2x O     0.1552    0.6862
            4   C1b C     1.5448    0.1621
            5   Z   *     2.8655    1.5793
            6   C1y C    -0.2517   -0.6069
            7   O1a O     1.0931   -1.2862
            8   C1y C    -0.5207    0.1931
            9   O1a O     2.1655   -0.4034
            10  O1a O    -0.7379   -1.2931
            11  C1b C    -1.3138    0.4414
            12  O1a O    -1.8172   -0.2207
            13  Z   *    -3.1000   -0.2000
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     4   9 1
            9     6  10 1 #Down
            10    8  11 1 #Up
            11   11  12 1
            12   12  13 1
            13    6   8 1


entry: C01357
name: --- - Mucin
formula: C6H10O8
kcf:
ATOM        14
            1   C1c C    22.1200  -15.4683
            2   C1c C    22.1200  -16.8717
            3   C1c C    22.1200  -14.0715
            4   O1a O    20.7167  -15.4683
            5   C1c C    22.1200  -18.2685
            6   O1a O    20.7167  -16.8717
            7   C6a C    22.1200  -12.6680
            8   O1a O    23.5169  -14.0715
            9   C6a C    22.1200  -19.6720
            10  O1a O    23.5169  -18.2685
            11  O6a O    23.3303  -11.9665
            12  O6a O    20.9097  -11.9665
            13  O6a O    20.9097  -20.3735
            14  O6a O    23.3303  -20.3735
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     5   9 1
            9     5  10 1
            10    7  11 1
            11    7  12 2
            12    9  13 1
            13    9  14 2


entry: C01358
name: --- - NH4OH - Ammonium hydroxide
formula: NH4. OH
kcf:
ATOM        2
            1   N0  N    20.0900  -16.9400 #+
            2   O0  O    24.0100  -16.9400 #-
BOND        0


entry: C01359
name: --- - PQQH2 - Reduced pyrroloquinoline-quinone
formula: C14H8N2O8
kcf:
ATOM        24
            1   C8y C     5.7981  -12.2270
            2   N4x N     6.5118  -12.6219
            3   C8y C     7.1984  -11.3843
            4   C8y C     6.4805  -10.9895
            5   C8x C     5.7834  -11.4090
            6   C8y C     7.8794  -10.9945
            7   C8y C     7.8841  -10.1909
            8   C8y C     8.5740  -11.3875
            9   C8y C     7.1978   -9.7891
            10  N5x N     8.5790   -9.7938
            11  C8x C     9.2689  -10.9947
            12  C6a C     8.5651  -12.1816
            13  C8y C     6.5033  -10.1909
            14  O1a O     7.1978   -8.9966
            15  C8y C     9.2735  -10.1960
            16  O6a O     7.8791  -12.5785
            17  O6a O     9.2552  -12.5835
            18  O1a O     5.8131   -9.7938
            19  C6a C     9.9551   -9.8032
            20  O6a O    10.6452  -10.2051
            21  O6a O     9.9640   -9.0159
            22  C6a C     5.0996  -12.6483
            23  O6a O     4.3860  -12.2531
            24  O6a O     5.1146  -13.4649
BOND        26
            1     1   2 1
            2     3   4 2
            3     4   5 1
            4     6   3 1
            5     6   7 2
            6     6   8 1
            7     7   9 1
            8     7  10 1
            9     8  11 2
            10    8  12 1
            11    4  13 1
            12    9  14 1
            13   10  15 2
            14   12  16 1
            15   12  17 2
            16   13  18 1
            17   15  19 1
            18   19  20 1
            19   19  21 2
            20    9  13 2
            21   11  15 1
            22    5   1 2
            23    1  22 1
            24    2   3 1
            25   22  23 1
            26   22  24 2


entry: C01365
name: --- - X-Trp
formula: C11H11N2O2X
kcf:
ATOM        16
            1   C8y C     0.9172    0.1828
            2   C8y C     0.1103    0.0000
            3   C8y C     1.3310   -0.5448
            4   C8x C     1.3172    0.9138
            5   C1b C    -0.5103    0.5276
            6   C8x C     0.0517   -0.8241
            7   N4x N     0.8138   -1.1414
            8   C8x C     2.1690   -0.5276
            9   C8x C     2.1517    0.9241
            10  C1c C    -1.2276    0.1276
            11  C8x C     2.5862    0.2034
            12  C6a C    -1.9379    0.5276
            13  N1b N    -1.2276   -0.7034
            14  O6a O    -2.6552    0.1172
            15  O6a O    -1.9379    1.3379
            16  Z   X    -1.9483   -1.1207
BOND        17
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    8  11 2
            11   10  12 1
            12   10  13 1 #Down
            13   12  14 1
            14   12  15 2
            15   13  16 1
            16    6   7 1
            17    9  11 1


entry: C01367
formula: C10H14N5O7P
name:
--- 
- 3'-AMP
- 3'-Adenylic acid
- 3'-Adenosine monophosphate
- Adenosine-3'-monophosphate
- Adenosine 3'-phosphate
- AMP 3'-phosphate

kcf:
ATOM        23
            1   N4y N     1.3000    0.9034
            2   C1y C     0.8207   -0.3517
            3   C8y C     0.5862    1.1379
            4   C8x C     1.7345    1.5138
            5   C1y C     0.5966   -1.0552
            6   O2x O     0.2034    0.0966
            7   C8y C     0.5897    1.8897
            8   N5x N    -0.0724    0.7621
            9   N5x N     1.3000    2.1103
            10  C1y C    -0.1655   -1.0552
            11  O1a O     1.0379   -1.6586
            12  C1y C    -0.4034   -0.3414
            13  C8y C    -0.0621    2.2724
            14  C8x C    -0.7069    1.1724
            15  O2b O    -0.5966   -1.6655
            16  C1b C    -1.1172   -0.1207
            17  N5x N    -0.7207    1.8966
            18  N1a N    -0.0586    3.0241
            19  P1b P    -0.5966   -2.4138
            20  O1a O    -1.8690   -0.1207
            21  O1c O    -1.3483   -2.4138
            22  O1c O     0.1517   -2.4138
            23  O3b O    -0.5966   -3.1655
BOND        25
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23    7   9 1
            24   10  12 1
            25   14  17 1


entry: C01368
name: --- - 3'-UMP - Uridine 3'-monophosphate - Uridine 3'-phosphate
formula: C9H13N2O9P
kcf:
ATOM        21
            1   C1y C     0.4862   -0.2931
            2   N4y N     1.1517    1.1897
            3   C1y C     0.2655   -0.9966
            4   O2x O    -0.1276    0.1586
            5   C8y C     0.5069    1.5793
            6   C8x C     1.8138    1.5793
            7   C1y C    -0.4862   -0.9966
            8   O1a O     0.7069   -1.6000
            9   C1y C    -0.7276   -0.2793
            10  N4x N     0.5069    2.3379
            11  O5x O    -0.1448    1.2069
            12  C8x C     1.8138    2.3379
            13  O2b O    -0.9241   -1.6069
            14  C1b C    -1.4414   -0.0552
            15  C8y C     1.1552    2.7103
            16  P1b P    -0.9276   -2.3552
            17  O1a O    -1.9966   -0.5621
            18  O5x O     1.1517    3.4621
            19  O1c O    -1.6793   -2.3517
            20  O1c O    -0.1793   -2.3552
            21  O3b O    -0.9276   -3.1069
BOND        22
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Down
            13    9  14 1 #Up
            14   10  15 1
            15   13  16 1
            16   14  17 1
            17   15  18 2
            18   16  19 1
            19   16  20 1
            20   16  21 2
            21    7   9 1
            22   12  15 1


entry: C01370
name: --- - Aldose
formula: C2H3O2R
kcf:
ATOM        5
            1   C1c C    22.0814  -16.5182
            2   C4a C    22.0814  -15.1220
            3   O1a O    23.4840  -16.5182
            4   R   R    22.0814  -17.9210
            5   O4a O    20.8717  -14.4206
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2


entry: C01372
name: --- - Alkene
formula: C2H2R2
kcf:
ATOM        4
            1   C2b C    -0.3586    0.2034
            2   C2b C     0.3586   -0.2034
            3   R   R    -1.0793   -0.2034
            4   R   R     1.0793    0.2034
BOND        3
            1     1   2 2
            2     1   3 1
            3     2   4 1


entry: C01375
name: --- - Tacrolimus - FK506 - FK 506
formula: C44H69NO12
kcf:
ATOM        57
            1   C1y C    22.0569  -21.0875
            2   C1y C    20.9212  -21.7475
            3   O2x O    22.0569  -19.7794
            4   C1y C    23.1746  -21.7296
            5   C1x C    19.5935  -21.0875
            6   O2a O    20.9153  -23.0437
            7   C1z C    20.9212  -19.1373
            8   C1y C    28.2049  -19.4406
            9   O2a O    23.1153  -23.0199
            10  C1y C    19.5935  -19.7794
            11  C1a C    19.7974  -23.6858
            12  C5x C    20.9212  -17.8470
            13  C1x C    28.1989  -18.1503
            14  C1a C    29.3228  -20.0886
            15  C1a C    24.2033  -23.7156
            16  C1a C    18.4697  -19.1373
            17  C5x C    19.8035  -17.1930
            18  O5x O    22.0450  -17.1989
            19  C2y C    29.3167  -17.5022
            20  N1y N    19.8093  -15.9027
            21  O5x O    18.6797  -17.8412
            22  C2x C    29.3167  -16.2060
            23  C1a C    30.4404  -18.1443
            24  C1y C    20.9391  -15.2428
            25  C1x C    18.6856  -15.2428
            26  C1y C    30.4346  -15.5578
            27  C7x C    24.8396  -16.2179
            28  C1x C    20.9391  -13.9346
            29  C1x C    18.6856  -13.9346
            30  C5x C    30.4346  -14.2676
            31  C1b C    31.5583  -16.2000
            32  O7x O    25.9573  -15.5697
            33  O7x O    24.8396  -17.5082
            34  C1x C    19.8093  -13.2866
            35  C1x C    29.3109  -13.6196
            36  O5x O    31.5524  -13.6135
            37  C2b C    32.6762  -15.5520
            38  C1y C    25.9514  -14.2736
            39  C1y C    28.1930  -14.2676
            40  C2c C    24.8336  -13.6315
            41  C1y C    27.0693  -13.6254
            42  O1a O    28.1930  -15.5639
            43  C2b C    24.8277  -12.3353
            44  C1a C    23.2957  -14.2795
            45  C1a C    27.0693  -12.3293
            46  C1y C    23.7098  -11.6930
            47  C1x C    22.5742  -12.3531
            48  C1x C    23.7098  -10.3850
            49  C1y C    21.4564  -11.6930
            50  C1x C    22.5742   -9.7370
            51  C1y C    21.4564  -10.3850
            52  O2a O    20.3327  -12.3353
            53  O1a O    20.3327   -9.7370
            54  C1a C    19.2148  -11.6811
            55  O1a O    20.9129  -20.4333
            56  C1x C    26.4091  -21.7193
            57  C2a C    33.7963  -16.1962
BOND        60
            1     2   6 1 #Up
            2     3   7 1
            3     4   9 1 #Down
            4     5  10 1
            5     6  11 1
            6     7  12 1
            7     8  13 1
            8     8  14 1 #Down
            9     9  15 1
            10   10  16 1 #Up
            11   12  17 1
            12   12  18 2
            13   13  19 1
            14   17  20 1
            15   17  21 2
            16   19  22 2
            17   19  23 1
            18   20  24 1
            19   20  25 1
            20   22  26 1
            21   24  27 1
            22   24  28 1
            23   25  29 1
            24   26  30 1
            25   26  31 1 #Down
            26   27  32 1
            27   27  33 2
            28   28  34 1
            29   30  35 1
            30   30  36 2
            31   31  37 1
            32   38  32 1 #Down
            33   35  39 1
            34   38  40 1
            35   38  41 1
            36   39  42 1 #Down
            37   40  43 2
            38   40  44 1
            39   41  45 1 #Down
            40   46  43 1 #Up
            41   46  47 1
            42   46  48 1
            43   47  49 1
            44   48  50 1
            45   49  51 1
            46   49  52 1 #Up
            47   51  53 1 #Down
            48   52  54 1
            49    7  10 1
            50   29  34 1
            51   39  41 1
            52   50  51 1
            53    7  55 1 #Up
            54    1   2 1
            55    1   3 1
            56    1   4 1
            57    4  56 1
            58    8  56 1
            59    2   5 1
            60   37  57 2


entry: C01378
name: --- - Fustin - 2,3-Dihydrofisetin
formula: C15H12O6
kcf:
ATOM        21
            1   C1y C    22.7460  -16.5272
            2   C8y C    23.9493  -15.8231
            3   O2x O    21.5172  -15.8168
            4   C1y C    22.7588  -17.9481
            5   C8x C    23.9430  -14.4407
            6   C8x C    25.1590  -16.5144
            7   C8y C    20.2945  -16.5337
            8   C5x C    21.5235  -18.6458
            9   O1a O    23.9621  -18.7093
            10  C8y C    25.1399  -13.7301
            11  C8x C    26.3689  -15.8231
            12  C8y C    20.2945  -17.9418
            13  C8x C    19.0785  -15.8360
            14  O5x O    21.5235  -20.0411
            15  C8y C    26.4008  -14.5301
            16  O1a O    25.0955  -12.6211
            17  C8x C    19.0785  -18.6522
            18  C8y C    17.8687  -16.5337
            19  O1a O    27.4898  -13.9473
            20  C8x C    17.8687  -17.9418
            21  O1a O    16.6655  -15.8360
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 2
            12    7  13 1
            13    8  14 2
            14   10  15 1
            15   10  16 1
            16   12  17 1
            17   13  18 2
            18   15  19 1
            19   17  20 2
            20   18  21 1
            21    8  12 1
            22   11  15 2
            23   18  20 1


entry: C01380
name: --- - Ethylene glycol - 1,2-Ethanediol - Ethane-1,2-diol
formula: C2H6O2
kcf:
ATOM        4
            1   C1b C    -0.4138    0.3586
            2   C1b C     0.4138    0.3586
            3   O1a O    -0.8241   -0.3586
            4   O1a O     0.8241   -0.3586
BOND        3
            1     1   2 1
            2     1   3 1
            3     2   4 1


entry: C01382
name: --- - Iodine - I2
formula: I2
kcf:
ATOM        2
            1   X   I    26.7400  -17.2900
            2   X   I    28.1400  -17.2900
BOND        1
            1     1   2 1


entry: C01383
name: --- - Ketose
formula: C6H12O6
kcf:
ATOM        12
            1   C1c C    21.9473  -16.8813
            2   C5a C    21.9539  -15.4781
            3   C1c C    21.9473  -18.2845
            4   O1a O    23.2169  -16.8813
            5   C1c C    21.9851  -14.0491
            6   O5a O    23.2547  -15.4522
            7   C1b C    21.9473  -19.6941
            8   O1a O    23.2224  -18.2845
            9   C1b C    21.9851  -12.6459
            10  O1a O    23.3247  -14.0491
            11  O1a O    23.1694  -20.3990
            12  O1a O    20.7694  -11.9410
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     5   9 1
            9     5  10 1
            10    7  11 1
            11    9  12 1


entry: C01384
name: --- - Maleic acid - Maleate - cis-Butenedioic acid
formula: C4H4O4
kcf:
ATOM        8
            1   C6a C    23.6141  -16.1638
            2   C2b C    22.9328  -14.9884
            3   O6a O    23.0090  -17.4154
            4   O6a O    24.9772  -16.1575
            5   C2b C    21.3010  -14.9946
            6   C6a C    20.6259  -16.1762
            7   O6a O    19.2628  -16.1762
            8   O6a O    21.3136  -17.4216
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     5   6 1
            6     6   7 1
            7     6   8 2


entry: C01386
name: --- - NH2Mec - 7-Amino-4-methylcoumarin
formula: C10H9NO2
kcf:
ATOM        13
            1   C8y C     3.8750  -11.2125
            2   C8x C     3.8750  -12.0375
            3   C8x C     4.5912  -12.4500
            4   C8x C     4.5912  -10.8000
            5   C8y C     5.3032  -11.2125
            6   C8y C     5.2997  -12.0375
            7   C8y C     6.0124  -12.4530
            8   C8x C     6.7286  -12.0436
            9   C8y C     6.7321  -11.2186
            10  O7x O     6.0194  -10.8031
            11  O7x O     7.4483  -10.8092
            12  C1a C     6.0089  -13.2780
            13  N1a N     3.1607  -10.7996
BOND        14
            1     3   6 1
            2     5   4 1
            3     4   1 2
            4     5   6 2
            5     6   7 1
            6     7   8 2
            7     8   9 1
            8     9  10 1
            9    10   5 1
            10    9  11 2
            11    1   2 1
            12    7  12 1
            13    2   3 2
            14    1  13 1


entry: C01387
name: --- - Octane - n-Octane
formula: C8H18
kcf:
ATOM        8
            1   C1b C    -0.3586    0.2069
            2   C1b C     0.3586   -0.2069
            3   C1b C    -1.0724   -0.2069
            4   C1b C     1.0724    0.2069
            5   C1b C    -1.7862    0.2069
            6   C1b C     1.7862   -0.2069
            7   C1a C    -2.5000   -0.2069
            8   C1a C     2.5000    0.2069
BOND        7
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1


entry: C01389
name: --- - Phytol
formula: C20H40O
kcf:
ATOM        21
            1   C1c C     0.8483    0.0207
            2   C1b C     0.1379   -0.3966
            3   C1b C     1.5655   -0.3966
            4   C1a C     0.8483    0.8483
            5   C1b C    -0.5759    0.0207
            6   C1b C     2.2828    0.0207
            7   C1b C    -1.2966   -0.3966
            8   C1b C     2.9931   -0.3966
            9   C1c C    -2.0069    0.0207
            10  C2c C     3.7103    0.0207
            11  C1b C    -2.7241   -0.3966
            12  C1a C    -2.0069    0.8483
            13  C2b C     4.4207   -0.3966
            14  C1a C     3.7103    0.8483
            15  C1b C    -3.4345    0.0207
            16  C1b C     5.1379    0.0207
            17  C1b C    -4.1517   -0.3966
            18  O1a O     5.8517   -0.3966
            19  C1c C    -4.8655    0.0207
            20  C1a C    -5.5793   -0.3966
            21  C1a C    -4.8655    0.8483
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 1 #Up
            12   10  13 2
            13   10  14 1
            14   11  15 1
            15   13  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   19  20 1
            20   19  21 1


entry: C01390
name: --- - Prenol - 3-Methyl-2-buten-1-ol
formula: C5H10O
kcf:
ATOM        6
            1   C2b C    -0.1207   -0.3448
            2   C2c C     0.5966    0.0690
            3   C1b C    -0.8345    0.0690
            4   C1a C     1.3103   -0.3448
            5   C1a C     0.5966    0.8931
            6   O1a O    -1.5483   -0.3448
BOND        5
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1


entry: C01394
name: --- - Xylose
formula: C5H10O5
kcf:
ATOM        10
            1   C1y C    24.8860  -19.3937
            2   C1y C    26.1010  -18.6866
            3   C1y C    23.6708  -18.6866
            4   O1a O    24.8860  -20.7888
            5   C1y C    26.1010  -17.2915
            6   O1a O    27.3160  -19.3937
            7   C1x C    23.6708  -17.2915
            8   O1a O    22.4752  -19.3937
            9   O2x O    24.8860  -16.5907
            10  O1a O    27.3160  -16.5907
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     5   9 1
            9     5  10 1 #Down
            10    7   9 1


entry: C01397
name: --- - AACOCF3
formula: C21H31F3O
kcf:
ATOM        25
            1   C2b C    -1.7103    1.6621
            2   C1b C    -0.9897    1.2552
            3   C2b C    -2.4276    1.2448
            4   C1b C    -0.2759    1.6690
            5   C1b C    -2.4276    0.4103
            6   C1b C     0.4414    1.2586
            7   C2b C    -3.1276   -0.0069
            8   C5a C     1.1517    1.6690
            9   C2b C    -3.1276   -0.8310
            10  C1d C     1.8621    1.2897
            11  O5a O     1.1414    2.4621
            12  C1b C    -2.3931   -1.2414
            13  X   F     1.4414    0.4897
            14  X   F     2.5621    1.7069
            15  X   F     2.3897    0.5034
            16  C2b C    -1.7000   -0.8172
            17  C2b C    -0.9793   -1.2172
            18  C1b C    -0.9793   -2.0310
            19  C2b C    -0.2828   -2.4379
            20  C2b C     0.4241   -2.0103
            21  C1b C     0.4241   -1.2034
            22  C1b C     1.0862   -0.7862
            23  C1b C     1.8000   -1.1724
            24  C1b C     2.4897   -0.7379
            25  C1a C     3.2069   -1.1241
BOND        24
            1     1   2 1
            2     1   3 2
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 2
            9     8  10 1
            10    8  11 2
            11    9  12 1
            12   10  13 1
            13   10  14 1
            14   10  15 1
            15   12  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 1
            19   19  20 2
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1


entry: C01398
name: --- - Acyloin
formula: C2H2O2R2
kcf:
ATOM        6
            1   C1c C    -0.3552    0.2034
            2   C5a C     0.3586   -0.2034
            3   O1a O    -0.3552    1.0310
            4   R   R    -1.0759   -0.2034
            5   O5a O     0.3586   -1.0310
            6   R   R     1.0724    0.2034
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1


entry: C01399
name: --- - Agarose
formula: (C12H18O9)n
kcf:
ATOM        23
            1   C1y C     1.0897   -0.4345
            2   C1y C     1.5586    0.2207
            3   C1y C     1.6965   -0.2310
            4   O2a O     0.3138   -0.2276
            5   O2x O     1.5586    1.0241
            6   C1y C     2.3138   -0.0379
            7   C1x C     2.0724    0.7690
            8   O2x O     2.6103   -0.5103
            9   C1y C    -0.4586   -0.4414
            10  C1x C     3.0138    0.2172
            11  O1a O     2.3241   -1.3103
            12  C1y C    -1.0448   -0.1379
            13  O2x O    -0.9414    0.5379
            14  Z   *     4.2724   -0.1138
            15  C1y C    -2.0276   -0.5621
            16  O1a O    -0.8552   -1.0035
            17  C1y C    -1.7966   -0.1000
            18  C1y C    -2.3897    0.1552
            19  O1a O    -2.8586   -0.1690
            20  C1b C    -2.2034    0.6000
            21  O1a O    -2.6517    0.8276
            22  Z   *    -3.9621   -0.1655
            23  O1a O    -1.8035    1.2966
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     6  10 1
            10    6  11 1
            11    9  12 1
            12    9  13 1
            13   10  14 1
            14   12  15 1
            15   12  16 1
            16   13  17 1
            17   15  18 1
            18   15  19 1
            19   17  20 1
            20   18  21 1
            21   19  22 1
            22   20  23 1
            23    5   7 1
            24    8  10 1
            25   17  18 1


entry: C01401
name: --- - Alanine - 2-Aminopropionic acid - 2-Aminopropanoic acid
formula: C3H7NO2
kcf:
ATOM        6
            1   O6a O    22.7503  -15.7507
            2   C6a C    23.9627  -15.0506
            3   C1c C    25.1753  -15.7507
            4   C1a C    26.3878  -15.0506
            5   O6a O    23.9627  -13.6508
            6   N1a N    25.1753  -17.1506
BOND        5
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     2   5 2
            5     3   6 1


entry: C01402
name: --- - Anilide
formula: C7H6NOR
kcf:
ATOM        10
            1   C8y C    21.4998  -16.5137
            2   C8x C    20.2897  -17.2115
            3   C8x C    22.7164  -17.2115
            4   N1b N    21.4933  -15.1242
            5   C8x C    20.2897  -18.6201
            6   C8x C    22.7164  -18.6201
            7   C5a C    22.6971  -14.4199
            8   C8x C    21.4998  -19.3310
            9   O5a O    22.6908  -13.1003
            10  R   R    23.9073  -15.1177
BOND        10
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     7   9 2
            9     7  10 1
            10    6   8 1


entry: C01403
name: --- - Anisole - Methoxybenzene - Methyl phenyl ether - Phenol methyl ether
formula: C7H8O
kcf:
ATOM        8
            1   C8y C    22.1065  -15.8363
            2   C8x C    20.9047  -16.5268
            3   C8x C    23.3278  -16.5268
            4   O2a O    22.1002  -14.5824
            5   C8x C    20.9047  -17.9333
            6   C8x C    23.3278  -17.9333
            7   C1a C    23.3022  -13.8856
            8   C8x C    22.1065  -18.6493
BOND        8
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     6   8 1


entry: C01404
name: --- - Arg-OEt
formula: C8H18N4O2
kcf:
ATOM        14
            1   C1c C    23.8072  -16.7013
            2   C7a C    25.1197  -16.2294
            3   C1b C    22.6369  -15.9125
            4   N1a N    23.8007  -18.2324
            5   O7a O    26.2705  -17.0438
            6   O7a O    25.1197  -15.0493
            7   C1b C    21.3181  -16.3844
            8   C1b C    26.2822  -18.3887
            9   C1b C    20.4324  -15.3049
            10  C1a C    27.3619  -19.2551
            11  N1b N    19.0617  -15.5375
            12  C2c C    18.3764  -14.3027
            13  N1a N    17.0122  -14.2639
            14  N2a N    19.0434  -13.1379
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     5   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 2


entry: C01405
name: --- - Aspirin - Acetylsalicylic acid - 2-Acetoxybenzenecarboxylic acid - Acetylsalicylate
formula: C9H8O4
kcf:
ATOM        13
            1   C8y C    20.2981  -15.8105
            2   C8y C    21.5226  -16.5029
            3   C8x C    19.0928  -16.5029
            4   C6a C    20.2981  -14.6927
            5   C8x C    21.5226  -17.9133
            6   O7a O    22.7278  -15.8040
            7   C8x C    19.0928  -17.9133
            8   O6a O    21.5033  -13.9940
            9   O6a O    19.0863  -14.0004
            10  C8x C    20.2981  -18.6250
            11  C7a C    23.9396  -16.4964
            12  C1a C    25.1450  -15.7977
            13  O7a O    23.9396  -17.9642
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11   11  12 1
            12   11  13 2
            13    7  10 2


entry: C01407
name: --- - Benzene - Aromatic alkane
formula: C6H6
kcf:
ATOM        6
            1   C8x C    20.9141  -15.4681
            2   C8x C    20.9141  -16.8719
            3   C8x C    22.1137  -14.7726
            4   C8x C    22.1137  -17.5802
            5   C8x C    23.3324  -15.4681
            6   C8x C    23.3324  -16.8719
BOND        6
            1     1   2 1
            2     1   3 2
            3     2   4 2
            4     3   5 1
            5     4   6 1
            6     5   6 2


entry: C01408
name: --- - Benzoin - 2-Hydroxy-1,2-diphenylethanone - Benzoin tincture
formula: C14H12O2
kcf:
ATOM        16
            1   C8y C    29.1900  -17.8489
            2   C1c C    27.9786  -18.5511
            3   C8x C    30.3957  -18.5511
            4   C8x C    29.1843  -16.4502
            5   C5a C    26.7672  -17.8489
            6   O1a O    27.9786  -19.9498
            7   C8x C    31.6072  -17.8489
            8   C8x C    30.3957  -15.7479
            9   C8y C    25.5557  -18.5511
            10  O5a O    26.7672  -16.4502
            11  C8x C    31.6072  -16.4502
            12  C8x C    24.3385  -17.8489
            13  C8x C    25.5557  -19.9498
            14  C8x C    23.1271  -18.5511
            15  C8x C    24.3385  -20.6521
            16  C8x C    23.1271  -19.9498
BOND        17
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    7  11 2
            11    9  12 2
            12    9  13 1
            13   12  14 1
            14   13  15 2
            15   14  16 2
            16    8  11 1
            17   15  16 1


entry: C01410
name: --- - Boc-Asn - N-alpha-Boc-L-asparagine
formula: C9H16N2O5
kcf:
ATOM        16
            1   C1c C    21.4653  -15.3947
            2   N1b N    21.4653  -16.9068
            3   C1b C    20.2233  -14.7641
            4   C6a C    22.7009  -14.7704
            5   C7a C    22.6816  -17.6018
            6   C5a C    19.0844  -15.5169
            7   O6a O    23.8913  -15.5106
            8   O6a O    22.7009  -13.5462
            9   O7a O    23.8913  -16.9005
            10  O7a O    22.6816  -19.0683
            11  N1a N    19.1286  -16.9311
            12  O5a O    17.8101  -14.9055
            13  C1d C    25.1077  -17.5955
            14  C1a C    26.3174  -16.8940
            15  C1a C    25.1077  -19.0683
            16  C1a C    26.4527  -18.2455
BOND        15
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 2
            12    9  13 1
            13   13  14 1
            14   13  15 1
            15   13  16 1


entry: C01411
name: --- - Borneol
formula: C10H18O
kcf:
ATOM        11
            1   C1z C    11.0629  -10.6189
            2   C1z C    11.4714  -10.0107
            3   C1y C    10.3046  -11.0232
            4   C1x C    11.9529  -10.7732
            5   C1a C    10.8363  -10.0609
            6   C1y C    11.4714  -11.3008
            7   C1a C    11.2172   -9.4754
            8   C1a C    11.9026   -9.7296
            9   C1x C    10.7089  -11.8594
            10  O1a O     9.8279  -11.5316
            11  C1x C    12.3841  -11.5549
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     2   8 1
            8     3   9 1
            9     3  10 1
            10    4  11 1
            11    6   9 1
            12    6  11 1


entry: C01412
name: --- - Butanal - Butyraldehyde
formula: C4H8O
kcf:
ATOM        5
            1   C1b C    22.1200  -16.5172
            2   C1b C    20.9084  -15.8212
            3   C4a C    23.3316  -15.8212
            4   C1a C    19.6905  -16.5172
            5   O4a O    24.5495  -16.5172
BOND        4
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 2


entry: C01414
name: --- - Casbene
formula: C20H32
kcf:
ATOM        20
            1   C1y C    24.7572  -17.1831
            2   C1y C    24.4254  -15.8323
            3   C1z C    25.7587  -16.2050
            4   C1x C    23.5752  -17.9284
            5   C2x C    23.0337  -15.7391
            6   C1a C    27.1445  -16.5779
            7   C1a C    26.8475  -15.3315
            8   C1x C    22.5039  -17.0317
            9   C2y C    22.4689  -14.4465
            10  C2y C    21.2172  -17.5848
            11  C1x C    21.1647  -13.9226
            12  C1a C    23.4471  -13.4450
            13  C2x C    19.9128  -17.0725
            14  C1a C    21.2403  -19.1223
            15  C1x C    19.8022  -14.5164
            16  C1x C    18.8590  -17.9924
            17  C2x C    19.3655  -15.7857
            18  C1x C    17.6596  -17.2763
            19  C2y C    17.9681  -15.9079
            20  C1a C    17.0482  -14.8541
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     8  10 1
            10    9  11 1
            11    9  12 1
            12   10  13 2
            13   10  14 1
            14   11  15 1
            15   13  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 2
            19   19  20 1
            20    2   3 1
            21   18  19 1


entry: C01416
name: --- - Cocaine - l-Cocain - beta-Cocain
formula: C17H21NO4
kcf:
ATOM        22
            1   C1x C    20.1600  -15.2600
            2   C1x C    20.5100  -14.0700
            3   C1y C    21.3500  -14.9800
            4   C1y C    21.7000  -13.7900
            5   N1y N    20.4400  -12.4600
            6   C1x C    23.2400  -14.9800
            7   C1y C    22.9600  -13.7900
            8   C1y C    24.2900  -15.5400
            9   O7a O    25.3400  -16.3800
            10  C7a C    26.5300  -16.3800
            11  C8y C    27.1600  -15.3300
            12  O7a O    27.1600  -17.5700
            13  C1a C    19.6700  -11.2700
            14  C8x C    28.5600  -15.3300
            15  C8x C    29.2600  -14.0700
            16  C8x C    28.5600  -12.8800
            17  C8x C    27.1600  -12.8800
            18  C8x C    26.4600  -14.1400
            19  C7a C    23.5900  -12.5300
            20  O7a O    24.9900  -12.5300
            21  O7a O    22.8200  -11.3400
            22  C1a C    25.6900  -11.2700
BOND        24
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12    4   5 1
            13    7   8 1
            14    5  13 1
            15   11  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   11  18 1
            21    7  19 1 #Up
            22   19  20 1
            23   19  21 2
            24   20  22 1


entry: C01417
name: --- - Cyanate - Cyanic acid
formula: CHNO
kcf:
ATOM        3
            1   C3b C     0.0000    0.0000
            2   N3a N    -0.6483   -0.3759
            3   O1a O     0.6483    0.3759
BOND        2
            1     1   2 3
            2     1   3 1


entry: C01418
name: --- - Cycasin
formula: C8H16N2O7
kcf:
ATOM        17
            1   C1y C    -0.2172    0.3172
            2   O2x O    -0.9034    0.7103
            3   C1y C    -0.2172   -0.4655
            4   O2a O     0.4690    0.7103
            5   C1y C    -1.5931    0.3172
            6   C1y C    -0.9034   -0.8690
            7   O1a O     0.4690   -0.8690
            8   C1b C     1.2586    0.7138
            9   C1y C    -1.5931   -0.4655
            10  C1b C    -2.2655    0.7103
            11  O1a O    -0.9034   -1.6586
            12  N2b N     1.9655    0.3724
            13  O1a O    -2.2655   -0.8690
            14  O1a O    -2.8724    0.2034
            15  N2b N     2.7586    0.4000 #+
            16  C1a C     3.3276    1.2552
            17  O0  O     3.4828   -0.5241 #-
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    9  13 1 #Down
            13   10  14 1
            14   12  15 2
            15   15  16 1
            16   15  17 1
            17    6   9 1


entry: C01419
name: --- - Cys-Gly - L-Cysteinylglycine
formula: C5H10N2O3S
kcf:
ATOM        11
            1   C5a C    26.3073  -24.5106
            2   N1b N    27.8593  -25.3146
            3   C1c C    25.0197  -24.9629
            4   O5a O    26.3073  -23.3762
            5   C1b C    29.0275  -24.4981
            6   C1b C    23.8956  -24.2030
            7   N1a N    25.0762  -26.5157
            8   C6a C    30.1139  -25.2769
            9   S1a S    22.8215  -24.9942
            10  O6a O    30.1139  -26.7856
            11  O6a O    31.1369  -24.5804
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Up
            7     5   8 1
            8     6   9 1
            9     8  10 1
            10    8  11 2


entry: C01420
name: --- - Cystine - Dicysteine - alpha-Diamino-beta-dithiolactic acid
formula: C6H12N2O4S2
kcf:
ATOM        14
            1   C1c C    27.5310  -14.7000
            2   C1b C    26.3185  -15.3996
            3   C6a C    28.7435  -15.3996
            4   N1a N    27.5310  -13.3010
            5   S3a S    25.1059  -14.7000
            6   O6a O    29.9560  -14.7000
            7   O6a O    28.7435  -16.7987
            8   S3a S    23.8992  -15.3996
            9   C1b C    22.6810  -14.7000
            10  C1c C    21.4685  -15.3996
            11  C6a C    20.2560  -14.7000
            12  N1a N    21.4685  -16.7987
            13  O6a O    19.0377  -15.3996
            14  O6a O    20.2560  -13.3010
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 2


entry: C01421
name: --- - Daphnin
formula: C15H16O9
kcf:
ATOM        24
            1   C8y C    25.5103  -15.2287
            2   C8y C    25.5103  -16.5881
            3   C8y C    24.3364  -14.5551
            4   O7x O    26.6907  -14.5367
            5   C8x C    24.3364  -17.2741
            6   C8x C    26.6968  -17.2741
            7   C8y C    23.1684  -15.2287
            8   O1a O    24.3301  -13.3544
            9   C8y C    27.8769  -15.2225
            10  C8x C    23.1684  -16.5881
            11  C8x C    27.8893  -16.5944
            12  O2a O    22.0068  -14.5614
            13  O7x O    28.8987  -14.5428
            14  C1y C    19.7452  -15.8219
            15  O2x O    18.5711  -15.1485
            16  C1y C    19.7452  -17.1628
            17  C1y C    17.4032  -15.8219
            18  C1y C    18.5711  -17.8425
            19  O1a O    20.9069  -17.8425
            20  C1y C    17.4032  -17.1628
            21  C1b C    16.2539  -15.1485
            22  O1a O    18.5711  -19.1834
            23  O1a O    16.2539  -17.8425
            24  O1a O    15.2221  -16.0197
BOND        26
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1
            12    9  13 2
            13   14  12 1 #Up
            14   14  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   16  19 1 #Down
            19   17  20 1
            20   17  21 1 #Up
            21   18  22 1 #Up
            22   20  23 1 #Down
            23   21  24 1
            24    7  10 1
            25    9  11 1
            26   18  20 1


entry: C01424
formula: C7H6O5
name:
--- 
- Gallate
- Gallic acid
- 3,4,5-Trihydroxybenzoic acid
- 3,4,5-Trihydroxybenzoate
- Pyrogallol-5-carboxylic acid

kcf:
ATOM        12
            1   C8y C    22.1200  -15.1127
            2   C8x C    20.9090  -15.8112
            3   C8x C    23.3375  -15.8112
            4   C6a C    22.1137  -13.9323
            5   C8y C    20.9090  -17.2208
            6   C8y C    23.3375  -17.2208
            7   O6a O    23.3182  -13.2338
            8   O6a O    20.9025  -13.2401
            9   C8y C    22.1200  -17.9322
            10  O1a O    19.6978  -17.9128
            11  O1a O    24.5485  -17.9128
            12  O1a O    22.1137  -19.3290
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    6  11 1
            11    9  12 1
            12    6   9 1


entry: C01425
name: --- - Glu-Glu
formula: C10H16N2O7
kcf:
ATOM        19
            1   C1c C    23.5361  -16.8843
            2   N1b N    22.0141  -15.8433
            3   C1b C    23.5827  -18.2734
            4   C6a C    24.8552  -16.0156
            5   C5a C    20.8009  -16.8843
            6   C1b C    24.7062  -18.5319
            7   O6a O    26.2083  -16.8251
            8   O6a O    24.8713  -14.7487
            9   C1c C    19.7420  -15.9583
            10  O5a O    20.7578  -18.3183
            11  C6a C    24.6829  -19.6859
            12  C1b C    19.6737  -14.4470
            13  N1a N    18.6938  -16.8808
            14  O6a O    23.7478  -20.7215
            15  O6a O    25.8154  -20.7018
            16  C1b C    18.5861  -14.1025
            17  C6a C    18.6095  -12.9018
            18  O6a O    17.5686  -12.0511
            19  O6a O    19.6576  -12.0045
BOND        18
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    9  12 1 #Up
            12    9  13 1
            13   11  14 1
            14   11  15 2
            15   12  16 1
            16   16  17 1
            17   17  18 1
            18   17  19 2


entry: C01432
name: --- - Lactate - Lactic acid - 2-Hydroxypropanoic acid - 2-Hydroxypropionic acid
formula: C3H6O3
kcf:
ATOM        6
            1   C1c C    21.5154  -16.5174
            2   C6a C    22.7246  -15.8226
            3   C1a C    21.5154  -18.1297
            4   O1a O    20.2994  -15.8226
            5   O6a O    23.9406  -16.5174
            6   O6a O    22.7246  -14.5603
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2


entry: C01433
name: --- - Loganin
formula: C17H26O10
kcf:
ATOM        27
            1   C1y C     0.2966    0.7276
            2   C1y C     0.2966    1.4862
            3   C1y C     0.9448    0.3414
            4   C1y C    -0.4276    0.4931
            5   C2y C     0.9448    1.8586
            6   C1x C    -0.4241    1.7138
            7   O2a O     0.9345   -0.7931
            8   O2x O     1.6035    0.7276
            9   C1y C    -0.8655    1.1103
            10  C1a C    -0.6621   -0.2172
            11  C2x C     1.6035    1.4862
            12  C7a C     0.9414    2.6103
            13  C1y C     0.2414   -1.3724
            14  O1a O    -1.6172    1.1138
            15  O7a O     1.5931    2.9828
            16  O7a O     0.2897    2.9793
            17  O2x O    -0.4138   -1.0000
            18  C1y C     0.2414   -2.1241
            19  C1a C     2.2414    2.6103
            20  C1y C    -1.0621   -1.3759
            21  C1y C    -0.4138   -2.5000
            22  O1a O     0.8931   -2.5000
            23  C1y C    -1.0621   -2.1241
            24  C1b C    -1.7069   -1.0000
            25  O1a O    -0.4138   -3.2483
            26  O1a O    -1.7069   -2.5000
            27  O1a O    -2.2793   -1.4828
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1 #Up
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Up
            10    5  11 2
            11    5  12 1
            12   13   7 1 #Up
            13    9  14 1 #Up
            14   12  15 1
            15   12  16 2
            16   13  17 1
            17   13  18 1
            18   15  19 1
            19   17  20 1
            20   18  21 1
            21   18  22 1 #Down
            22   20  23 1
            23   20  24 1 #Up
            24   21  25 1 #Up
            25   23  26 1 #Down
            26   24  27 1
            27    6   9 1
            28    8  11 1
            29   21  23 1


entry: C01437
name: --- - Met-Xaa
formula: C7H13N2O3SR
kcf:
ATOM        14
            1   C5a C    22.5276  -15.7887
            2   N1b N    24.2403  -16.6388
            3   C1c C    21.2207  -16.2455
            4   O5a O    22.5276  -14.4248
            5   C1c C    25.3822  -15.9157
            6   C1b C    20.0725  -15.4716
            7   N1a N    21.2968  -17.7622
            8   C6a C    26.4796  -16.7783
            9   R   R    25.4076  -14.8637
            10  C1b C    18.7656  -15.9473
            11  O6a O    26.5050  -18.4166
            12  O6a O    27.6406  -16.0297
            13  S2a S    17.8903  -14.8689
            14  C1a C    16.5834  -15.3319
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     5   2 1 #Up
            5     3   6 1
            6     3   7 1 #Up
            7     5   8 1
            8     5   9 1
            9     6  10 1
            10    8  11 1
            11    8  12 2
            12   10  13 1
            13   13  14 1


entry: C01441
name: --- - Neamine - Neomycin A
formula: C12H26N4O6
comment: Component of Neomycin [CPD:C00384]
kcf:
ATOM        22
            1   O1a O    24.0800  -16.2400
            2   O1a O    24.1500  -19.0400
            3   C1y C    25.3400  -18.3400
            4   C1y C    26.5300  -19.0400
            5   C1x C    27.7200  -18.3400
            6   C1y C    27.7200  -16.9400
            7   C1y C    26.5300  -16.2400
            8   C1y C    25.3400  -16.9400
            9   N1a N    26.5300  -20.4400
            10  N1a N    28.9100  -16.2400
            11  O2a O    26.5300  -14.8400
            12  C1y C    27.7200  -14.1400
            13  O2x O    28.9100  -14.8400
            14  C1y C    30.1000  -14.1400
            15  C1y C    30.1000  -12.7400
            16  C1y C    28.9100  -12.0400
            17  C1y C    27.7200  -12.7400
            18  C1b C    31.3600  -14.7700
            19  N1a N    31.3600  -16.1700
            20  N1a N    26.4600  -12.0400
            21  O1a O    28.9100  -10.6400
            22  O1a O    31.3600  -11.9700
BOND        23
            1    13  14 1
            2    14  15 1
            3    15  16 1
            4    16  17 1
            5    17  12 1
            6    14  18 1 #Up
            7     3   2 1 #Down
            8    18  19 1
            9    17  20 1 #Down
            10   16  21 1 #Up
            11   15  22 1 #Down
            12    3   4 1
            13    4   5 1
            14    5   6 1
            15    6   7 1
            16    7   8 1
            17    8   3 1
            18    4   9 1 #Up
            19    6  10 1 #Up
            20    7  11 1 #Down
            21    8   1 1 #Up
            22   12  11 1 #Down
            23   12  13 1


entry: C01443
name: --- - Ouabain - G-Strophanthin
formula: C29H44O12
kcf:
ATOM        41
            1   C1x C    29.1900  -17.1500
            2   C1y C    29.1900  -18.5500
            3   C1x C    30.3800  -19.2500
            4   C1z C    31.6400  -18.5500
            5   C1z C    31.6400  -17.1500
            6   C1y C    30.3800  -16.4500
            7   C1x C    32.8300  -19.2500
            8   C1x C    34.0200  -18.5500
            9   C1y C    34.0200  -17.1500
            10  C1y C    32.8300  -16.4500
            11  C1z C    35.2800  -16.4500
            12  C1z C    35.2800  -15.0500
            13  C1x C    34.0200  -14.3500
            14  C1y C    32.8300  -15.0500
            15  C1x C    36.6100  -16.8700
            16  C1x C    37.3800  -15.7500
            17  C1y C    36.6100  -14.6300
            18  O2a O    28.0000  -19.2500
            19  O1a O    31.6400  -19.9500
            20  O1a O    30.3800  -15.0500
            21  O1a O    35.2800  -17.8500
            22  C1a C    35.2800  -13.6500
            23  O1a O    31.6400  -14.3500
            24  C1b C    31.6400  -15.5400
            25  C1y C    26.8100  -18.5500
            26  O2x O    26.8100  -17.1500
            27  C1y C    25.5500  -16.4500
            28  C1y C    24.3600  -17.1500
            29  C1y C    24.3600  -18.5500
            30  C1y C    25.5500  -19.2500
            31  O1a O    23.1700  -16.4500
            32  O1a O    23.1700  -19.2500
            33  O1a O    25.5500  -20.6500
            34  C1a C    25.5500  -15.0500
            35  O1a O    30.4500  -13.8600
            36  C2y C    37.0300  -13.3000
            37  C2x C    38.3600  -12.8800
            38  C7x C    38.3600  -11.4100
            39  O7x O    37.0300  -10.9900
            40  C1x C    36.1900  -12.1800
            41  O7x O    39.4800  -10.6400
BOND        46
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 1 #Up
            22    4  19 1 #Up
            23    6  20 1 #Up
            24   11  21 1 #Up
            25   12  22 1 #Up
            26   14  23 1 #Down
            27    5  24 1 #Up
            28   25  18 1 #Up
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   25  30 1
            35   28  31 1 #Up
            36   29  32 1 #Down
            37   30  33 1 #Down
            38   27  34 1 #Down
            39   24  35 1
            40   17  36 1 #Up
            41   36  37 2
            42   37  38 1
            43   38  39 1
            44   39  40 1
            45   36  40 1
            46   38  41 2


entry: C01444
name: --- - Oxamate - Oxamic acid - Oxalic monoamide
formula: C2H3NO3
kcf:
ATOM        6
            1   C5a C    22.7246  -15.8226
            2   C6a C    21.5154  -16.5174
            3   N1a N    23.9406  -16.5174
            4   O5a O    22.7246  -14.5603
            5   O6a O    21.5154  -18.1297
            6   O6a O    20.2994  -15.8226
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2


entry: C01445
name: --- - Poly(G)
formula: C20H25N10O12P(C10H12N5O7P)n
kcf:
ATOM        66
            1   N4y N     2.1448    1.3448
            2   C1y C     0.8207   -0.8552
            3   C8y C     1.4379    1.5724
            4   C8x C     2.5828    1.9379
            5   C1y C     0.5966   -1.5517
            6   O2x O     0.2069   -0.4172
            7   C8y C     1.4379    2.3207
            8   N5x N     0.7931    1.1931
            9   N5x N     2.1483    2.5483
            10  C1y C    -0.1483   -1.5517
            11  O1a O     1.0310   -2.1448
            12  C1y C    -0.3828   -0.8483
            13  C8y C     0.7931    2.6862
            14  C8y C     0.1517    1.5724
            15  O2b O    -0.5862   -2.2862
            16  C1b C    -1.1172   -0.6069
            17  N4x N     0.1517    2.3207
            18  O5x O     0.7862    3.4276
            19  N1a N    -0.4897    1.2069
            20  P1b P    -0.5862   -3.0897
            21  O2b O    -2.0345   -0.9828
            22  O2b O     0.6655   -3.0897
            23  O1c O    -1.3000   -3.0759
            24  O3b O    -0.5690   -3.7448
            25  P1b P    -3.3586   -0.9828
            26  C1b C     1.2621   -3.0793
            27  O2b O    -3.3552    0.0793
            28  O1c O    -4.0966   -0.9828
            29  O3b O    -3.3621   -1.6724
            30  C1y C     1.9621   -3.3034
            31  C1y C    -2.9276    0.6759
            32  O2x O     2.5552   -2.8724
            33  C1y C     2.2000   -4.0034
            34  C1y C    -2.1828    0.6759
            35  C1y C    -3.1621    1.3828
            36  C1y C     3.1655   -3.3138
            37  C1y C     2.9379   -4.0034
            38  O1a O     1.7724   -4.6069
            39  C1y C    -1.9586    1.3724
            40  O1a O    -0.8586    0.0828
            41  O2x O    -2.5690    1.8103
            42  C1b C    -3.8690    1.6069
            43  N4y N     5.0690   -1.3690
            44  O1a O     3.3793   -4.6000
            45  N4y N    -1.6828    3.1931
            46  O1a O    -4.5069    1.2414
            47  C8y C     4.3552   -1.1414
            48  C8x C     5.5035   -0.7690
            49  C8y C    -2.3897    3.4241
            50  C8x C    -1.2379    3.7655
            51  C8y C     4.3552   -0.3966
            52  N5x N     3.7103   -1.5172
            53  N5x N     5.0690   -0.1655
            54  C8y C    -2.3897    4.1621
            55  N5x N    -3.0414    3.0448
            56  N5x N    -1.6828    4.3931
            57  C8y C     3.7103   -0.0241
            58  C8y C     3.0690   -1.1414
            59  C8y C    -3.0414    4.5345
            60  C8y C    -3.6759    3.4241
            61  N4x N     3.0690   -0.3966
            62  O5x O     3.7103    0.7103
            63  N1a N     2.4276   -1.5103
            64  N4x N    -3.6759    4.1621
            65  O5x O    -3.0414    5.2759
            66  N1a N    -4.3207    3.0586
BOND        74
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 1
            17   13  18 2
            18   14  19 1
            19   15  20 1
            20   16  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   22  26 1
            26   25  27 1
            27   25  28 1
            28   25  29 2
            29   30  26 1 #Up
            30   31  27 1 #Down
            31   30  32 1
            32   30  33 1
            33   31  34 1
            34   31  35 1
            35   32  36 1
            36   33  37 1
            37   33  38 1 #Down
            38   34  39 1
            39   34  40 1 #Down
            40   35  41 1
            41   35  42 1 #Up
            42   36  43 1 #Up
            43   37  44 1 #Down
            44   39  45 1 #Up
            45   42  46 1
            46   43  47 1
            47   43  48 1
            48   45  49 1
            49   45  50 1
            50   47  51 2
            51   47  52 1
            52   48  53 2
            53   49  54 2
            54   49  55 1
            55   50  56 2
            56   51  57 1
            57   52  58 2
            58   54  59 1
            59   55  60 2
            60   57  61 1
            61   57  62 2
            62   58  63 1
            63   59  64 1
            64   59  65 2
            65   60  66 1
            66    7   9 1
            67   10  12 1
            68   14  17 1
            69   36  37 1
            70   39  41 1
            71   51  53 1
            72   54  56 1
            73   58  61 1
            74   60  64 1


entry: C01446
name: --- - Pro-Xaa
formula: C7H11N2O3R
kcf:
ATOM        13
            1   C1y C    20.3966  -16.6648
            2   C5a C    21.5469  -15.9907
            3   C1x C    19.1597  -16.1329
            4   N1x N    20.2915  -18.0066
            5   N1b N    23.4701  -16.7019
            6   O5a O    21.5469  -14.6054
            7   C1x C    18.3064  -17.1099
            8   C1x C    18.9743  -18.2973
            9   C1c C    24.7069  -16.2380
            10  C6a C    24.7255  -14.8775
            11  R   R    25.8139  -17.0420
            12  O6a O    23.5752  -14.1169
            13  O6a O    25.9438  -14.4198
BOND        13
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     9   5 1 #Down
            9     9  10 1
            10    9  11 1
            11   10  12 1
            12   10  13 2
            13    7   8 1


entry: C01448
name: --- - Questin
formula: C16H12O5
kcf:
ATOM        21
            1   C8y C    23.3663  -15.8395
            2   C8y C    23.3726  -17.2509
            3   C5x C    22.1456  -15.1338
            4   C8y C    24.5869  -15.1083
            5   C5x C    22.1519  -17.9438
            6   C8x C    24.6123  -17.9502
            7   C8y C    20.9314  -15.8458
            8   O5x O    22.1394  -13.9641
            9   C8x C    25.8203  -15.8141
            10  O2a O    24.5679  -13.9387
            11  C8y C    20.9314  -17.2445
            12  O5x O    22.1519  -19.3299
            13  C8y C    25.8458  -17.2382
            14  C8y C    19.7171  -15.1528
            15  C1a C    25.7567  -13.2331
            16  C8x C    19.7171  -17.9502
            17  O1a O    26.9773  -17.9248
            18  C8x C    18.5218  -15.8458
            19  O1a O    19.7171  -13.9133
            20  C8y C    18.5218  -17.2445
            21  C1a C    17.4603  -17.8610
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 1
            13    7  14 1
            14   10  15 1
            15   11  16 1
            16   13  17 1
            17   14  18 2
            18   14  19 1
            19   16  20 2
            20   20  21 1
            21    7  11 2
            22    9  13 2
            23   18  20 1


entry: C01449
name: --- - Queuine
formula: C12H15N5O3
kcf:
ATOM        20
            1   C8y C    19.8330  -16.9830
            2   C8y C    19.8330  -18.3830
            3   C8y C    21.1631  -16.5502
            4   C8y C    18.6176  -16.2892
            5   N4x N    21.0866  -18.8031
            6   N5x N    18.6176  -19.0893
            7   C8x C    21.9713  -17.6893
            8   C1b C    21.5248  -15.3101
            9   N4x N    17.4146  -16.9830
            10  O5x O    18.6111  -15.2625
            11  C8y C    17.4146  -18.3830
            12  N1b N    22.8961  -14.7884
            13  N1a N    16.1482  -19.0893
            14  C1y C    24.4500  -15.5914
            15  C1y C    25.5636  -14.7895
            16  C2x C    24.8700  -16.9150
            17  C1y C    26.6901  -15.5914
            18  O1a O    25.5573  -13.4022
            19  C2x C    26.2636  -16.9150
            20  O1a O    28.0010  -15.1585
BOND        22
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    6  11 2
            11    8  12 1
            12   11  13 1
            13   14  12 1 #Down
            14   14  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 1 #Up
            18   16  19 2
            19   17  20 1 #Up
            20    5   7 1
            21    9  11 1
            22   17  19 1


entry: C01450
name: --- - R-CO-R'
formula: COR2
kcf:
ATOM        4
            1   C5a C     0.0000    0.0000
            2   O5a O     0.0000    0.8276
            3   R   R     0.7138   -0.4138
            4   R   R    -0.7138   -0.4138
BOND        3
            1     1   2 2
            2     1   3 1
            3     1   4 1


entry: C01451
name: --- - Salicin - Salicoside
formula: C13H18O7
kcf:
ATOM        20
            1   C1y C    -0.3552    0.2862
            2   O2a O     0.3586    0.7034
            3   O2x O    -1.0724    0.7034
            4   C1y C    -0.3552   -0.5414
            5   C8y C     1.0759    0.2931
            6   C1y C    -1.7931    0.2862
            7   C1y C    -1.0724   -0.9552
            8   O1a O     0.3586   -0.9552
            9   C8y C     1.7931    0.7069
            10  C8x C     1.0759   -0.5310
            11  C1y C    -1.7931   -0.5414
            12  C1b C    -2.5103    0.7034
            13  O1a O    -1.0724   -1.7862
            14  C8x C     2.5035    0.2931
            15  C1b C     1.7931    1.5310
            16  C8x C     1.7931   -0.9414
            17  O1a O    -2.5103   -0.9552
            18  O1a O    -3.2310    0.2862
            19  C8x C     2.5035   -0.5310
            20  O1a O     2.5103    1.9448
BOND        21
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 1 #Up
            12    7  13 1 #Up
            13    9  14 2
            14    9  15 1
            15   10  16 1
            16   11  17 1 #Down
            17   12  18 1
            18   14  19 1
            19   15  20 1
            20    7  11 1
            21   16  19 2


entry: C01452
name: --- - Sorbose - xylo-Hexulose
formula: C6H12O6
kcf:
ATOM        12
            1   C1c C    22.1289  -16.8187
            2   C1c C    22.1289  -15.5213
            3   C1c C    22.1289  -18.2267
            4   O1a O    23.5368  -16.8187
            5   C5a C    22.1289  -14.1133
            6   O1a O    20.7145  -15.5213
            7   C1b C    22.1289  -19.6410
            8   O1a O    20.7145  -18.2267
            9   C1b C    22.1289  -12.6990
            10  O5a O    23.5368  -14.1133
            11  O1a O    23.3487  -20.3417
            12  O1a O    23.3487  -11.9983
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     5   9 1
            9     5  10 2
            10    7  11 1
            11    9  12 1


entry: C01453
name: --- - Tacrine
formula: C13H14N2
kcf:
ATOM        15
            1   C8y C    20.8984  -17.5463
            2   C8y C    20.8984  -16.1535
            3   N5x N    22.1138  -18.2425
            4   C8x C    19.6894  -18.2488
            5   C8y C    22.1073  -15.4446
            6   C8x C    19.6894  -15.4637
            7   C8y C    23.3290  -17.5525
            8   C8x C    18.4993  -17.5463
            9   C8y C    23.3227  -16.1473
            10  N1a N    22.1011  -14.0712
            11  C8x C    18.4993  -16.1535
            12  C1x C    24.5633  -18.2488
            13  C1x C    24.5379  -15.4193
            14  C1x C    25.7913  -17.5398
            15  C1x C    25.7660  -16.1220
BOND        17
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    9  13 1
            13   12  14 1
            14   13  15 1
            15    7   9 1
            16    8  11 1
            17   14  15 1


entry: C01454
formula: C8H8O2
name:
--- 
- Toluate
- p-Toluate
- p-Toluic acid
- 4-Methylbenzoic acid
- Toluenecarboxylic acid
- Crithminic acid

kcf:
ATOM        10
            1   C8y C    -0.3586    0.2069
            2   C6a C    -1.0793    0.6138
            3   C8x C    -0.3552   -0.6241
            4   C8x C     0.3517    0.6207
            5   O6a O    -1.7966    0.1966
            6   O6a O    -1.0828    1.4448
            7   C8x C     0.3621   -1.0379
            8   C8x C     1.0724    0.2138
            9   C8y C     1.0793   -0.6138
            10  C1a C     1.8035   -1.0207
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     7   9 1
            9     9  10 1
            10    8   9 2


entry: C01455
name: --- - Toluene - Methylbenzene - Toluol
formula: C7H8
kcf:
ATOM        7
            1   C8y C    -0.0034    0.5414
            2   C8x C    -0.6517    0.1655
            3   C8x C     0.6552    0.1655
            4   C1a C    -0.0034    1.2897
            5   C8x C    -0.6517   -0.5931
            6   C8x C     0.6552   -0.5931
            7   C8x C    -0.0034   -0.9759
BOND        7
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     5   7 2
            7     6   7 1


entry: C01456
name: --- - Tropate - Tropic acid - alpha-(Hydroxymethyl)phenylacetic acid
formula: C9H10O3
kcf:
ATOM        12
            1   C8y C    21.5624  -16.5477
            2   C1c C    21.5818  -15.1396
            3   C8x C    20.3163  -17.2422
            4   C8x C    22.7824  -17.2682
            5   C6a C    22.8083  -14.4451
            6   C1b C    20.3682  -14.4191
            7   C8x C    20.2903  -18.6570
            8   C8x C    22.7953  -18.6570
            9   O6a O    22.8279  -13.1767
            10  O6a O    24.0221  -15.1654
            11  O1a O    20.3812  -13.2250
            12  C8x C    21.5105  -19.3968
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    8  12 2


entry: C01457
name: --- - Tylosin
formula: C46H77NO17
kcf:
ATOM        64
            1   C1y C    25.2324  -20.4332
            2   C1y C    26.3894  -21.1065
            3   O2a O    24.0878  -21.1065
            4   C1y C    25.2324  -19.1049
            5   C1y C    27.5523  -20.4332
            6   N1c N    26.3894  -22.4348
            7   C1y C    22.9370  -21.7675
            8   O2x O    26.3894  -18.4438
            9   C1a C    24.0940  -18.4438
            10  C1y C    27.5523  -19.1049
            11  O1a O    28.7030  -21.1065
            12  C1a C    27.5400  -23.1020
            13  C1a C    25.2386  -23.1020
            14  C1x C    22.9370  -23.0958
            15  O2x O    21.7742  -21.1065
            16  O2a O    29.2356  -16.7553
            17  C1z C    21.7742  -23.7691
            18  C1y C    20.6172  -21.7675
            19  C1y C    26.9585  -14.6497
            20  C1y C    20.6172  -23.0958
            21  C1a C    20.8744  -25.0424
            22  O1a O    22.7045  -25.2076
            23  C1a C    19.4786  -21.1065
            24  C1y C    26.9525  -13.2846
            25  C1y C    25.7834  -15.3414
            26  O1a O    19.4786  -23.7691
            27  C1x C    25.7649  -12.6175
            28  C1b C    28.0970  -12.6113
            29  C1y C    25.7894  -16.7063
            30  C1a C    24.6266  -14.6864
            31  C1y C    25.7649  -11.2708
            32  C4a C    29.2538  -13.2663
            33  C1x C    24.6021  -17.3918
            34  O1a O    26.9464  -17.3735
            35  C5x C    24.5958  -10.6097
            36  C1a C    26.9157  -10.6037
            37  O4a O    30.4046  -12.5930
            38  C7x C    23.3961  -16.7247
            39  C2x C    23.4451  -11.2708
            40  O5x O    24.5958   -9.2754
            41  O7x O    22.1842  -17.3858
            42  O7x O    23.3961  -15.3964
            43  C2x C    23.4451  -12.6175
            44  C1y C    20.9967  -16.6695
            45  C2y C    22.2700  -13.2846
            46  C1y C    20.9784  -15.2617
            47  C1b C    19.8276  -17.3061
            48  C2x C    22.2515  -14.6312
            49  C1a C    21.1252  -12.6053
            50  C1b C    19.9071  -14.5946
            51  C1a C    19.7909  -18.6406
            52  O2a O    18.7258  -15.2312
            53  C1y C    17.5750  -14.5639
            54  C1y C    17.5750  -13.2356
            55  O2x O    16.4122  -15.2312
            56  C1y C    16.4122  -12.5623
            57  O2a O    18.7258  -12.5623
            58  C1y C    15.2552  -14.5639
            59  C1y C    15.2552  -13.2356
            60  O2a O    16.4122  -11.2342
            61  C1a C    18.7443  -10.9525
            62  C1a C    14.1168  -15.2250
            63  O1a O    14.1168  -12.5623
            64  C1a C    15.2614  -10.5670
BOND        67
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15   10  16 1 #Up
            16   14  17 1
            17   15  18 1
            18   19  16 1 #Down
            19   17  20 1
            20   17  21 1 #Down
            21   17  22 1 #Up
            22   18  23 1 #Down
            23   19  24 1
            24   19  25 1
            25   20  26 1 #Up
            26   24  27 1
            27   24  28 1 #Down
            28   25  29 1
            29   25  30 1 #Down
            30   27  31 1
            31   28  32 1
            32   29  33 1
            33   29  34 1 #Down
            34   31  35 1
            35   31  36 1 #Down
            36   32  37 2
            37   33  38 1
            38   35  39 1
            39   35  40 2
            40   38  41 1
            41   38  42 2
            42   39  43 2
            43   41  44 1
            44   43  45 1
            45   44  46 1
            46   44  47 1 #Down
            47   45  48 2
            48   45  49 1
            49   46  50 1 #Up
            50   47  51 1
            51   50  52 1
            52   53  52 1 #Down
            53   53  54 1
            54   53  55 1
            55   54  56 1
            56   54  57 1 #Up
            57   55  58 1
            58   56  59 1
            59   56  60 1 #Up
            60   57  61 1
            61   58  62 1 #Down
            62   59  63 1 #Up
            63   60  64 1
            64    8  10 1
            65   18  20 1
            66   46  48 1
            67   58  59 1


entry: C01458
name: --- - Tyr-OEt
formula: C11H15NO3
kcf:
ATOM        15
            1   C8y C    20.9519  -15.6506
            2   C1b C    22.1587  -14.9473
            3   C8x C    20.9519  -17.0577
            4   C8x C    19.7320  -14.9473
            5   C1c C    23.2366  -15.8702
            6   C8x C    19.7320  -17.7676
            7   C8x C    18.5252  -15.6506
            8   C7a C    24.5597  -15.3991
            9   N1a N    23.2366  -17.3222
            10  C8y C    18.5252  -17.0512
            11  O7a O    25.6954  -16.2250
            12  O7a O    24.5522  -14.1977
            13  O1a O    17.3054  -17.7676
            14  C1b C    25.7407  -17.6256
            15  C1a C    26.9799  -18.2904
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 1 #Up
            9     6  10 1
            10    8  11 1
            11    8  12 2
            12   10  13 1
            13   11  14 1
            14   14  15 1
            15    7  10 2


entry: C01460
name: --- - Vitexin - Apigenin 8-C-glucoside
formula: C21H20O10
kcf:
ATOM        31
            1   C1y C    30.4078   -9.7250
            2   C1y C    29.6925   -9.3139
            3   C1y C    29.6914   -8.4889
            4   C1y C    30.4054   -8.0755
            5   C1y C    31.1204   -8.4871
            6   O2x O    31.1214   -9.3121
            7   C1b C    31.8343   -8.0737
            8   O1a O    31.8333   -7.2487
            9   O1a O    30.4043   -7.2505
            10  O1a O    28.9764   -8.0773
            11  O1a O    28.9787   -9.7276
            12  C8y C    30.4125  -10.5500
            13  C8y C    29.6958  -10.9625
            14  C8x C    29.6958  -11.7875
            15  C8y C    30.4120  -12.2000
            16  C8y C    31.1240  -10.9625
            17  C8y C    31.1205  -11.7875
            18  C8y C    31.8332  -12.2030
            19  C8x C    32.5494  -11.7936
            20  C8y C    32.5530  -10.9686
            21  O2x O    31.8403  -10.5531
            22  C8y C    33.2692  -10.5592
            23  C8x C    33.9797  -10.9766
            24  C8x C    34.6959  -10.5672
            25  C8y C    34.6995   -9.7422
            26  C8x C    33.9868   -9.3267
            27  C8x C    33.2705   -9.7361
            28  O5x O    31.8297  -13.0280
            29  O1a O    30.4140  -13.0250
            30  O1a O    28.9816  -10.5496
            31  O1a O    35.4157   -9.3328
BOND        34
            1    16  12 2
            2    12  13 1
            3     5   7 1 #Up
            4     7   8 1
            5     1   2 1
            6     4   9 1 #Down
            7     2   3 1
            8    16  17 1
            9    17  18 1
            10   18  19 1
            11   19  20 2
            12   20  21 1
            13   21  16 1
            14    3  10 1 #Up
            15   20  22 1
            16    3   4 1
            17    2  11 1 #Down
            18    4   5 1
            19    5   6 1
            20    6   1 1
            21   22  23 2
            22   23  24 1
            23   24  25 2
            24   25  26 1
            25   26  27 2
            26   27  22 1
            27    1  12 1 #Up
            28   18  28 2
            29   13  14 2
            30   15  29 1
            31   14  15 1
            32   13  30 1
            33   15  17 2
            34   25  31 1


entry: C01461
name: --- - Xaa-Arg
formula: C8H16N5O3R
kcf:
ATOM        17
            1   C1c C    24.3930  -15.5685
            2   N1b N    24.4625  -17.2061
            3   C1b C    23.2954  -14.8348
            4   C6a C    25.6241  -15.1320
            5   C5a C    23.2528  -18.0612
            6   C1b C    22.0521  -15.2774
            7   O6a O    26.7036  -15.8900
            8   O6a O    25.6241  -13.9681
            9   C1c C    23.2711  -19.3711
            10  O5a O    22.2312  -17.2368
            11  C1b C    21.2211  -14.2647
            12  N1a N    24.6025  -20.1595
            13  R   R    22.1221  -20.1291
            14  N1b N    19.6114  -14.4951
            15  C2c C    18.8985  -13.3368
            16  N1a N    17.6249  -13.3704
            17  N2a N    19.5899  -12.3124
BOND        16
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    9  12 1 #Up
            12    9  13 1
            13   11  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 2


entry: C01462
name: --- - Xaa-His
formula: C8H11N4O3R
kcf:
ATOM        16
            1   C1c C    15.6742  -14.3717
            2   N1b N    15.7612  -15.3603
            3   C1b C    14.9919  -13.9674
            4   C6a C    16.4160  -14.1102
            5   C5a C    14.9919  -15.8723
            6   C8y C    14.9954  -13.1878
            7   O6a O    17.0672  -14.5663
            8   O6a O    16.4160  -13.3237
            9   C1c C    15.0023  -16.6622
            10  O5a O    14.3337  -15.2941
            11  C8x C    14.3579  -12.7180
            12  N5x N    15.6288  -12.7249
            13  N1a N    15.7612  -17.1397
            14  R   R    14.2641  -17.1182
            15  N4x N    14.6022  -11.9625
            16  C8x C    15.3783  -11.9625
BOND        16
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    6  12 1
            12    9  13 1 #Up
            13    9  14 1
            14   11  15 1
            15   12  16 2
            16   15  16 1


entry: C01463
name: --- - Xaa-Lys
formula: C8H16N3O3R
kcf:
ATOM        15
            1   C1c C    23.6095  -14.8181
            2   N1b N    23.7569  -16.4819
            3   C1b C    22.5166  -14.0690
            4   C6a C    24.8620  -14.3820
            5   C5a C    22.4614  -17.3413
            6   C1b C    21.2520  -14.5234
            7   O6a O    25.9486  -15.1496
            8   O6a O    24.8620  -13.1260
            9   C1c C    22.4798  -18.6736
            10  O5a O    21.3563  -16.3713
            11  C1b C    20.4047  -13.4980
            12  N1a N    23.7569  -19.4718
            13  R   R    21.2457  -19.4410
            14  C1b C    19.1706  -13.9401
            15  N1a N    18.3233  -12.9271
BOND        14
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    9  12 1 #Up
            12    9  13 1
            13   11  14 1
            14   14  15 1


entry: C01464
name: --- - Xanthan - Xanthene
formula: C13H10O
kcf:
ATOM        14
            1   C8y C    20.9078  -15.4774
            2   C8y C    20.9078  -16.8626
            3   C1x C    22.1200  -14.7753
            4   C8x C    19.6956  -14.7753
            5   O2x O    22.1200  -17.5647
            6   C8x C    19.6956  -17.5647
            7   C8y C    23.3322  -15.4774
            8   C8x C    18.4693  -15.4774
            9   C8y C    23.3322  -16.8626
            10  C8x C    18.4693  -16.8626
            11  C8x C    24.5444  -14.7753
            12  C8x C    24.5444  -17.5647
            13  C8x C    25.7707  -15.4774
            14  C8x C    25.7707  -16.8626
BOND        16
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 2
            10    7  11 2
            11    9  12 2
            12   11  13 1
            13   12  14 1
            14    7   9 1
            15    8  10 1
            16   13  14 2


entry: C01467
name: --- - 3-Cresol - m-Cresol - 3-Hydroxytoluene
formula: C7H8O
kcf:
ATOM        8
            1   C8x C    22.7551  -16.1289
            2   C8y C    22.7551  -17.5366
            3   C8y C    21.5329  -15.4313
            4   C8x C    21.5329  -18.2470
            5   C1a C    23.9581  -18.2277
            6   C8x C    20.3298  -16.1289
            7   O1a O    21.5264  -14.0429
            8   C8x C    20.3298  -17.5366
BOND        8
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     4   8 2
            8     6   8 1


entry: C01468
name: --- - 4-Cresol - p-Cresol - 4-Hydroxytoluene - 4-Methylphenol
formula: C7H8O
kcf:
ATOM        8
            1   C8y C    25.6900  -20.4533
            2   C8x C    24.4815  -19.7371
            3   C8x C    26.9050  -19.7371
            4   C1a C    25.6837  -21.8407
            5   C8x C    24.4815  -18.3301
            6   C8x C    26.9050  -18.3301
            7   C8y C    25.6900  -17.6395
            8   O1a O    25.6837  -16.2456
BOND        8
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     5   7 1
            7     7   8 1
            8     6   7 2


entry: C01469
name: --- - ADP-sugar
formula: C10H14N5O10P2R
comment: R=sugar
kcf:
ATOM        28
            1   R   R    24.2119  -20.6552
            2   O2b O    26.0026  -20.6591
            3   P1b P    27.3836  -20.6523
            4   O2c O    28.7511  -20.6523
            5   O1c O    27.3836  -22.0198
            6   O3b O    27.3836  -19.2848
            7   P1b P    30.1186  -20.6523
            8   O2b O    31.4862  -20.6523
            9   O1c O    30.1186  -22.0198
            10  O3b O    30.1186  -19.2848
            11  C1b C    32.8602  -20.6523
            12  C1y C    34.1611  -21.0593
            13  O2x O    35.2684  -20.2588
            14  C1y C    34.5947  -22.3667
            15  C1y C    36.4024  -21.0792
            16  C1y C    35.9890  -22.3667
            17  O1a O    33.8142  -23.4808
            18  N4y N    37.2765  -18.7845
            19  O1a O    36.7961  -23.4675
            20  C8y C    35.9689  -18.3576
            21  C8x C    38.0702  -17.6704
            22  C8y C    35.9757  -16.9899
            23  N5x N    34.7681  -19.0447
            24  N5x N    37.2765  -16.5764
            25  C8y C    34.7882  -16.2829
            26  C8x C    33.6142  -18.2975
            27  N5x N    33.5807  -16.9766
            28  N1a N    34.7948  -15.0545
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     7   8 1
            8     7   9 1
            9     7  10 2
            10    8  11 1
            11   12  11 1 #Up
            12   12  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   14  17 1 #Down
            17   15  18 1 #Up
            18   16  19 1 #Down
            19   18  20 1
            20   18  21 1
            21   20  22 2
            22   20  23 1
            23   21  24 2
            24   22  25 1
            25   23  26 2
            26   25  27 2
            27   25  28 1
            28   15  16 1
            29   22  24 1
            30   26  27 1


entry: C01470
name: --- - Acacetin - 5,7-Dihydroxy-4'-methoxyflavone - 4'-Methoxy-5,7-dihydroxyflavone
formula: C16H12O5
kcf:
ATOM        21
            1   C8y C    26.1982  -24.3853
            2   C8y C    26.1982  -23.6267
            3   C8y C    26.8533  -24.7716
            4   C8y C    25.5395  -24.7612
            5   O2x O    26.8602  -23.2440
            6   C8x C    25.5395  -23.2440
            7   C8x C    27.5189  -24.3888
            8   O5x O    26.8533  -25.5198
            9   C8x C    24.8913  -24.3853
            10  O1a O    25.5361  -25.5095
            11  C8y C    27.5223  -23.6233
            12  C8y C    24.8913  -23.6267
            13  C8y C    28.1740  -23.2474
            14  O1a O    24.2395  -23.2543
            15  C8x C    28.1740  -22.4957
            16  C8x C    28.8189  -23.6198
            17  C8x C    28.8223  -22.1198
            18  C8x C    29.4706  -23.2509
            19  C8y C    29.4706  -22.4991
            20  O2a O    30.1223  -22.1267
            21  C1a C    30.7706  -22.5049
BOND        23
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   15  17 2
            17   16  18 1
            18   17  19 1
            19   19  20 1
            20    7  11 2
            21    9  12 1
            22   18  19 2
            23   20  21 1


entry: C01471
name: --- - Acrolein - Acrylaldehyde - Acrylic aldehyde - Propenal
formula: C3H4O
kcf:
ATOM        4
            1   C2b C    21.5147  -15.8223
            2   C4a C    22.7253  -16.5177
            3   C2a C    20.2974  -16.5177
            4   O4a O    23.9426  -15.8223
BOND        3
            1     1   2 1
            2     1   3 2
            3     2   4 2


entry: C01474
formula: C14H8O4
name:
--- 
- Alizarin
- Dihydroxyanthraquinone
- 1,2-Dihydroxyanthraquinone
- Dihydroxy-9,10-anthracenedione

kcf:
ATOM        18
            1   C8y C    22.7223  -15.4958
            2   C8y C    22.7223  -16.8947
            3   C5x C    21.4974  -14.7933
            4   C8y C    23.9342  -14.7933
            5   C5x C    21.4974  -17.5909
            6   C8x C    23.9342  -17.5909
            7   C8y C    20.2984  -15.4958
            8   O5x O    21.4911  -13.6044
            9   C8y C    25.1396  -15.4958
            10  O1a O    23.9405  -13.6044
            11  C8y C    20.2984  -16.8947
            12  O5x O    21.4911  -18.9897
            13  C8x C    25.1396  -16.8947
            14  C8x C    19.0867  -14.7933
            15  O1a O    26.3578  -14.7933
            16  C8x C    19.0867  -17.5909
            17  C8x C    17.8618  -15.4958
            18  C8x C    17.8618  -16.8947
BOND        20
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13    7  14 1
            14    9  15 1
            15   11  16 1
            16   14  17 2
            17   16  18 2
            18    7  11 2
            19    9  13 1
            20   17  18 1


entry: C01475
name: --- - Allysine
formula: C6H11NO3
kcf:
ATOM        10
            1   C1c C    -0.8000   -0.2000
            2   C1b C    -0.0828    0.2000
            3   C6a C    -1.4793    0.2414
            4   N1a N    -0.7759   -1.0310
            5   C1b C     0.6310   -0.2207
            6   O6a O    -2.2034   -0.1621
            7   O6a O    -1.5069    1.0690
            8   C1b C     1.3552    0.1828
            9   C4a C     2.0690   -0.2414
            10  O4a O     2.7931    0.1621
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     9  10 2


entry: C01477
name: --- - Apigenin - 4',5,7-Trihydroxyflavone - 5,7,4'-Trihydroxyflavone
formula: C15H10O5
kcf:
ATOM        20
            1   C8y C    -1.0000   -0.7310
            2   C8y C    -0.9690    0.1000
            3   C8y C    -0.3000   -1.1690
            4   C8y C    -1.7276   -1.1172
            5   O2x O    -0.2345    0.4862
            6   C8x C    -1.6655    0.5414
            7   C8x C     0.4345   -0.7862
            8   O5x O    -0.3310   -1.9966
            9   C8x C    -2.4276   -0.6793
            10  O1a O    -1.7552   -1.9448
            11  C8y C     0.4690    0.0414
            12  C8y C    -2.4000    0.1483
            13  C8y C     1.2034    0.4310
            14  O1a O    -3.1034    0.5897
            15  C8x C     1.2310    1.2586
            16  C8x C     1.9069   -0.0103
            17  C8x C     1.9655    1.6483
            18  C8x C     2.6379    0.3828
            19  C8y C     2.6655    1.2103
            20  O1a O     3.3966    1.5966
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 2
            15   13  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   19  20 1
            20    7  11 2
            21    9  12 2
            22   18  19 1


entry: C01478
name: --- - Arsenic acid - Orthoarsenic acid
formula: H3AsO4
kcf:
ATOM        5
            1   Z   As   21.9977  -16.0321
            2   O1a O    21.9977  -17.4961
            3   O1a O    23.7043  -16.0425
            4   O1a O    20.6330  -16.0321
            5   O0  O    21.9977  -14.5474
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2


entry: C01479
name: --- - Atropine - dl-Hyoscyamine
formula: C17H23NO3
kcf:
ATOM        21
            1   C1x C    20.1138  -19.1608
            2   C1x C    20.4419  -17.9891
            3   C1y C    21.2855  -18.8796
            4   C1y C    21.6136  -17.7079
            5   N1y N    20.3482  -16.3956
            6   C1x C    23.1602  -18.8796
            7   C1x C    22.8790  -17.7079
            8   C1y C    24.1913  -19.4420
            9   O7a O    25.2693  -20.3325
            10  C7a C    26.4879  -20.3325
            11  C1c C    27.0972  -19.2545
            12  O7a O    27.0972  -21.4573
            13  C8y C    28.3158  -19.2545
            14  C1b C    26.4879  -18.2234
            15  O1a O    27.0972  -17.1455
            16  C8x C    29.0220  -20.4782
            17  C8x C    30.4220  -20.4785
            18  C8x C    31.1222  -19.2662
            19  C8x C    30.4161  -18.0425
            20  C8x C    29.0161  -18.0422
            21  C1a C    19.5991  -15.2114
BOND        23
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     8   9 1 #Down
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12   11  13 1
            13   11  14 1
            14   14  15 1
            15    4   5 1
            16    7   8 1
            17   13  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   13  20 1
            23    5  21 1


entry: C01481
name: --- - Caffeate - Caffeic acid - 3,4-Dihydroxycinnamic acid - cis-Caffeic acid
formula: C9H8O4
kcf:
ATOM        13
            1   C8y C    20.9810  -15.1029
            2   C8x C    22.2047  -15.7948
            3   C8x C    19.7702  -15.7948
            4   C2b C    20.9747  -13.7063
            5   C8y C    22.2047  -17.2044
            6   C8x C    19.7702  -17.2044
            7   C2b C    22.1790  -13.0079
            8   C8y C    20.9810  -17.9154
            9   O1a O    23.4092  -17.9026
            10  C6a C    23.3900  -13.6998
            11  O1a O    20.9747  -19.3120
            12  O6a O    23.3963  -15.2366
            13  O6a O    24.5943  -13.0016
BOND        13
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 2
            7     5   8 2
            8     5   9 1
            9     7  10 1
            10    8  11 1
            11   10  12 1
            12   10  13 2
            13    6   8 1


entry: C01483
name: --- - Casein K
formula: C5H10N2O2
kcf:
ATOM        9
            1   C5a C     0.6552   -0.1586
            2   C1b C    -0.0138    0.2276
            3   N1b N     1.6655    0.2103
            4   O5a O     0.6552   -0.9345
            5   N1b N    -0.6793   -0.1586
            6   C1a C     2.4379   -0.2655
            7   C5a C    -1.3517    0.2276
            8   C1a C    -2.0207   -0.1586
            9   O5a O    -1.3517    1.0035
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     7   8 1
            8     7   9 2


entry: C01484
name: --- - Chalcone - Benzylideneacetophenone - 1,3-Diphenyl-2-propen-1-one
formula: C15H12O
kcf:
ATOM        16
            1   C8y C     1.3931   -0.1586
            2   C5a C     0.6724   -0.5759
            3   C8x C     2.1138   -0.5517
            4   C8x C     1.3793    0.6690
            5   C2b C    -0.0483   -0.1828
            6   O5a O     0.6931   -1.4034
            7   C8x C     2.8310   -0.1345
            8   C8x C     2.0828    1.1000
            9   C2b C    -0.7448   -0.6000
            10  C8x C     2.8103    0.6966
            11  C8y C    -1.4724   -0.2103
            12  C8x C    -1.4862    0.6172
            13  C8x C    -2.1759   -0.6310
            14  C8x C    -2.2103    1.0138
            15  C8x C    -2.9069   -0.2414
            16  C8x C    -2.9276    0.5897
BOND        17
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     7  10 2
            10    9  11 1
            11   11  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 2
            15   14  16 2
            16    8  10 1
            17   15  16 1


entry: C01485
name: --- - Chlorate - Chloric acid
formula: HO3Cl
kcf:
ATOM        4
            1   X   Cl   22.0871  -15.9183
            2   O1a O    22.0871  -17.5820
            3   O0  O    23.5454  -14.9138
            4   O0  O    20.9052  -15.0013
BOND        3
            1     1   2 1
            2     1   3 2
            3     1   4 2


entry: C01486
name: --- - Chlorite
formula: HO2Cl
kcf:
ATOM        3
            1   X   Cl   22.7360  -15.9164
            2   O1a O    22.7360  -17.4746
            3   O0  O    21.5229  -15.1190
BOND        2
            1     1   2 1
            2     1   3 2


entry: C01487
name: --- - D-Allose
formula: C6H12O6
kcf:
ATOM        12
            1   C1y C    -0.5724    0.5000
            2   C1y C    -0.5724   -0.2828
            3   O2x O     0.1759    0.8793
            4   C1b C    -1.3241    0.8793
            5   C1y C     0.1759   -0.6724
            6   O1a O    -1.3241   -0.6724
            7   C1y C     0.9345    0.5000
            8   O1a O    -1.9828    0.3862
            9   C1y C     0.9345   -0.2828
            10  O1a O     0.1793   -1.4483
            11  O1a O     1.6862    0.8793
            12  O1a O     1.6862   -0.6724
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Down
            10    7  11 1 #Either
            11    9  12 1 #Down
            12    7   9 1


entry: C01488
name: --- - D-Apiose
formula: C5H10O5
kcf:
ATOM        10
            1   C1d C    22.0707  -16.8678
            2   C1c C    22.0707  -15.4701
            3   C1b C    20.8534  -17.5699
            4   C1b C    23.2816  -17.5699
            5   O1a O    23.4618  -16.8678
            6   C4a C    22.0707  -14.0661
            7   O1a O    23.4683  -15.4701
            8   O1a O    20.8534  -18.9739
            9   O1a O    23.2816  -18.9739
            10  O4a O    23.2816  -13.3705
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     4   9 1
            9     6  10 2


entry: C01489
name: --- - D-Iditol
formula: C6H14O6
kcf:
ATOM        12
            1   C1c C    22.1305  -15.4684
            2   C1c C    22.1305  -16.8716
            3   C1c C    22.1305  -14.0718
            4   O1a O    23.5272  -15.4684
            5   C1c C    22.1305  -18.2682
            6   O1a O    20.7274  -16.8716
            7   C1b C    22.1305  -12.6685
            8   O1a O    20.7274  -14.0718
            9   C1b C    22.1305  -19.6715
            10  O1a O    23.5272  -18.2682
            11  O1a O    23.3406  -11.9671
            12  O1a O    23.3406  -20.3729
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     5   9 1
            9     5  10 1
            10    7  11 1
            11    9  12 1


entry: C01490
name: --- - Dermatan
formula: (C14H21NO11)n
kcf:
ATOM        28
            1   C1y C     0.7655    0.6207
            2   C1y C     0.7655    1.4414
            3   O2a O     0.0621    0.2172
            4   C1y C     1.4690    0.2034
            5   O2x O     1.4690    1.8483
            6   C1b C     0.0621    1.8483
            7   C1y C    -0.6448   -0.1897
            8   C1y C     2.1828    0.6207
            9   O1a O     1.4655   -0.6069
            10  C1x C     2.1828    1.4414
            11  O1a O     0.0655    2.6586
            12  O2x O    -1.3483    0.2138
            13  C1y C    -0.6448   -1.0103
            14  N1b N     2.9483    0.0172
            15  Z   *     4.4655    1.9483
            16  C1y C    -2.0552   -0.1897
            17  C1y C    -1.3483   -1.4241
            18  O1a O     0.0621   -1.4138
            19  C5a C     2.9483   -0.9966
            20  C1y C    -2.0552   -1.0103
            21  C6a C    -2.7586    0.2138
            22  O1a O    -1.3586   -2.2379
            23  C1a C     2.2414   -1.4000
            24  O5a O     3.6517   -1.4000
            25  O1a O    -2.7621   -1.4138
            26  O6a O    -2.7552    1.0241
            27  O6a O    -3.4621   -0.1931
            28  Z   *    -4.5897   -1.4138
BOND        29
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   14  19 1
            19   16  20 1
            20   16  21 1 #Down
            21   17  22 1 #Up
            22   19  23 1
            23   19  24 2
            24   20  25 1 #Down
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28    8  10 1
            29   17  20 1


entry: C01493
name: --- - Farnesol
formula: C15H26O
kcf:
ATOM        16
            1   C2c C    20.9250  -15.7950
            2   C2b C    22.1353  -15.0934
            3   C1b C    19.7147  -15.0934
            4   C1a C    20.9250  -17.1920
            5   C1b C    23.3520  -15.7950
            6   C1b C    18.4981  -15.7950
            7   C1b C    24.5623  -15.0934
            8   C2b C    17.2878  -15.0934
            9   C2c C    25.7726  -15.7950
            10  C2c C    16.0777  -15.7950
            11  C2b C    26.9892  -15.0934
            12  C1a C    25.7726  -17.1920
            13  C1a C    14.8609  -15.0934
            14  C1a C    16.0777  -17.1920
            15  C1b C    28.1995  -15.7950
            16  O1a O    29.4096  -15.0934
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 2
            10    9  11 2
            11    9  12 1
            12   10  13 1
            13   10  14 1
            14   11  15 1
            15   15  16 1


entry: C01494
formula: C10H10O4
name:
--- 
- Ferulate
- Ferulic acid
- 4-Hydroxy-3-methoxycinnamic acid
- 3-Methoxy-4-hydroxy-trans-cinnamate

kcf:
ATOM        14
            1   C8y C    25.2000  -22.7500
            2   C8x C    25.2000  -24.1500
            3   C8x C    26.4124  -24.8500
            4   C8y C    27.6249  -24.1500
            5   C8y C    27.6249  -22.7500
            6   C8x C    26.4124  -22.0500
            7   O2a O    28.8560  -22.0390
            8   C1a C    28.8560  -20.6390
            9   O1a O    28.8560  -24.8610
            10  C2b C    23.9876  -22.0500
            11  C2b C    22.7921  -22.7404
            12  C6a C    21.6047  -22.0549
            13  O6a O    20.4135  -22.7429
            14  O6a O    21.6045  -20.6502
BOND        14
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     4   9 1
            10    1  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 1
            14   12  14 2


entry: C01495
name: --- - Flavonol
formula: C15H10O3
comment: generic compound
kcf:
ATOM        18
            1   C8y C     0.2897    0.1241
            2   C8y C     0.9379    0.5000
            3   O2x O    -0.3621    0.5000
            4   C8y C     0.2897   -0.6241
            5   C8x C     1.5897    0.1241
            6   C8x C     0.9379    1.2483
            7   C8y C    -1.0103    0.1241
            8   C8y C    -0.3621   -1.0000
            9   O1a O     0.9310   -1.0000
            10  C8x C     2.2379    0.5000
            11  C8x C     1.5897    1.6241
            12  C8y C    -1.0103   -0.6241
            13  C8x C    -1.6586    0.5000
            14  O5x O    -0.3621   -1.7517
            15  C8x C     2.2379    1.2483
            16  C8x C    -1.6586   -1.0000
            17  C8x C    -2.3103    0.1241
            18  C8x C    -2.3103   -0.6241
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 2
            12    7  13 1
            13    8  14 2
            14   10  15 1
            15   12  16 1
            16   13  17 2
            17   16  18 2
            18    8  12 1
            19   11  15 2
            20   17  18 1


entry: C01499
name: --- - Geranial - trans-Citral
formula: C10H16O
kcf:
ATOM        11
            1   C2c C    23.3454  -16.5256
            2   C1b C    22.1288  -17.2272
            3   C2b C    24.5553  -17.2272
            4   C1a C    23.3454  -15.1289
            5   C1b C    20.9189  -16.5256
            6   C4a C    25.7653  -16.5256
            7   C2b C    19.7088  -17.2272
            8   O4a O    26.9818  -17.2272
            9   C2c C    18.4924  -16.5256
            10  C1a C    17.2823  -17.2272
            11  C1a C    18.4924  -15.1289
BOND        10
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   8 2
            8     7   9 2
            9     9  10 1
            10    9  11 1


entry: C01500
name: --- - Geraniol
formula: C10H18O
kcf:
ATOM        11
            1   C2c C    23.3454  -16.5256
            2   C1b C    22.1288  -17.2272
            3   C2b C    24.5553  -17.2272
            4   C1a C    23.3454  -15.1289
            5   C1b C    20.9189  -16.5256
            6   C1b C    25.7653  -16.5256
            7   C2b C    19.7088  -17.2272
            8   O1a O    26.9818  -17.2272
            9   C2c C    18.4924  -16.5256
            10  C1a C    17.2823  -17.2272
            11  C1a C    18.4924  -15.1289
BOND        10
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 2
            9     9  10 1
            10    9  11 1


entry: C01502
name: --- - o-Methoxyphenol - Guaiacol - Catechol monomethyl ether
formula: C7H8O2
kcf:
ATOM        9
            1   C8y C    22.1741  -16.1500
            2   C8y C    20.9515  -15.4522
            3   C8x C    22.1741  -17.5582
            4   O2a O    23.3775  -15.4522
            5   C8x C    19.7481  -16.1500
            6   O1a O    20.9515  -14.2033
            7   C8x C    20.9515  -18.2687
            8   C1a C    24.5872  -16.1435
            9   C8x C    19.7481  -17.5582
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7   9 2


entry: C01504
name: --- - Indanone - Hydrindone - 1-Indanone
formula: C9H8O
kcf:
ATOM        10
            1   C8y C     0.0379    0.2483
            2   C8y C     0.0379   -0.5103
            3   C5x C     0.7586    0.4793
            4   C8x C    -0.6207    0.6241
            5   C8x C    -0.6207   -0.8931
            6   C1x C     0.7552   -0.7414
            7   C1x C     1.2000   -0.1345
            8   O5x O     0.9931    1.1931
            9   C8x C    -1.2690    0.2483
            10  C8x C    -1.2690   -0.5103
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 2
            10    6   7 1
            11    9  10 1


entry: C01505
name: --- - Kallidin - Lysylbradykinin - Lysyl-bradykinin
formula: C56H85N17O12
kcf:
ATOM        85
            1   C1y C    -3.2069    1.3759
            2   N1y N    -3.2103    1.9621
            3   C5a C    -2.9069    0.8621
            4   C1x C    -3.7621    1.1897
            5   C5a C    -2.9172    2.4759
            6   C1x C    -3.7690    2.1379
            7   N1y N    -3.1966    0.3483
            8   O5a O    -2.3207    0.8690
            9   C1x C    -4.1103    1.6621
            10  C1c C    -3.2172    2.9862
            11  O5a O    -2.3310    2.4793
            12  C1y C    -3.1966   -0.2379
            13  C1x C    -3.7586    0.5276
            14  N1b N    -2.9276    3.4966
            15  C1b C    -3.8069    2.9828
            16  C1x C    -3.7517   -0.4207
            17  C5a C    -2.9552   -0.7103
            18  C1x C    -4.1000    0.0552
            19  C5a C    -3.2172    4.0000
            20  C1b C    -4.1034    2.4759
            21  N1b N    -2.3793   -0.9724
            22  O5a O    -3.3621   -1.1310
            23  C1c C    -2.9310    4.5103
            24  O5a O    -3.8103    4.0000
            25  C1b C    -4.6897    2.4759
            26  C1b C    -1.8655   -0.6724
            27  C1b C    -2.3448    4.5103
            28  N1a N    -3.2276    5.0138
            29  N1b N    -4.9828    1.9724
            30  C5a C    -1.3552   -0.9655
            31  C1b C    -2.0517    4.0000
            32  C2c C    -5.5690    1.9724
            33  N1b N    -0.8517   -0.6724
            34  O5a O    -1.3552   -1.5552
            35  C1b C    -1.4655    4.0000
            36  N1a N    -5.8655    1.4586
            37  N2a N    -5.8621    2.4793
            38  C1c C    -0.3414   -0.9655
            39  C1b C    -1.1690    3.4966
            40  C1b C    -0.3414   -1.5552
            41  C5a C     0.1655   -0.6724
            42  N1a N    -0.5828    3.4966
            43  C8y C     0.1759   -1.8517
            44  N1b N     0.6793   -0.9655
            45  O5a O     0.1655   -0.0862
            46  C8x C     0.1655   -2.4414
            47  C8x C     0.6793   -1.5586
            48  C1c C     1.1862   -0.6724
            49  C8x C     0.6793   -2.7379
            50  C8x C     1.1862   -1.8483
            51  C5a C     1.6965   -0.9621
            52  C1b C     1.1862   -0.0862
            53  C8x C     1.1862   -2.4414
            54  N1y N     2.2103   -0.6759
            55  O5a O     1.6931   -1.5552
            56  O1a O     1.7000    0.2172
            57  C1y C     2.8276   -0.6862
            58  C1x C     2.0310   -0.1724
            59  C5a C     3.3379   -0.9931
            60  C1x C     2.9793   -0.1207
            61  C1x C     2.4862    0.2000
            62  N1b N     3.8483   -0.7034
            63  O5a O     3.3310   -1.5793
            64  C1c C     4.3586   -0.9931
            65  C1b C     4.8655   -0.7034
            66  C5a C     4.3586   -1.5793
            67  C8y C     4.8655   -0.1138
            68  N1b N     3.8448   -1.8793
            69  O5a O     4.8655   -1.8793
            70  C8x C     4.3586    0.1897
            71  C8x C     5.3793    0.1828
            72  C1c C     3.8414   -2.4621
            73  C8x C     4.3586    0.7724
            74  C8x C     5.3793    0.7759
            75  C1b C     3.3310   -2.7552
            76  C6a C     4.3448   -2.7655
            77  C8x C     4.8655    1.0690
            78  C1b C     3.3207   -3.3448
            79  O6a O     4.3448   -3.3517
            80  O6a O     4.8655   -2.4759
            81  C1b C     2.8138   -3.6379
            82  N1b N     2.8138   -4.2276
            83  C2c C     2.3000   -4.5241
            84  N1a N     2.2966   -5.1138
            85  N2a N     1.7931   -4.2276
BOND        89
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    7  12 1
            12    7  13 1
            13   10  14 1
            14   10  15 1
            15   12  16 1
            16   12  17 1
            17   13  18 1
            18   14  19 1
            19   15  20 1
            20   17  21 1
            21   17  22 2
            22   19  23 1
            23   19  24 2
            24   20  25 1
            25   21  26 1
            26   23  27 1
            27   23  28 1
            28   25  29 1
            29   26  30 1
            30   27  31 1
            31   29  32 1
            32   30  33 1
            33   30  34 2
            34   31  35 1
            35   32  36 1
            36   32  37 2
            37   33  38 1
            38   35  39 1
            39   38  40 1
            40   38  41 1
            41   39  42 1
            42   40  43 1
            43   41  44 1
            44   41  45 2
            45   43  46 2
            46   43  47 1
            47   44  48 1
            48   46  49 1
            49   47  50 2
            50   48  51 1
            51   48  52 1
            52   49  53 2
            53   51  54 1
            54   51  55 2
            55   52  56 1
            56   54  57 1
            57   54  58 1
            58   57  59 1
            59   57  60 1
            60   58  61 1
            61   59  62 1
            62   59  63 2
            63   62  64 1
            64   64  65 1
            65   64  66 1
            66   65  67 1
            67   66  68 1
            68   66  69 2
            69   67  70 2
            70   67  71 1
            71   68  72 1
            72   70  73 1
            73   71  74 2
            74   72  75 1
            75   72  76 1
            76   73  77 2
            77   75  78 1
            78   76  79 1
            79   76  80 2
            80   78  81 1
            81   81  82 1
            82   82  83 1
            83   83  84 1
            84   83  85 2
            85    6   9 1
            86   16  18 1
            87   50  53 1
            88   60  61 1
            89   74  77 1


entry: C01506
name: --- - L-Glycol
formula: C2H5O2R
kcf:
ATOM        5
            1   C1c C    22.1746  -16.8501
            2   C1b C    22.1681  -15.4367
            3   O1a O    20.9355  -17.5149
            4   R   R    23.3622  -17.5859
            5   O1a O    20.9096  -14.8623
BOND        4
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1


entry: C01507
name: --- - L-Iditol
formula: C6H14O6
kcf:
ATOM        12
            1   C1c C    22.1488  -16.8822
            2   C1c C    22.1488  -15.5265
            3   C1c C    22.1488  -18.2441
            4   O1a O    23.5107  -16.8822
            5   C1c C    22.1488  -14.1645
            6   O1a O    20.7931  -15.5265
            7   C1b C    22.1488  -19.5999
            8   O1a O    20.7931  -18.2441
            9   C1b C    22.1488  -12.4214
            10  O1a O    23.5107  -14.1645
            11  O1a O    23.1234  -20.6370
            12  O1a O    23.3296  -11.7405
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     5   9 1
            9     5  10 1
            10    7  11 1
            11    9  12 1


entry: C01508
name: --- - L-Lyxose
formula: C5H10O5
kcf:
ATOM        10
            1   C1y C    -0.1483   -0.5793
            2   C1y C     0.5724   -0.1655
            3   C1y C    -0.8586   -0.1655
            4   O1a O    -0.1414   -1.4069
            5   C1y C     0.5724    0.6621
            6   O1a O     1.2897   -0.5793
            7   C1x C    -0.8586    0.6621
            8   O1a O    -1.5724   -0.5793
            9   O2x O    -0.1483    1.0793
            10  O1a O     1.2897    1.0793
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Up
            8     5   9 1
            9     5  10 1 #Either
            10    7   9 1


entry: C01510
name: --- - L-Xylose
formula: C5H10O5
kcf:
ATOM        10
            1   C1y C    24.8791  -19.3900
            2   C1y C    26.0984  -18.6900
            3   C1y C    23.6775  -18.6900
            4   O1a O    24.8908  -20.7901
            5   C1y C    26.0984  -17.2899
            6   O1a O    27.3119  -19.3900
            7   C1x C    23.6775  -17.2899
            8   O1a O    22.4699  -19.3900
            9   O2x O    24.8791  -16.5841
            10  O1a O    27.3119  -16.5841
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     5   9 1
            9     5  10 1 #Either
            10    7   9 1


entry: C01512
name: --- - Loganate - Loganic acid
formula: C16H24O10
kcf:
ATOM        26
            1   C1y C     0.4310    0.8448
            2   C1y C     0.4310    1.6035
            3   C1y C     1.0828    0.4621
            4   C1y C    -0.2897    0.6138
            5   C2y C     1.0828    1.9793
            6   C1x C    -0.2862    1.8345
            7   O2a O     1.0690   -0.6966
            8   O2x O     1.7379    0.8448
            9   C1y C    -0.7276    1.2276
            10  C1a C    -0.5241   -0.1000
            11  C2x C     1.7379    1.6035
            12  C6a C     1.0793    2.7276
            13  C1y C     0.2586   -1.2966
            14  O1a O    -1.4793    1.2345
            15  O6a O     1.7310    3.1034
            16  O6a O     0.4276    3.1000
            17  O2x O    -0.3966   -0.9241
            18  C1y C     0.2586   -2.0448
            19  C1y C    -1.0483   -1.2966
            20  C1y C    -0.3966   -2.4241
            21  O1a O     0.9069   -2.4241
            22  C1y C    -1.0483   -2.0448
            23  C1b C    -1.6897   -0.9241
            24  O1a O    -0.3966   -3.1724
            25  O1a O    -1.6897   -2.4241
            26  O1a O    -2.2655   -1.4069
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1 #Up
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Up
            10    5  11 2
            11    5  12 1
            12   13   7 1 #Up
            13    9  14 1 #Up
            14   12  15 1
            15   12  16 2
            16   13  17 1
            17   13  18 1
            18   17  19 1
            19   18  20 1
            20   18  21 1 #Down
            21   19  22 1
            22   19  23 1 #Up
            23   20  24 1 #Up
            24   22  25 1 #Down
            25   23  26 1
            26    6   9 1
            27    8  11 1
            28   20  22 1


entry: C01513
formula: C13H18N6O3
name:
--- 
- Lupinate
- Lupinic acid
- 3-[N6-(4-Hydroxyisopentenyl)adeninyl]-L-alanine
- (S)-2-Amino-3-{[(E)-4-hydroxy-3-methylbut-2-enylamino]purin-9- yl}propanoic acid

kcf:
ATOM        22
            1   C8y C     7.3872   -7.7112
            2   C8y C     7.3872   -6.8776
            3   N4y N     8.1788   -7.9596
            4   N5x N     6.6620   -8.1315
            5   C8y C     6.6620   -6.4642
            6   N5x N     8.1788   -6.6181
            7   C8x C     8.6659   -7.2978
            8   C1b C     8.4348   -8.7484
            9   C8x C     5.9512   -7.7112
            10  N5x N     5.9512   -6.8776
            11  N1b N     6.6585   -5.6409
            12  C1c C     9.2443   -8.9161
            13  C1b C     7.3734   -5.2241
            14  C6a C     9.7943   -8.3033
            15  N1a N     9.4961   -9.7008
            16  C2b C     8.0876   -5.6375
            17  O6a O    10.5996   -8.4786
            18  O6a O     9.5348   -7.5186
            19  C2c C     8.8026   -5.2165
            20  C1a C     8.8026   -4.3974
            21  C1b C     9.5210   -5.6341
            22  O1a O    10.2349   -5.2160
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    8  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 1 #Up
            15   13  16 1
            16   14  17 1
            17   14  18 2
            18   16  19 2
            19   19  20 1
            20   19  21 1
            21    6   7 2
            22    9  10 2
            23   21  22 1


entry: C01514
name: --- - Luteolin - 3',4',5,7-Tetrahydroxyflavone - 5,7,3',4'-Tetrahydroxyflavone
formula: C15H10O6
kcf:
ATOM        21
            1   C8y C    -1.1276    0.0655
            2   C8y C    -1.1310   -0.7655
            3   O2x O    -0.4069    0.4793
            4   C8x C    -1.8448    0.4828
            5   C8y C    -0.4138   -1.1793
            6   C8y C    -1.8448   -1.1759
            7   C8y C     0.3069    0.0586
            8   C8y C    -2.5655    0.0655
            9   C8x C     0.3034   -0.7690
            10  O5x O    -0.4172   -2.0103
            11  C8x C    -2.5655   -0.7655
            12  O1a O    -1.8414   -2.0069
            13  C8y C     1.0276    0.4724
            14  O1a O    -3.2828    0.4828
            15  C8x C     1.7414    0.0517
            16  C8x C     1.0276    1.3000
            17  C8y C     2.4621    0.4655
            18  C8x C     1.7483    1.7103
            19  C8y C     2.4655    1.2931
            20  O1a O     3.1759    0.0483
            21  O1a O     3.1862    1.7035
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14   13  15 2
            15   13  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   17  20 1
            20   19  21 1
            21    7   9 2
            22    8  11 2
            23   18  19 1


entry: C01516
name: --- - Morphine
formula: C17H19NO3
kcf:
ATOM        21
            1   C1z C    23.9533  -17.7023
            2   C8y C    23.9475  -16.3943
            3   C1y C    25.0810  -18.3649
            4   C1y C    22.8140  -18.3474
            5   C1x C    25.0753  -17.0396
            6   C8y C    22.8081  -15.7375
            7   C8y C    25.0810  -15.7375
            8   C1y C    26.2205  -17.7080
            9   C2x C    25.0753  -19.6670
            10  O2x O    21.5003  -16.9524
            11  C1y C    22.8024  -19.6497
            12  C1x C    27.3481  -17.0512
            13  C8y C    22.8081  -14.4238
            14  C1x C    26.2262  -16.4002
            15  C8x C    25.0810  -14.4238
            16  N1y N    27.3597  -18.3766
            17  C2x C    23.9300  -20.3181
            18  O1a O    21.6630  -20.3124
            19  C8x C    23.9533  -13.7611
            20  O1a O    21.6746  -13.7611
            21  C1a C    28.6328  -18.0278
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1 #Down
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 2
            15    8  16 1 #Up
            16    9  17 2
            17   11  18 1
            18   13  19 2
            19   13  20 1
            20   16  21 1
            21    6  10 1
            22    8  14 1
            23   11  17 1
            24   12  16 1
            25   15  19 1


entry: C01517
name: --- - Naproxen
formula: C14H14O3
kcf:
ATOM        17
            1   C8y C    24.6707  -16.9933
            2   C8y C    24.6707  -18.3499
            3   C8x C    25.8468  -16.3003
            4   C8x C    23.4944  -16.3236
            5   C8x C    23.4944  -19.0313
            6   C8x C    25.8584  -19.0254
            7   C8y C    27.0288  -16.9874
            8   C8x C    22.3357  -16.9933
            9   C8y C    22.3357  -18.3499
            10  C8x C    27.0114  -18.2859
            11  C1c C    28.1876  -16.3063
            12  O2a O    21.1713  -19.0137
            13  C6a C    29.3463  -16.9758
            14  C1a C    28.1817  -14.9728
            15  C1a C    19.4710  -18.0181
            16  O6a O    30.7379  -16.0734
            17  O6a O    29.3230  -18.3150
BOND        18
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     6  10 2
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13   11  14 1
            14   12  15 1
            15   13  16 1
            16   13  17 2
            17    7  10 1
            18    8   9 1


entry: C01518
name: --- - Nigerose - Sakebiose
formula: C12H22O11
kcf:
ATOM        23
            1   C1y C    24.0590  -14.5038
            2   O2a O    24.0654  -16.0996
            3   C1y C    22.8640  -13.8109
            4   C1y C    25.2733  -13.8109
            5   C1y C    22.4826  -17.0086
            6   C1y C    22.8640  -12.4252
            7   O1a O    21.6752  -14.5038
            8   C1y C    25.2733  -12.4252
            9   O1a O    26.4619  -14.5038
            10  O2x O    21.2684  -16.3221
            11  C1y C    22.4826  -18.3943
            12  O2x O    24.0590  -11.7449
            13  C1b C    21.6752  -11.7449
            14  O1a O    26.3919  -11.7449
            15  C1y C    20.0797  -17.0086
            16  C1y C    21.2684  -19.0808
            17  O1a O    23.6776  -19.0808
            18  O1a O    20.6265  -12.6285
            19  C1y C    20.0797  -18.3943
            20  C1b C    18.8846  -16.3221
            21  O1a O    21.2748  -20.5430
            22  O1a O    18.8846  -19.0808
            23  O1a O    17.8358  -17.2119
BOND        24
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     5   2 1 #Down
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1 #Up
            13    8  14 1
            14   10  15 1
            15   11  16 1
            16   11  17 1 #Down
            17   13  18 1
            18   15  19 1
            19   15  20 1 #Up
            20   16  21 1 #Up
            21   19  22 1 #Down
            22   20  23 1
            23    8  12 1
            24   16  19 1


entry: C01523
name: --- - Pregnane
formula: C21H36
kcf:
ATOM        21
            1   C1y C     0.2172   -0.5862
            2   C1y C    -0.4448   -0.2103
            3   C1y C     0.8724   -0.2034
            4   C1x C     0.2034   -1.3379
            5   C1z C    -1.0931   -0.5931
            6   C1x C    -0.4483    0.5483
            7   C1z C     0.8724    0.5552
            8   C1x C     2.1897   -0.2069
            9   C1x C    -0.4379   -1.7172
            10  C1y C    -1.0931   -1.3448
            11  C1x C    -1.7448   -0.2207
            12  C1a C    -1.1035    0.2793
            13  C1x C     0.2103    0.9310
            14  C1y C     1.5379    0.9345
            15  C1a C     0.8690    2.5552
            16  C1x C     2.1931    0.5517
            17  C1x C    -1.7448   -1.7241
            18  C1x C    -2.3862   -0.5931
            19  C1b C     1.5379    1.6793
            20  C1x C    -2.3862   -1.3448
            21  C1a C     2.1828    2.0448
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   14  19 1
            19   17  20 1
            20   19  21 1
            21    7  13 1
            22    9  10 1
            23   14  16 1
            24   18  20 1


entry: C01525
name: --- - R'C(R)SH
formula: CH2SR2
kcf:
ATOM        4
            1   C1c C     0.0000    0.0000
            2   S1a S     0.7138   -0.4138
            3   R   R    -0.7138   -0.4138
            4   R   R     0.0000    0.8276
BOND        3
            1     1   2 1
            2     1   3 1
            3     1   4 1


entry: C01526
name: --- - Ricinine
formula: C8H8N2O2
kcf:
ATOM        12
            1   C8y C    22.1801  -15.7929
            2   C8y C    20.9626  -15.0946
            3   C8y C    22.1801  -17.1962
            4   C3b C    23.3847  -15.0881
            5   C8x C    19.7517  -15.7929
            6   O2a O    20.9563  -13.6977
            7   N4y N    20.9626  -17.9138
            8   O5x O    23.3910  -17.8947
            9   N3a N    24.5957  -14.3896
            10  C8x C    19.7517  -17.1962
            11  C1a C    22.1608  -12.9994
            12  C1a C    20.9563  -19.3042
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 3
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    7  10 1


entry: C01527
name: --- - Scopolin
formula: C16H20O9
kcf:
ATOM        25
            1   C8y C    29.2600  -18.2000
            2   C8y C    29.2600  -19.6000
            3   C8x C    30.4724  -20.3000
            4   C8y C    31.6849  -19.6000
            5   C8y C    31.6849  -18.2000
            6   C8x C    30.4724  -17.5000
            7   C1x C    28.0476  -17.5000
            8   C1x C    26.8351  -18.2000
            9   C7x C    26.8351  -19.6000
            10  O7x O    28.0476  -20.3000
            11  O2a O    32.9160  -20.3110
            12  O2a O    32.9160  -17.4890
            13  C1a C    32.9160  -16.0890
            14  O7x O    25.6040  -20.3110
            15  C1y C    34.1284  -21.0110
            16  O2x O    34.1287  -22.3996
            17  C1y C    35.3413  -23.0994
            18  C1y C    36.5536  -22.3992
            19  C1y C    36.5533  -21.0106
            20  C1y C    35.3407  -20.3108
            21  C1b C    35.3415  -24.5000
            22  O1a O    36.5604  -25.2035
            23  O1a O    37.7562  -23.0934
            24  O1a O    37.7601  -20.3135
            25  O1a O    35.3404  -18.9000
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    2  10 1
            12    4  11 1
            13    5  12 1
            14   12  13 1
            15    9  14 2
            16   15  11 1 #Up
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   15  20 1
            23   17  21 1 #Up
            24   21  22 1
            25   18  23 1 #Down
            26   19  24 1 #Up
            27   20  25 1 #Down


entry: C01530
name: --- - Octadecanoic acid - Stearate - Stearic acid
formula: C18H36O2
kcf:
ATOM        20
            1   O6a O    24.4337  -18.6193
            2   C6a C    25.4932  -18.0076
            3   C1b C    26.7363  -18.6193
            4   C1b C    27.9181  -18.0076
            5   C1a C    29.6505  -18.6193
            6   O6a O    25.4932  -16.7843
            7   C1b C    26.7363  -18.6193
            8   C1b C    27.9181  -18.0076
            9   C1b C    26.7363  -18.6193
            10  C1b C    27.9181  -18.0076
            11  C1b C    26.7363  -18.6193
            12  C1b C    27.9181  -18.0076
            13  C1b C    26.7363  -18.6193
            14  C1b C    27.9181  -18.0076
            15  C1b C    26.7363  -18.6193
            16  C1b C    27.9181  -18.0076
            17  C1b C    26.7363  -18.6193
            18  C1b C    27.9181  -18.0076
            19  C1b C    26.7363  -18.6193
            20  C1b C    27.9181  -18.0076
BOND        19
            1     1   2 1
            2     2   6 2
            3     2   3 1
            4     3   4 1
            5     4   7 1
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13   14  15 1
            14   15  16 1
            15   16  17 1
            16   17  18 1
            17   18  19 1
            18   19  20 1
            19   20   5 1


entry: C01531
name: --- - Sulindac
formula: C20H17FO3S
kcf:
ATOM        25
            1   C8y C    21.4726  -14.1927
            2   C8y C    21.4726  -12.8437
            3   C2y C    22.6354  -14.8905
            4   C8x C    20.2632  -14.8905
            5   C2y C    23.8449  -12.8437
            6   C8x C    20.2632  -12.1460
            7   C2y C    23.8449  -14.1927
            8   C2b C    22.6354  -16.2394
            9   C8x C    19.1003  -14.1927
            10  C8y C    19.1003  -12.8437
            11  C1a C    24.9378  -14.9605
            12  C8y C    21.4726  -16.9371
            13  X   F    17.9374  -12.1460
            14  C8x C    21.4726  -18.2860
            15  C8x C    20.3097  -16.2394
            16  C8x C    20.3097  -18.9373
            17  C8x C    19.1468  -16.9371
            18  C8y C    19.1468  -18.2860
            19  S4a S    17.9840  -18.9373
            20  C1a C    16.8210  -18.2395
            21  O3c O    17.9840  -20.5662
            22  C1b C    25.0421  -12.1357
            23  C6a C    26.2621  -12.8232
            24  O6a O    27.4570  -12.1165
            25  O6a O    26.2769  -14.2361
BOND        27
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     6  10 2
            10    7  11 1
            11    8  12 1
            12   10  13 1
            13   12  14 2
            14   12  15 1
            15   14  16 1
            16   15  17 2
            17   16  18 2
            18   18  19 1
            19   19  20 1
            20   19  21 2
            21    5   7 2
            22    9  10 1
            23   17  18 1
            24    5  22 1
            25   22  23 1
            26   23  24 1
            27   23  25 2


entry: C01533
name: --- - Syringin
formula: C17H24O9
kcf:
ATOM        26
            1   C8y C    32.1459  -16.1618
            2   C8x C    32.1459  -17.5562
            3   C8y C    33.4008  -18.2534
            4   C8y C    34.6558  -17.5562
            5   C8y C    34.6558  -16.1618
            6   C8x C    33.4008  -15.4646
            7   O2a O    35.8410  -15.4646
            8   O2a O    33.4008  -19.6478
            9   C1a C    35.8410  -14.0702
            10  C1a C    32.1459  -20.4147
            11  O2a O    35.8410  -18.2534
            12  C2b C    30.9606  -15.4646
            13  C2b C    29.7754  -16.1618
            14  C1b C    28.5902  -15.4646
            15  C1y C    37.0486  -18.9506
            16  O2x O    37.0486  -20.3448
            17  C1y C    38.2562  -21.0420
            18  C1y C    39.4637  -20.3448
            19  C1y C    39.4637  -18.9506
            20  C1y C    38.2562  -18.2534
            21  C1b C    38.2562  -22.4364
            22  O1a O    39.4826  -23.1446
            23  O1a O    40.6734  -21.0432
            24  O1a O    40.6734  -18.2522
            25  O1a O    38.2562  -16.8592
            26  O1a O    28.5902  -14.0646
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     3   8 1
            9     7   9 1
            10    8  10 1
            11    4  11 1
            12    1  12 1
            13   12  13 2
            14   13  14 1
            15   15  11 1 #Up
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   15  20 1
            22   17  21 1 #Up
            23   21  22 1
            24   18  23 1 #Down
            25   19  24 1 #Up
            26   20  25 1 #Down
            27   14  26 1


entry: C01536
name: --- - Tyrosine - 3-(p-Hydroxyphenyl)alanine - 2-Amino-3-(p-hydroxyphenyl)propionic acid
formula: C9H11NO3
kcf:
ATOM        13
            1   C8y C    22.8608  -17.1713
            2   C8x C    22.8608  -18.5742
            3   C8x C    24.0756  -19.2756
            4   C8y C    25.2906  -18.5742
            5   C8x C    25.2906  -17.1713
            6   C8x C    24.0756  -16.4699
            7   C1b C    21.6459  -16.4699
            8   O1a O    26.5242  -19.2866
            9   C1c C    20.4479  -17.1617
            10  C6a C    19.2581  -16.4748
            11  O6a O    18.0645  -17.1642
            12  O6a O    19.2579  -15.0672
            13  N1a N    20.4480  -18.5500
BOND        13
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     4   8 1
            9     7   9 1
            10    9  10 1
            11   10  11 1
            12   10  12 2
            13    9  13 1


entry: C01537
name: --- - Urethane - Ethyl carbamate
formula: C3H7NO2
kcf:
ATOM        6
            1   O7a O    22.1794  -17.2454
            2   C7a C    20.9700  -16.5441
            3   C1b C    23.3952  -16.5441
            4   N1a N    19.7605  -17.2454
            5   O7a O    20.9700  -15.2118
            6   C1a C    24.6047  -17.2454
BOND        5
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1


entry: C01540
name: --- - Viomycin
formula: C25H43N13O10
kcf:
ATOM        48
            1   N1x N    25.2187  -15.1141
            2   C5x C    25.2187  -16.4776
            3   O5x O    26.3995  -17.1593
            4   O5x O    27.5822  -16.4776
            5   C1y C    26.3995  -14.4323
            6   C1y C    24.0379  -17.1593
            7   C1x C    24.0379  -19.5455
            8   N1x N    25.2187  -20.2273
            9   C5x C    26.3995  -19.5455
            10  C1y C    27.5804  -20.2273
            11  N1x N    28.7612  -19.5455
            12  O5x O    28.7612  -17.1593
            13  C1b C    26.3995  -13.0690
            14  O1a O    27.5639  -12.3966
            15  C5x C    27.5638  -15.1047
            16  N1x N    28.7203  -14.4371
            17  C1y C    29.8805  -15.1072
            18  C5x C    29.8805  -16.4773
            19  C1b C    31.0390  -14.4383
            20  O1a O    32.1980  -15.1077
            21  N1x N    31.0497  -17.1342
            22  C2y C    31.0655  -19.5454
            23  N1b N    22.8735  -16.4869
            24  C5a C    21.7199  -17.1593
            25  C1b C    20.5390  -16.4776
            26  C1c C    19.3582  -17.1593
            27  C1b C    18.1774  -16.4776
            28  C1b C    16.9965  -17.1593
            29  C1b C    15.8157  -16.4776
            30  N1a N    14.6349  -17.1593
            31  O5a O    21.7227  -18.5228
            32  N1a N    19.3582  -18.5229
            33  O5x O    26.3995  -18.1822
            34  C5x C    29.9441  -20.2284
            35  C2b C    32.2689  -20.2164
            36  N1b N    33.4139  -19.5323
            37  C5a C    34.5996  -20.1934
            38  N1a N    35.7747  -19.4911
            39  O5a O    34.5498  -21.5908
            40  O5x O    29.9618  -21.5903
            41  C1y C    27.5804  -21.8633
            42  C1x C    26.4180  -22.5346
            43  C1y C    26.4182  -23.8981
            44  N1x N    27.5991  -24.5797
            45  C2y C    28.7616  -23.9084
            46  N1x N    28.7614  -22.5448
            47  N2a N    29.9444  -24.5910
            48  O1a O    25.2539  -24.5709
BOND        49
            1     1   2 1
            2     2   3 2
            3     1   5 1
            4     2   6 1
            5     6   7 1
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10    5  13 1 #Up
            11   13  14 1
            12    5  15 1
            13   15  16 1
            14   15   4 2
            15   16  17 1
            16   17  18 1
            17   19  20 1
            18   17  19 1 #Up
            19   12  18 2
            20   18  21 1
            21   21  22 1
            22    6  23 1 #Down
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   24  31 2
            31   26  32 1 #Up
            32    9  33 2
            33   11  34 1
            34   34  22 1
            35   22  35 2
            36   35  36 1
            37   36  37 1
            38   37  38 1
            39   37  39 2
            40   34  40 2
            41   10  41 1
            42   41  42 1
            43   42  43 1
            44   43  44 1
            45   44  45 1
            46   45  46 1
            47   41  46 1
            48   45  47 2
            49   43  48 1 #Up


entry: C01541
name: --- - Warfarin
formula: C19H16O4
kcf:
ATOM        23
            1   C8y C    24.8841  -17.3341
            2   C1c C    26.0837  -18.0258
            3   C8y C    23.6657  -18.0323
            4   C8y C    24.8778  -15.9252
            5   C8y C    26.0837  -19.4030
            6   C1b C    27.2766  -17.3341
            7   C8y C    22.4473  -17.3278
            8   O1a O    23.6657  -19.5481
            9   O7x O    23.6593  -15.2209
            10  O7x O    26.0710  -15.2271
            11  C8x C    24.8841  -20.0947
            12  C8x C    27.2703  -20.0883
            13  C5a C    28.4697  -18.0196
            14  C8y C    22.4473  -15.9317
            15  C8x C    21.2352  -18.0323
            16  C8x C    24.8778  -21.4782
            17  C8x C    27.2830  -21.4717
            18  C1a C    28.4761  -19.5419
            19  O5a O    29.6691  -17.3341
            20  C8x C    21.2352  -15.2398
            21  C8x C    20.0420  -17.3278
            22  C8x C    26.0837  -22.1635
            23  C8x C    20.0420  -15.9317
BOND        25
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 2
            11    5  12 1
            12    6  13 1
            13    7  14 2
            14    7  15 1
            15   11  16 1
            16   12  17 2
            17   13  18 1
            18   13  19 2
            19   14  20 1
            20   15  21 2
            21   16  22 2
            22   20  23 2
            23    9  14 1
            24   17  22 1
            25   21  23 1


entry: C01542
name: --- - o-Cresol - 2-Hydroxytoluene - o-Methylphenol
formula: C7H8O
kcf:
ATOM        8
            1   C8y C    26.3240  -19.0009
            2   C8y C    25.1032  -18.3044
            3   C8x C    26.3240  -20.4073
            4   C1a C    27.5257  -18.2979
            5   C8x C    23.9016  -19.0009
            6   O1a O    25.1032  -16.9110
            7   C8x C    25.1032  -21.1166
            8   C8x C    23.9016  -20.4073
BOND        8
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     5   8 1
            8     7   8 2


entry: C01545
name: --- - 1-Octanal - 1-Caprylaldehyde - 1-Octylaldehyde - 1-Octaldehyde
formula: C8H16O
kcf:
ATOM        9
            1   C1b C     0.0000   -0.1828
            2   C1b C     0.7138    0.2276
            3   C1b C    -0.7172    0.2276
            4   C1b C     1.4379   -0.1828
            5   C1b C    -1.4379   -0.1828
            6   C1b C     2.1586    0.2276
            7   C4a C    -2.1552    0.2276
            8   C1a C     2.8724   -0.1828
            9   O4a O    -2.8724   -0.1828
BOND        8
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 2


entry: C01546
name: --- - 2-Furoate - 2-Furoic acid - 2-Furancarboxylic acid - Pyromucic acid
formula: C5H4O3
kcf:
ATOM        8
            1   C8y C    22.1158  -16.5327
            2   C6a C    23.2321  -15.8889
            3   C8x C    22.1158  -17.8144
            4   O2x O    21.0054  -15.8831
            5   O6a O    24.3425  -16.5327
            6   O6a O    23.2321  -14.6072
            7   C8x C    19.9010  -17.8144
            8   C8x C    19.9010  -16.5327
BOND        8
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     7   8 2


entry: C01548
name: --- - Acetylene - Ethyne
formula: C2H2
kcf:
ATOM        2
            1   C3a C    -0.4138    0.0000
            2   C3a C     0.4138    0.0000
BOND        1
            1     1   2 3


entry: C01550
name: --- - Agaritine
formula: C12H17N3O4
kcf:
ATOM        19
            1   C8y C    -1.5828    0.7483
            2   C8x C    -1.9759    0.0931
            3   C8x C    -1.9483    1.4207
            4   N1b N    -0.5448    0.7621
            5   C8x C    -2.7310    0.1034
            6   C8x C    -2.7172    1.4276
            7   N1b N     0.1517    0.0897
            8   C8y C    -3.1069    0.7655
            9   C5a C     1.1759    0.1000
            10  C1b C    -3.8241    0.7552
            11  C1b C     1.5448   -0.5828
            12  O5a O     1.5690    0.7483
            13  O1a O    -4.2379    1.4414
            14  C1b C     2.3000   -0.5759
            15  C1c C     2.6690   -1.2448
            16  C6a C     3.4207   -1.2517
            17  N1a N     2.0000   -2.3207 #+
            18  O6a O     3.7690   -0.5724
            19  O0  O     4.0655   -1.9172 #-
BOND        19
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 2
            12   10  13 1
            13   11  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 1 #Up
            17   16  18 2
            18   16  19 1
            19    6   8 2


entry: C01551
name: --- - Allantoin - 5-Ureidohydantoin - Glyoxyldiureide
formula: C4H6N4O3
kcf:
ATOM        11
            1   C1y C    21.9677  -15.6281
            2   N1x N    22.4062  -14.3008
            3   C5x C    20.5701  -15.6281
            4   N1b N    22.7921  -16.7623
            5   C5x C    21.2718  -13.4764
            6   N1x N    20.1316  -14.3008
            7   O5x O    19.7516  -16.7623
            8   C5a C    24.1837  -16.7561
            9   O5x O    21.2718  -12.0731
            10  N1a N    25.0022  -17.7505
            11  O5a O    24.7507  -15.4815
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     8  10 1
            10    8  11 2
            11    5   6 1


entry: C01552
name: --- - Amastatin
formula: C21H38N4O8
kcf:
ATOM        33
            1   C1c C     1.3931    0.2966
            2   N1b N     0.7448   -0.0759
            3   C5a C     2.0379   -0.0759
            4   C1c C     2.0310    0.6793
            5   C5a C    -0.3483    0.3552
            6   N1b N     2.6828    0.3138
            7   O5a O     2.0276   -0.7345
            8   C1a C     2.0207    1.4241
            9   C1a C     2.7483    0.9138
            10  C1c C    -0.9966   -0.0172
            11  O5a O    -0.3483    1.1035
            12  C1c C     3.8448   -0.1310
            13  N1b N    -2.1655    0.6207
            14  C1c C    -0.3552   -0.3862
            15  C1b C     4.4931    0.2448
            16  C6a C     3.3759   -1.0621
            17  C5a C    -2.8103    0.2483
            18  C1a C    -0.9862   -0.8793
            19  C1a C     0.2345   -0.6724
            20  C6a C     5.1379   -0.1310
            21  O6a O     2.7448   -1.2034
            22  O6a O     3.7655   -1.8035
            23  C1c C    -3.4586    0.6207
            24  O5a O    -2.8103   -0.5000
            25  O6a O     5.7862    0.2448
            26  O6a O     5.1379   -0.8759
            27  C1c C    -4.1034    0.2483
            28  O1a O    -4.1069    1.0000
            29  C1b C    -4.7483    0.6207
            30  N1a N    -4.7793   -0.1310
            31  C1c C    -5.8448    0.1276
            32  C1a C    -6.4897    0.5000
            33  C1a C    -5.8517   -0.8793
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12   10  13 1
            13   10  14 1 #Down
            14   12  15 1
            15   12  16 1 #Up
            16   13  17 1
            17   14  18 1
            18   14  19 1
            19   15  20 1
            20   16  21 1
            21   16  22 2
            22   17  23 1
            23   17  24 2
            24   20  25 1
            25   20  26 2
            26   23  27 1
            27   23  28 1 #Down
            28   27  29 1
            29   27  30 1 #Down
            30   29  31 1
            31   31  32 1
            32   31  33 1


entry: C01553
name: --- - Amsacrine - mAMSA - 4'-(9-Acridinylamino)-3'-methoxymethanesulfonanilide
formula: C21H19N3O3S
kcf:
ATOM        28
            1   C8x C     3.4300  -13.6500
            2   C8x C     3.4300  -15.0500
            3   C8x C     4.6424  -15.7500
            4   C8y C     5.8549  -15.0500
            5   C8y C     5.8549  -13.6500
            6   C8x C     4.6424  -12.9500
            7   N5x N     7.0673  -15.7500
            8   C8y C     8.2797  -15.0500
            9   C8y C     8.2797  -13.6500
            10  C8y C     7.0673  -12.9500
            11  C8x C     9.4922  -15.7500
            12  C8x C    10.7046  -15.0500
            13  C8x C    10.7046  -13.6500
            14  C8x C     9.4922  -12.9500
            15  N1b N     7.0673  -11.5500
            16  C8y C     8.2818  -10.8488
            17  C8x C     9.4783  -11.5398
            18  C8x C    10.6908  -10.8399
            19  C8x C    10.6909   -9.4399
            20  C8y C     9.4944   -8.7490
            21  C8y C     8.2819   -9.4488
            22  O2a O     7.0538   -8.7394
            23  C1a C     5.8489   -9.4348
            24  N1b N     9.4946   -7.3502
            25  S4a S    10.7261   -6.6392
            26  C1a C    11.9386   -5.9392
            27  O3c O    10.0268   -5.4280
            28  O3c O    11.4267   -7.8526
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1
            17   10  15 1
            18   15  16 1
            19   16  17 2
            20   17  18 1
            21   18  19 2
            22   19  20 1
            23   20  21 2
            24   16  21 1
            25   21  22 1
            26   22  23 1
            27   20  24 1
            28   24  25 1
            29   25  26 1
            30   25  27 2
            31   25  28 2


entry: C01554
name: --- - Androstane - 5alpha-Androstane
formula: C19H32
kcf:
ATOM        19
            1   C1y C    22.7173  -16.6212
            2   C1y C    21.5474  -15.9508
            3   C1y C    23.8936  -15.9386
            4   C1x C    22.7691  -18.0228
            5   C1z C    20.3834  -16.6334
            6   C1x C    21.5352  -14.5918
            7   C1z C    23.8996  -14.5796
            8   C1x C    26.2459  -15.9446
            9   C1x C    21.5534  -18.6444
            10  C1y C    20.3834  -17.9740
            11  C1x C    19.2377  -15.9752
            12  C1a C    20.3651  -15.0000
            13  C1x C    22.7113  -13.9093
            14  C1x C    25.0758  -13.9032
            15  C1a C    23.8995  -12.9618
            16  C1x C    26.2459  -14.5918
            17  C1x C    19.2193  -18.6505
            18  C1x C    18.0738  -16.6334
            19  C1x C    18.0738  -17.9740
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1


entry: C01555
name: --- - Apramycin
formula: C21H41N5O11
kcf:
ATOM        37
            1   C1y C    18.4686  -19.6907
            2   C1y C    18.4686  -21.0466
            3   C1y C    19.6428  -21.7246
            4   C1y C    20.8171  -21.0466
            5   C1y C    20.8171  -19.6907
            6   C1x C    19.6428  -19.0127
            7   O2a O    23.0083  -21.7246
            8   C1y C    25.1995  -21.0466
            9   C1y C    25.1995  -19.6907
            10  O2x O    26.3738  -21.7246
            11  C1y C    27.5480  -21.0466
            12  C1y C    27.5480  -19.6907
            13  C1x C    26.3738  -19.0127
            14  C1y C    28.7222  -21.7246
            15  C1y C    29.8966  -21.0466
            16  C1y C    29.8966  -19.6907
            17  O2x O    28.7222  -19.0127
            18  O2a O    31.0708  -19.0127
            19  C1y C    32.2451  -16.9788
            20  C1y C    31.0708  -17.6568
            21  O1a O    17.2943  -21.7246
            22  N1a N    17.2943  -19.0127
            23  O1a O    19.6428  -23.0803
            24  N1a N    22.0095  -19.0021
            25  N1a N    24.0110  -19.0044
            26  C1y C    32.2451  -15.6229
            27  C1y C    31.0708  -14.9450
            28  C1y C    29.8966  -15.6229
            29  O2x O    29.8966  -16.9788
            30  O1a O    28.7222  -23.0804
            31  N1b N    31.0928  -21.7375
            32  C1a C    32.2621  -21.0627
            33  O1a O    33.4089  -17.6508
            34  N1a N    31.0708  -13.5890
            35  C1b C    28.7446  -14.9575
            36  O1a O    33.4089  -14.9510
            37  O1a O    27.5974  -15.6197
BOND        40
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1 #Up
            8     8   7 1 #Up
            9     8   9 1
            10    8  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    9  13 1
            15   11  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   12  17 1
            20   19  20 1
            21   20  18 1 #Up
            22    2  21 1 #Up
            23    1  22 1 #Down
            24    3  23 1 #Down
            25    5  24 1 #Down
            26    9  25 1 #Down
            27   16  18 1 #Down
            28   19  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   20  29 1
            33   14  30 1 #Up
            34   15  31 1 #Up
            35   31  32 1
            36   19  33 1 #Up
            37   27  34 1 #Up
            38   28  35 1 #Down
            39   26  36 1 #Down
            40   35  37 1


entry: C01557
name: --- - Bergapten - 5-Methoxypsoralen - O-Methylbergaptol - 5-Methoxyfuranocoumarin
formula: C12H8O4
kcf:
ATOM        16
            1   C8y C    22.5792  -16.5447
            2   C8y C    21.3616  -15.8498
            3   C8y C    22.5792  -17.9472
            4   C8x C    23.7969  -15.8308
            5   C8y C    20.1631  -16.5447
            6   O2a O    21.3616  -14.4601
            7   C8x C    21.3616  -18.6549
            8   O7x O    23.8032  -18.6484
            9   C8x C    25.0208  -16.5320
            10  C8y C    20.1631  -17.9472
            11  C8x C    18.8307  -16.1177
            12  C1a C    22.5601  -13.7654
            13  C8y C    25.0272  -17.9472
            14  O2x O    18.8307  -18.3744
            15  C8x C    18.0149  -17.2332
            16  O7x O    26.2320  -18.6421
BOND        18
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    8  13 1
            13   10  14 1
            14   11  15 2
            15   13  16 2
            16    7  10 2
            17    9  13 1
            18   14  15 1


entry: C01558
name: --- - Bile salt - Bile acid
formula: C24H40O5
kcf:
ATOM        29
            1   C1y C    21.5667  -17.8557
            2   C1y C    22.7606  -17.1566
            3   C1y C    20.3787  -17.1753
            4   C1y C    21.5791  -19.2292
            5   C1z C    22.7668  -15.7832
            6   C1x C    25.0790  -17.1689
            7   C1z C    19.2032  -17.8619
            8   C1x C    20.3664  -15.7956
            9   C1x C    20.3912  -19.9096
            10  O1a O    22.7420  -19.9036
            11  C1y C    23.9610  -15.0903
            12  C1y C    21.5604  -15.0963
            13  C1a C    23.1806  -14.5741
            14  C1x C    25.1239  -15.7647
            15  C1y C    19.2032  -19.2230
            16  C1x C    18.0217  -17.1938
            17  C1a C    19.1847  -16.5195
            18  C1c C    23.9670  -13.5391
            19  O1a O    20.3643  -14.3140
            20  C1x C    18.0217  -19.9096
            21  C1x C    16.8524  -17.8619
            22  C1b C    25.1363  -12.8709
            23  C1a C    22.8734  -12.5107
            24  C1y C    16.8524  -19.2230
            25  C1b C    26.2994  -13.5453
            26  O1a O    15.6892  -19.8911
            27  C6a C    27.4625  -12.8772
            28  O6a O    28.6255  -13.5578
            29  O6a O    27.4686  -11.5980
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Down
            10    5  11 1
            11    5  12 1
            12    5  13 1
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16    7  17 1
            17   11  18 1
            18   12  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   18  23 1
            23   20  24 1
            24   22  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   27  28 1
            28   27  29 2
            29    8  12 1
            30    9  15 1
            31   11  14 1
            32   21  24 1


entry: C01560
name: --- - C-Protein
formula: C3H4N2O2R2
kcf:
ATOM        9
            1   C5a C     0.7345    0.1862
            2   C1b C     0.1276   -0.1690
            3   N1b N     1.4690   -0.2310
            4   O5a O     0.7345    0.8897
            5   N1b N    -0.8172    0.1207
            6   R   R     2.6552    0.2517
            7   C5a C    -1.4310   -0.2310
            8   O5a O    -1.4310   -0.9379
            9   R   R    -2.0379    0.1207
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     7   8 2
            8     7   9 1


entry: C01561
name: --- - Calcidiol - 25-Hydroxyvitamin D3 - Calcifediol - Calcifediol anhydrous
formula: C27H44O2
kcf:
ATOM        29
            1   C1x C    18.5086  -16.5349
            2   C1y C    18.5086  -17.9020
            3   C1x C    19.6953  -18.5854
            4   C2y C    20.8752  -17.9020
            5   C2y C    20.8752  -16.5349
            6   C1x C    19.6953  -15.8514
            7   C1x C    22.0690  -14.4500
            8   C1x C    22.0690  -15.8169
            9   C2y C    23.2557  -16.5004
            10  C1x C    23.2557  -13.7665
            11  C1z C    24.4354  -14.4500
            12  C1y C    24.4297  -15.8169
            13  C1x C    26.7973  -15.8270
            14  C1x C    26.8032  -14.4600
            15  C1y C    25.6224  -13.7716
            16  C1c C    25.6281  -12.4046
            17  C1b C    26.8052  -11.7230
            18  C1b C    27.9858  -12.4065
            19  C1b C    29.1664  -11.7298
            20  C1d C    30.3470  -12.4132
            21  C2b C    22.0768  -18.5538
            22  C1a C    24.4234  -13.0830
            23  C1a C    24.4452  -11.7193
            24  C2b C    23.2256  -17.8489
            25  O1a O    17.3251  -18.5859
            26  C2a C    20.8677  -15.1611
            27  C1a C    31.5798  -11.7035
            28  C1a C    30.3456  -13.7923
            29  O1a O    31.5537  -13.1100
BOND        31
            1     2   3 1
            2    15  16 1
            3     3   4 1
            4    16  17 1
            5     7   8 1
            6    17  18 1
            7     8   9 1
            8    18  19 1
            9     9  12 1
            10   19  20 1
            11    9  24 2
            12   11  10 1
            13   24  21 1
            14   10   7 1
            15    4   5 1
            16   11  22 1 #Up
            17    5   6 1
            18   16  23 1 #Down
            19    6   1 1
            20    1   2 1
            21   11  12 1
            22   13  14 1
            23   21   4 2
            24   14  15 1
            25   15  11 1
            26    2  25 1 #Up
            27   12  13 1
            28    5  26 2
            29   20  27 1
            30   20  28 1
            31   20  29 1


entry: C01562
name: --- - Calycosin
formula: C16H12O5
kcf:
ATOM        21
            1   C8y C    22.1968  -16.5342
            2   C8y C    23.3995  -15.8371
            3   C8y C    20.9685  -15.8306
            4   C8x C    22.2096  -17.9543
            5   C8x C    24.6148  -16.5214
            6   C8x C    23.3995  -14.4489
            7   C8y C    19.7530  -16.5470
            8   O5x O    21.0322  -14.6461
            9   O2x O    20.9813  -18.6582
            10  C8y C    25.8175  -15.8306
            11  C8x C    24.5957  -13.7452
            12  C8y C    19.7530  -17.9480
            13  C8x C    18.5312  -15.8499
            14  C8y C    25.8047  -14.4361
            15  O1a O    27.0265  -16.5214
            16  C8x C    18.5312  -18.6645
            17  C8x C    17.3285  -16.5470
            18  O2a O    27.0009  -13.7259
            19  C8y C    17.3285  -17.9480
            20  C1a C    28.2164  -14.4168
            21  O1a O    16.1195  -18.6389
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 2
            12    7  13 1
            13   10  14 1
            14   10  15 1
            15   12  16 1
            16   13  17 2
            17   14  18 1
            18   16  19 2
            19   18  20 1
            20   19  21 1
            21    9  12 1
            22   11  14 2
            23   17  19 1


entry: C01563
name: --- - Carbamate - Carbamic acid - Aminoformic acid
formula: CH3NO2
kcf:
ATOM        4
            1   C6a C    22.1200  -16.5200
            2   N1a N    20.9083  -17.2226
            3   O6a O    23.3317  -17.2226
            4   O6a O    22.1200  -15.1214
BOND        3
            1     1   2 1
            2     1   3 1
            3     1   4 2


entry: C01564
name: --- - Cetraxate
formula: C17H23NO4
kcf:
ATOM        22
            1   C1y C    24.1242  -17.0073
            2   C1x C    24.1242  -18.4084
            3   C1x C    22.9078  -19.1090
            4   C1y C    21.6986  -18.4084
            5   C1x C    21.6986  -17.0073
            6   C1x C    22.9078  -16.3067
            7   C1b C    20.4846  -19.1080
            8   N1a N    19.2718  -18.4066
            9   C7a C    25.3373  -16.3061
            10  O7a O    26.5509  -17.0059
            11  O7a O    25.3365  -14.9049
            12  C8y C    27.7641  -16.3049
            13  C8x C    28.9714  -17.0044
            14  C8x C    30.1846  -16.3032
            15  C8y C    30.1839  -14.9020
            16  C8x C    28.9701  -14.2021
            17  C8x C    27.7570  -14.9032
            18  C1b C    31.3918  -14.1979
            19  C1b C    32.6018  -14.8913
            20  C6a C    33.8119  -14.1908
            21  O6a O    35.0220  -14.8844
            22  O6a O    33.8089  -12.7896
BOND        23
            1     9  11 2
            2     5   6 1
            3    10  12 1
            4     6   1 1
            5     4   7 1 #Down
            6     1   2 1
            7     7   8 1
            8    12  13 2
            9    13  14 1
            10   14  15 2
            11   15  16 1
            12   16  17 2
            13   17  12 1
            14    2   3 1
            15   15  18 1
            16    1   9 1 #Up
            17   18  19 1
            18    3   4 1
            19   19  20 1
            20    9  10 1
            21   20  21 1
            22    4   5 1
            23   20  22 2


entry: C01566
name: --- - Cyanamide - Carbodiimide
formula: CH2N2
kcf:
ATOM        3
            1   C3b C    22.1200  -16.1700
            2   N1a N    20.9089  -16.8722
            3   N3a N    23.3311  -15.4678
BOND        2
            1     1   2 1
            2     1   3 3


entry: C01567
name: --- - Cytomycin
formula: C17H23N7O5
kcf:
ATOM        29
            1   C1y C     1.5276    0.5138
            2   N4y N     2.1759    1.8069
            3   O2x O     0.8690    0.8897
            4   C2x C     1.5276   -0.2448
            5   C8y C     1.5241    2.1897
            6   C8x C     2.8310    2.1897
            7   C1y C     0.2207    0.5138
            8   C2x C     0.8690   -0.6276
            9   N5x N     1.5241    2.9483
            10  O5x O     0.8724    1.8172
            11  C8x C     2.8310    2.9483
            12  C1y C     0.2207   -0.2448
            13  C6a C    -0.4276    0.8897
            14  C8y C     2.1759    3.3241
            15  N1b N    -0.6207   -1.0138
            16  O6a O    -0.4276    1.6379
            17  O6a O    -1.0759    0.5138
            18  N1a N     2.1724    4.0724
            19  C5a C    -1.3000   -0.6414
            20  C1b C    -1.9483   -1.0172
            21  O5a O    -1.3035    0.1069
            22  C1y C    -1.9448   -1.7690
            23  N1x N    -1.2897   -2.1448
            24  C1x C    -2.5966   -2.1448
            25  C2y C    -1.2897   -2.9035
            26  C1x C    -2.5966   -2.9035
            27  N1y N    -1.9448   -3.2862
            28  N2a N    -0.6379   -3.2759
            29  C1a C    -1.9517   -4.1517
BOND        31
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1
            12    7  13 1 #Up
            13    9  14 2
            14   12  15 1 #Down
            15   13  16 1
            16   13  17 2
            17   14  18 1
            18   15  19 1
            19   19  20 1
            20   19  21 2
            21   20  22 1
            22   22  23 1
            23   22  24 1
            24   23  25 1
            25   24  26 1
            26   25  27 1
            27   25  28 2
            28   27  29 1
            29    8  12 1
            30   11  14 1
            31   26  27 1


entry: C01569
name: --- - D-Apiitol - 3-(Hydroxymethyl)erythritol
formula: C5H12O4
kcf:
ATOM        9
            1   C1c C    -0.0448   -0.3966
            2   C1c C     0.3690    0.3207
            3   C1b C     0.3724   -1.1138
            4   C1b C    -0.8724   -0.4000
            5   C1b C    -0.0483    1.0310
            6   O1a O     1.1966    0.3207
            7   O1a O    -0.0414   -1.8310
            8   O1a O    -1.2931    0.3172
            9   O1a O     0.3586    1.7483
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1


entry: C01570
name: --- - D-Leucine - D-2-Amino-4-methylvaleric acid
formula: C6H13NO2
kcf:
ATOM        9
            1   C1c C    25.0843  -19.3782
            2   C1b C    26.2782  -18.6793
            3   C6a C    23.8729  -18.6793
            4   N1a N    25.0667  -20.8749
            5   C1c C    27.4837  -19.3782
            6   O6a O    22.6732  -19.3782
            7   O6a O    23.8729  -17.3049
            8   C1a C    28.7416  -18.8133
            9   C1a C    27.5011  -20.7642
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     5   9 1


entry: C01571
name: --- - Decanoic acid - Decanoate - Decylic acid - n-Capric acid
formula: C10H20O2
kcf:
ATOM        12
            1   C1b C    -0.4759   -0.2759
            2   C1b C     0.2379    0.1379
            3   C1b C    -1.1897    0.1379
            4   C1b C     0.9552   -0.2759
            5   C1b C    -1.9069   -0.2759
            6   C1b C     1.6655    0.1379
            7   C6a C    -2.6207    0.1379
            8   C1b C     2.3828   -0.2759
            9   O6a O    -3.3345   -0.2759
            10  O6a O    -2.6207    0.9621
            11  C1b C     3.0966    0.1379
            12  C1a C     3.8103   -0.2759
BOND        11
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 2
            10    8  11 1
            11   11  12 1


entry: C01572
name: --- - Digallate - Digallic acid
formula: C14H10O9
kcf:
ATOM        23
            1   C8y C    24.1763  -15.5074
            2   C8x C    24.8943  -16.7192
            3   O7a O    22.7851  -15.5711
            4   C8y C    24.8624  -14.2894
            5   C8y C    26.2919  -16.7192
            6   C7a C    21.3941  -15.5711
            7   C8y C    26.2727  -14.2701
            8   O1a O    24.1507  -13.1605
            9   C8x C    26.9844  -15.4882
            10  C6a C    26.9970  -17.8543
            11  C8y C    19.9964  -15.5202
            12  O7a O    21.3876  -14.2498
            13  O1a O    26.9522  -13.1285
            14  O6a O    26.1647  -19.2061
            15  O6a O    28.3947  -17.8414
            16  C8x C    19.3040  -16.8211
            17  C8x C    19.2849  -14.3723
            18  C8y C    17.9065  -16.8211
            19  C8y C    17.8744  -14.3914
            20  C8y C    17.1885  -15.6030
            21  O1a O    17.0742  -18.1728
            22  O1a O    17.1629  -13.2626
            23  O1a O    15.7973  -15.6159
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 2
            12    7  13 1
            13   10  14 1
            14   10  15 2
            15   11  16 1
            16   11  17 2
            17   16  18 2
            18   17  19 1
            19   18  20 1
            20   18  21 1
            21   19  22 1
            22   20  23 1
            23    7   9 2
            24   19  20 2


entry: C01575
name: --- - Ephedrine - (-)-Ephedrine - L-Ephedrine
formula: C10H15NO
kcf:
ATOM        12
            1   C8x C    18.1508  -17.0380
            2   C8x C    18.1508  -18.4401
            3   C8x C    19.3680  -19.1412
            4   C8x C    20.5781  -18.4401
            5   C8y C    20.5781  -17.0380
            6   C8x C    19.3680  -16.3369
            7   C1c C    21.7836  -16.3369
            8   C1c C    22.9945  -17.0308
            9   N1b N    24.2054  -16.3298
            10  C1a C    25.4164  -17.0237
            11  O1a O    21.7791  -14.9348
            12  C1a C    22.9975  -18.4330
BOND        12
            1     6   1 1
            2     5   7 1
            3     1   2 2
            4     7   8 1
            5     2   3 1
            6     8   9 1
            7     3   4 2
            8     9  10 1
            9     4   5 1
            10    7  11 1 #Up
            11    5   6 2
            12    8  12 1 #Up


entry: C01576
name: --- - Etoposide - VP-16
formula: C29H32O13
kcf:
ATOM        42
            1   C8y C    29.4809  -14.9293
            2   C8y C    29.4809  -16.3307
            3   C8x C    30.6945  -17.0314
            4   C8y C    31.9082  -16.3307
            5   C8y C    31.9082  -14.9293
            6   C8x C    30.6945  -14.2286
            7   C1y C    33.1218  -17.0314
            8   C1y C    34.3354  -16.3307
            9   C1y C    34.3354  -14.9293
            10  C1y C    33.1218  -14.2286
            11  O2x O    28.1480  -14.4963
            12  C1x C    27.3243  -15.6300
            13  O2x O    28.1480  -16.7638
            14  C7x C    35.6682  -16.7638
            15  O7x O    36.4920  -15.6300
            16  C1x C    35.6682  -14.4963
            17  O7x O    36.0954  -18.0789
            18  C8y C    33.1218  -18.4328
            19  C8x C    31.9102  -19.1323
            20  C8y C    31.9102  -20.5337
            21  C8y C    33.1238  -21.2344
            22  C8y C    34.3354  -20.5349
            23  C8x C    34.3354  -19.1335
            24  O2a O    30.7135  -21.2248
            25  O2a O    35.5342  -21.2271
            26  C1a C    36.7237  -20.5404
            27  C1a C    29.5260  -20.5393
            28  O1a O    33.1238  -22.6370
            29  O2a O    33.1218  -12.8272
            30  C1y C    31.9102  -12.1277
            31  C1y C    31.9102  -10.7253
            32  C1y C    30.6965  -10.0246
            33  C1y C    29.4829  -10.7253
            34  C1y C    29.4829  -12.1277
            35  O2x O    30.6966  -12.8284
            36  O2x O    28.2692  -10.0246
            37  C1y C    27.0555  -10.7253
            38  O2x O    27.0555  -12.1277
            39  C1x C    28.2692  -12.8284
            40  O1a O    30.6965   -8.6232
            41  C1a C    25.8216  -10.0127
            42  O1a O    33.1411  -10.0144
BOND        48
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    1  11 1
            13   11  12 1
            14   12  13 1
            15    2  13 1
            16    8  14 1
            17   14  15 1
            18   15  16 1
            19    9  16 1
            20   14  17 2
            21    7  18 1 #Down
            22   18  19 2
            23   19  20 1
            24   20  21 2
            25   21  22 1
            26   22  23 2
            27   18  23 1
            28   20  24 1
            29   22  25 1
            30   25  26 1
            31   24  27 1
            32   21  28 1
            33   10  29 1 #Up
            34   30  29 1 #Up
            35   30  31 1
            36   31  32 1
            37   32  33 1
            38   33  34 1
            39   34  35 1
            40   30  35 1
            41   33  36 1
            42   36  37 1
            43   37  38 1
            44   38  39 1
            45   34  39 1
            46   32  40 1 #Up
            47   37  41 1 #Up
            48   31  42 1 #Up


entry: C01581
name: --- - GDPhexose
formula: C16H25N5O16P2
kcf:
ATOM        39
            1   N4y N     3.4172    1.2690
            2   C8y C     2.7000    1.5000
            3   C1y C     3.4138   -0.2241
            4   C8x C     3.8621    1.8759
            5   C8y C     2.7000    2.2586
            6   N5x N     2.0414    1.1172
            7   O2x O     2.7931    0.2241
            8   C1y C     3.1862   -0.9276
            9   N5x N     3.4207    2.4897
            10  C8y C     2.0414    2.6345
            11  C8y C     1.3931    1.5000
            12  C1y C     2.1931   -0.2138
            13  C1y C     2.4345   -0.9276
            14  O1a O     3.6310   -1.5310
            15  N4x N     1.3931    2.2586
            16  O5x O     2.0379    3.3828
            17  N1a N     0.7414    1.1276
            18  C1b C     1.4793    0.0138
            19  O1a O     2.0035   -1.5379
            20  O2b O     0.8241   -0.3552
            21  P1b P     0.0759   -0.3552
            22  O2c O    -0.6759   -0.3552
            23  O1c O     0.0931   -1.1310
            24  O3b O     0.0793    0.3966
            25  P1b P    -1.4241   -0.3552
            26  O2b O    -2.1724   -0.3552
            27  O1c O    -1.4069   -1.1621
            28  O3b O    -1.4207    0.3966
            29  C1y C    -2.8207   -0.7345
            30  O2x O    -3.4793   -0.3586
            31  C1y C    -2.8207   -1.4931
            32  C1y C    -4.1276   -0.7345
            33  C1y C    -3.4793   -1.8759
            34  O1a O    -2.1724   -1.8655
            35  C1y C    -4.1276   -1.4931
            36  C1b C    -4.7793   -0.3586
            37  O1a O    -3.4828   -2.6241
            38  O1a O    -4.7793   -1.8655
            39  O1a O    -4.7793    0.3897
BOND        42
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 1
            15   10  16 2
            16   11  17 1
            17   12  18 1 #Up
            18   13  19 1 #Down
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25   25  26 1
            26   25  27 1
            27   25  28 2
            28   26  29 1
            29   29  30 1
            30   29  31 1
            31   30  32 1
            32   31  33 1
            33   31  34 1
            34   32  35 1
            35   32  36 1 #Up
            36   33  37 1
            37   35  38 1
            38   36  39 1
            39    5   9 1
            40   11  15 1
            41   12  13 1
            42   33  35 1


entry: C01582
name: --- - Galactose
formula: C6H12O6
kcf:
ATOM        12
            1   C1y C    20.8467  -13.5014
            2   C1y C    20.8467  -14.8898
            3   O2x O    22.0496  -12.8104
            4   C1b C    19.6568  -12.8104
            5   C1y C    22.0496  -15.5936
            6   O1a O    19.6568  -15.6632
            7   C1y C    23.2653  -13.5014
            8   O1a O    18.5883  -13.7061
            9   C1y C    23.2653  -14.8898
            10  O1a O    22.0496  -17.0515
            11  O1a O    24.4745  -12.8104
            12  O1a O    24.4745  -15.5936
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Down
            11    9  12 1 #Down
            12    7   9 1


entry: C01585
name: --- - Hexanoic acid - Hexanoate - Hexylic acid - n-Caproic acid
formula: C6H12O2
kcf:
ATOM        8
            1   C1b C    -0.5345   -0.3103
            2   C1b C     0.1759    0.1034
            3   C6a C    -1.2517    0.1034
            4   C1b C     0.8931   -0.3103
            5   O6a O    -1.9621   -0.3103
            6   O6a O    -1.2517    0.9276
            7   C1b C     1.6069    0.1034
            8   C1a C     2.3207   -0.3103
BOND        7
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     7   8 1


entry: C01586
name: --- - Hippurate - Hippuric acid - N-Benzoylglycine - Benzoylaminoacetic acid
formula: C9H9NO3
kcf:
ATOM        13
            1   C8y C    19.9761  -16.5354
            2   C5a C    19.9698  -15.2046
            3   C8x C    18.8168  -17.2041
            4   C8x C    21.1415  -17.2041
            5   N1b N    21.7165  -14.3162
            6   O5a O    18.8106  -14.5420
            7   C8x C    18.8168  -18.5535
            8   C8x C    21.1415  -18.5535
            9   C1b C    22.8697  -15.1247
            10  C8x C    19.9761  -19.2344
            11  C6a C    24.0289  -14.4562
            12  O6a O    25.1761  -15.1309
            13  O6a O    23.9897  -13.2344
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     7  10 2
            10    9  11 1
            11   11  12 1
            12   11  13 2
            13    8  10 1


entry: C01588
name: --- - Ibuprofen
formula: C13H18O2
kcf:
ATOM        15
            1   O6a O    26.6332  -16.3239
            2   C6a C    25.4211  -17.0246
            3   C1c C    24.2081  -16.3251
            4   O6a O    25.4217  -18.4247
            5   C8y C    22.9960  -17.0258
            6   C8x C    21.7888  -16.3235
            7   C8x C    20.5768  -17.0243
            8   C8y C    20.5774  -18.4244
            9   C8x C    21.7903  -19.1237
            10  C8x C    23.0023  -18.4229
            11  C1b C    19.3652  -19.1249
            12  C1c C    18.1523  -18.4256
            13  C1a C    16.9402  -19.1262
            14  C1a C    18.1516  -17.0255
            15  C1a C    24.2073  -14.9197
BOND        15
            1     2   4 2
            2     3   5 1
            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     8  11 1
            10    1   2 1
            11   11  12 1
            12   12  13 1
            13    2   3 1
            14   12  14 1
            15    3  15 1


entry: C01589
name: --- - Imidazole - Glyoxaline - 1,3-Diazole
formula: C3H4N2
kcf:
ATOM        5
            1   C8x C    21.0635  -15.8748
            2   C8x C    21.0635  -17.0941
            3   N4x N    22.1200  -15.2566
            4   N5x N    23.1765  -17.0941
            5   C8x C    23.1765  -15.8748
BOND        5
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   5 2


entry: C01590
name: --- - Kievitone
formula: C20H20O6
kcf:
ATOM        26
            1   C8y C    -0.7724   -0.3828
            2   C8y C    -0.7724    0.4483
            3   C5x C    -0.0690   -0.7828
            4   C8y C    -1.4793   -0.7828
            5   C8y C    -1.4793    0.8759
            6   O2x O    -0.0690    0.8759
            7   C1y C     0.6724   -0.3828
            8   O5x O    -0.0690   -1.6069
            9   C8x C    -2.1828   -0.3828
            10  O1a O    -1.4793   -1.5931
            11  C8y C    -2.1828    0.4828
            12  C1b C    -1.4793    1.6965
            13  C1x C     0.6724    0.4828
            14  C8y C     1.3759   -0.8138
            15  O1a O    -2.8931    0.9069
            16  C2b C    -0.7724    2.0966
            17  C8y C     1.3759   -1.6483
            18  C8x C     2.0862   -0.3828
            19  C2c C    -0.7724    2.9172
            20  C8x C     2.0862   -2.0414
            21  O1a O     0.6414   -2.0690
            22  C8x C     2.8207   -0.7828
            23  C1a C    -0.0621    3.3241
            24  C1a C    -1.4793    3.2966
            25  C8y C     2.7862   -1.6483
            26  O1a O     3.4931   -2.1034
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14   11  15 1
            15   12  16 1
            16   14  17 2
            17   14  18 1
            18   16  19 2
            19   17  20 1
            20   17  21 1
            21   18  22 2
            22   19  23 1
            23   19  24 1
            24   20  25 2
            25   25  26 1
            26    7  13 1
            27    9  11 2
            28   22  25 1


entry: C01591
name: --- - Leupeptin
formula: C20H38N6O4
kcf:
ATOM        30
            1   C1c C    -0.6931   -0.2897
            2   N1b N    -1.4069    0.1241
            3   C5a C     0.0241    0.1241
            4   C1b C    -0.6931   -1.1172
            5   C5a C    -2.1241   -0.2897
            6   N1b N     0.7414   -0.2897
            7   O5a O     0.0241    0.9517
            8   C1c C     0.0241   -1.5345
            9   C1c C    -2.8414    0.1241
            10  O5a O    -2.1241   -1.1172
            11  C1c C     1.4552    0.1241
            12  C1a C     0.7414   -1.1138
            13  C1a C     0.0276   -2.3655
            14  C1b C    -2.8414    0.9517
            15  N1b N    -3.5586   -0.2897
            16  C1b C     2.1724   -0.2897
            17  C4a C     1.4552    0.9517
            18  C1c C    -2.1241    1.3690
            19  C5a C    -4.2759    0.1241
            20  C1b C     2.8862    0.1241
            21  O4a O     2.1724    1.3690
            22  C1a C    -2.1241    2.1966
            23  C1a C    -1.4069    0.9552
            24  C1a C    -4.9862   -0.2897
            25  O5a O    -4.2759    0.9517
            26  C1b C     3.6034   -0.2897
            27  N1b N     4.3207    0.1241
            28  C2c C     5.0379   -0.2897
            29  N1a N     5.0379   -1.1172
            30  N2a N     5.7552    0.1241
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    8  12 1
            12    8  13 1
            13    9  14 1
            14    9  15 1 #Up
            15   11  16 1
            16   11  17 1
            17   14  18 1
            18   15  19 1
            19   16  20 1
            20   17  21 2
            21   18  22 1
            22   18  23 1
            23   19  24 1
            24   19  25 2
            25   20  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   28  30 2


entry: C01592
name: --- - Licodione
formula: C15H12O5
kcf:
ATOM        20
            1   C8y C    20.3333  -15.1493
            2   C5a C    21.5508  -14.4317
            3   C8y C    19.1096  -14.4508
            4   C8x C    20.3333  -16.5589
            5   C1b C    22.7809  -15.1430
            6   O5a O    21.5443  -13.2513
            7   C8x C    17.9050  -15.1493
            8   O1a O    19.1031  -13.2006
            9   C8x C    19.1096  -17.2702
            10  C5a C    22.7237  -16.5654
            11  C8y C    17.9050  -16.5589
            12  C8y C    23.9983  -17.2637
            13  O5a O    21.5892  -17.2637
            14  O1a O    16.6940  -17.2509
            15  C8x C    24.0048  -18.6541
            16  C8x C    25.2029  -16.5717
            17  C8x C    25.2029  -19.3589
            18  C8x C    26.4075  -17.2574
            19  C8y C    26.4139  -18.6541
            20  O1a O    27.6248  -19.3461
BOND        21
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    7  11 2
            11   10  12 1
            12   10  13 2
            13   11  14 1
            14   12  15 2
            15   12  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   19  20 1
            20    9  11 1
            21   18  19 1


entry: C01593
name: --- - Limonoate
formula: C26H34O10
kcf:
ATOM        36
            1   C1z C    23.4820  -16.8495
            2   C1z C    22.2904  -17.5582
            3   C1y C    24.6928  -17.5456
            4   C1z C    23.4820  -15.4694
            5   O2x O    23.4571  -18.4166
            6   C1y C    21.0924  -16.8744
            7   C5x C    22.2904  -18.9319
            8   C1a C    21.7555  -16.1543
            9   C6a C    26.0412  -17.1757
            10  C1x C    22.2715  -14.7859
            11  C1c C    24.6864  -14.7608
            12  C1a C    23.3503  -13.8513
            13  C1z C    19.9132  -17.5582
            14  C1x C    21.0473  -15.3754
            15  C1x C    21.0924  -19.6344
            16  O5x O    23.4695  -19.7555
            17  O6a O    26.9373  -16.3370
            18  O6a O    27.0637  -18.2230
            19  C8y C    24.6802  -13.3996
            20  O1a O    25.7591  -15.3252
            21  C1y C    19.9132  -18.9319
            22  C1y C    18.5897  -17.2133
            23  C1b C    20.8729  -16.5608
            24  C8x C    23.8773  -12.2895
            25  C8x C    25.9848  -12.9794
            26  C1z C    18.6650  -19.4712
            27  O2x O    17.7806  -18.3996
            28  C1b C    18.0033  -15.9534
            29  O1a O    20.4840  -15.3773
            30  C8x C    24.6928  -11.1917
            31  O2x O    25.9786  -11.6182
            32  C1a C    18.6650  -21.2349
            33  C1a C    17.2944  -19.9218
            34  C6a C    18.6913  -14.8997
            35  O6a O    18.4403  -13.6640
            36  O6a O    19.8893  -14.2474
BOND        40
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    4  12 1 #Down
            12    6  13 1
            13    6  14 1
            14    7  15 1
            15    7  16 2
            16    9  17 1
            17    9  18 2
            18   11  19 1 #Down
            19   11  20 1
            20   13  21 1
            21   13  22 1
            22   13  23 1 #Up
            23   19  24 1
            24   19  25 2
            25   21  26 1
            26   22  27 1
            27   22  28 1
            28   23  29 1
            29   24  30 2
            30   25  31 1
            31   26  32 1 #Down
            32   26  33 1 #Up
            33   28  34 1
            34   34  35 1
            35   34  36 2
            36    3   5 1 #Up
            37   10  14 1
            38   15  21 1
            39   26  27 1
            40   30  31 1


entry: C01594
name: --- - Linamarin
formula: C10H17NO6
kcf:
ATOM        17
            1   C1y C    22.4730  -15.4493
            2   O2x O    21.2468  -14.7459
            3   C1y C    22.4730  -16.8495
            4   O2a O    23.8962  -13.9759
            5   C1y C    20.0273  -15.4493
            6   C1y C    21.2468  -17.5529
            7   O1a O    23.6862  -17.5529
            8   C1d C    25.3029  -13.9759
            9   C1y C    20.0273  -16.8495
            10  C1b C    18.8270  -14.7459
            11  O1a O    21.2468  -19.0933
            12  C3b C    25.2458  -15.3246
            13  C1a C    25.3029  -12.5692
            14  C1a C    26.6332  -13.9759
            15  O1a O    18.8270  -17.5529
            16  O1a O    17.7494  -15.6494
            17  N3a N    25.3287  -16.7249
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    8  13 1
            13    8  14 1
            14    9  15 1 #Down
            15   10  16 1
            16   12  17 3
            17    6   9 1


entry: C01595
formula: C18H32O2
name:
--- 
- Linoleate
- Linoleic acid
- (9Z,12Z)-Octadecadienoic acid
- 9-cis,12-cis-Octadecadienoate
- 9-cis,12-cis-Octadecadienoic acid

kcf:
ATOM        20
            1   C1b C    22.5431  -15.9953
            2   C1b C    21.3127  -15.2911
            3   C1b C    20.0758  -16.0016
            4   C6a C    18.8452  -15.2976
            5   O6a O    17.6084  -16.0080
            6   O6a O    18.8388  -13.8830
            7   C2b C    23.4551  -15.2722
            8   C2b C    24.8759  -15.2722
            9   C1b C    26.1254  -15.9445
            10  C2b C    27.3558  -15.2341
            11  C2b C    28.7768  -15.2341
            12  C1b C    30.0263  -15.9127
            13  C1b C    31.2222  -15.2038
            14  C1b C    32.4519  -15.9137
            15  C1b C    33.6815  -15.2038
            16  C1a C    34.8794  -15.8953
            17  C1b C    21.3127  -15.2911
            18  C1b C    20.0758  -16.0016
            19  C1b C    21.3127  -15.2911
            20  C1b C    20.0758  -16.0016
BOND        19
            1     4   5 1
            2     4   6 2
            3     7   8 2
            4     8   9 1
            5     9  10 1
            6    10  11 2
            7    11  12 1
            8     1   7 1
            9    12  13 1
            10   13  14 1
            11   14  15 1
            12   15  16 1
            13    1   2 1
            14    2   3 1
            15    3  17 1
            16   17  18 1
            17   18  19 1
            18   19  20 1
            19   20   4 1


entry: C01596
name: --- - Maleamate - Maleamic acid
formula: C4H5NO3
kcf:
ATOM        8
            1   C5a C    23.5222  -16.1830
            2   C2b C    22.8341  -14.8795
            3   N1a N    24.9309  -16.2024
            4   O5a O    22.7951  -17.3969
            5   C2b C    21.4189  -14.9301
            6   C6a C    20.6983  -16.1440
            7   O6a O    19.3741  -16.1636
            8   O6a O    21.3864  -17.3775
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     5   6 1
            6     6   7 1
            7     6   8 2


entry: C01598
name: --- - Melatonin - N-Acetyl-5-methoxytryptamine
formula: C13H16N2O2
kcf:
ATOM        17
            1   C8y C    20.6008  -16.1246
            2   C8y C    20.6008  -14.7715
            3   C8y C    22.9442  -16.1246
            4   C8x C    19.4261  -16.8074
            5   N4x N    21.7693  -14.0950
            6   C8x C    19.4261  -14.1010
            7   C8x C    22.9442  -14.7715
            8   C1b C    23.8153  -17.0718
            9   C8y C    18.2697  -16.1246
            10  C8x C    18.2697  -14.7715
            11  C1b C    25.0369  -16.6573
            12  O2a O    17.1073  -16.7889
            13  N1b N    26.1240  -17.6684
            14  C1a C    15.9509  -16.1123
            15  C5a C    27.4158  -17.2540
            16  C1a C    28.3629  -18.2711
            17  O5a O    27.9763  -16.0324
BOND        18
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     6  10 2
            10    8  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   15  16 1
            16   15  17 2
            17    5   7 1
            18    9  10 1


entry: C01600
name: --- - NDP-hexose
formula: C11H21O15P2R
kcf:
ATOM        29
            1   C1y C    -2.2724    0.1414
            2   O2x O    -2.9931    0.5552
            3   C1y C    -2.2724   -0.6862
            4   O2b O    -1.5621    0.5586
            5   C1y C    -3.7000    0.1414
            6   C1y C    -2.9931   -1.1069
            7   O1a O    -1.5586   -1.0931
            8   P1b P    -0.7379    0.5586
            9   C1y C    -3.7000   -0.6862
            10  C1b C    -4.4103    0.5552
            11  O1a O    -2.9931   -1.9276
            12  O2c O     0.0828    0.5586
            13  O1c O    -0.7379   -0.2586
            14  O3b O    -0.7379    1.3828
            15  O1a O    -4.4138   -1.0897
            16  O1a O    -5.1207    0.1414
            17  P1b P     0.9034    0.5586
            18  O2b O     1.7276    0.5586
            19  O1c O     0.9034   -0.2586
            20  O3b O     0.9034    1.3828
            21  C1b C     2.5414    0.5586
            22  C1y C     3.3276    0.3172
            23  O2x O     3.9862    0.7931
            24  C1y C     3.5862   -0.4621
            25  C1y C     4.6655    0.3034
            26  C1y C     4.4172   -0.4621
            27  O1a O     3.1138   -1.1310
            28  R   R     5.1345    1.2207
            29  O1a O     4.9034   -1.1241
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    8  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 1
            15   10  16 1
            16   12  17 1
            17   17  18 1
            18   17  19 1
            19   17  20 2
            20   18  21 1
            21   22  21 1 #Up
            22   22  23 1
            23   22  24 1
            24   23  25 1
            25   24  26 1
            26   24  27 1 #Down
            27   25  28 1 #Up
            28   26  29 1 #Down
            29    6   9 1
            30   25  26 1


entry: C01601
name: --- - Nonanoic acid - Nonanoate - Pelargonic acid
formula: C9H18O2
kcf:
ATOM        11
            1   C1b C    22.7588  -15.1015
            2   C1b C    21.5488  -15.8030
            3   C1b C    23.9755  -15.8030
            4   C1b C    20.3386  -15.1015
            5   C1b C    25.1855  -15.1015
            6   C1b C    19.1221  -15.8030
            7   C6a C    26.3956  -15.8030
            8   C1b C    17.9120  -15.1015
            9   O6a O    26.3956  -17.4798
            10  O6a O    27.6058  -15.0950
            11  C1a C    16.7018  -15.8030
BOND        10
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 2
            10    8  11 1


entry: C01602
name: --- - Ornithine - 2,5-Diaminovaleric acid - 2,5-Diaminopentanoic acid - 2,5-Diaminopentanoate
formula: C5H12N2O2
kcf:
ATOM        9
            1   C1c C    20.8885  -16.5491
            2   C6a C    19.6777  -15.8536
            3   C1b C    22.1057  -15.8536
            4   N1a N    20.8885  -18.0930
            5   O6a O    18.4671  -16.5556
            6   O6a O    19.6842  -14.4497
            7   C1b C    23.3164  -16.5491
            8   C1b C    24.5272  -15.8536
            9   N1a N    25.7444  -16.5491
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 1
            8     8   9 1


entry: C01604
name: --- - Phlorizin - Phlorhizin - Phloridzin
formula: C21H24O10
kcf:
ATOM        31
            1   C8y C    21.5371  -15.0853
            2   C8y C    20.3201  -15.7833
            3   C5a C    22.7477  -15.7833
            4   C8y C    21.5371  -13.6760
            5   O2a O    20.3138  -17.1098
            6   C8x C    19.1095  -15.0853
            7   C1b C    23.9519  -15.0916
            8   O5a O    22.7414  -17.1798
            9   C8x C    20.3201  -12.9651
            10  O1a O    22.7477  -12.9842
            11  C1y C    19.1095  -17.8779
            12  C8y C    19.1095  -13.6760
            13  C1b C    23.9583  -13.6953
            14  O2x O    17.8861  -17.1798
            15  C1y C    19.1095  -19.2870
            16  O1a O    17.8990  -12.9842
            17  C8y C    25.1625  -13.0098
            18  C1y C    16.6819  -17.8779
            19  C1y C    17.8861  -19.9981
            20  O1a O    20.3201  -19.9790
            21  C8x C    25.1625  -11.6007
            22  C8x C    26.3731  -13.7081
            23  C1y C    16.6819  -19.2870
            24  C1b C    15.4776  -17.1798
            25  O1a O    17.8861  -21.3944
            26  C8x C    26.3731  -10.8896
            27  C8x C    27.5901  -13.0098
            28  O1a O    15.4713  -19.9790
            29  O1a O    15.4776  -15.7898
            30  C8y C    27.5901  -11.6007
            31  O1a O    28.8007  -10.9090
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 2
            8     4   9 2
            9     4  10 1
            10   11   5 1 #Up
            11    6  12 2
            12    7  13 1
            13   11  14 1
            14   11  15 1
            15   12  16 1
            16   13  17 1
            17   14  18 1
            18   15  19 1
            19   15  20 1 #Down
            20   17  21 2
            21   17  22 1
            22   18  23 1
            23   18  24 1 #Up
            24   19  25 1 #Up
            25   21  26 1
            26   22  27 2
            27   23  28 1 #Down
            28   24  29 1
            29   26  30 2
            30   30  31 1
            31    9  12 1
            32   19  23 1
            33   27  30 1


entry: C01606
name: --- - Phthalate - Phthalic acid - 1,2-Benzenedicarboxylic acid
formula: C8H6O4
kcf:
ATOM        12
            1   C8y C    -0.1207   -0.4138
            2   C8y C    -0.1207    0.4138
            3   C8x C    -0.8310   -0.8241
            4   C6a C     0.5966   -0.8241
            5   C8x C    -0.8310    0.8241
            6   C6a C     0.5966    0.8241
            7   C8x C    -1.5483   -0.4138
            8   O6a O     1.3103   -0.4103
            9   O6a O     0.5966   -1.6483
            10  C8x C    -1.5483    0.4138
            11  O6a O     1.3103    0.4103
            12  O6a O     0.5966    1.6483
BOND        12
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 2
            12    7  10 2


entry: C01607
name: --- - Phytanate - Phytanic acid
formula: C20H40O2
kcf:
ATOM        22
            1   C1b C     1.3345   -0.4414
            2   C1c C     0.6207   -0.0276
            3   C1b C     2.0448   -0.0276
            4   C1b C    -0.0931   -0.4414
            5   C1a C     0.6207    0.8000
            6   C1b C     2.7655   -0.4414
            7   C1b C    -0.8103   -0.0276
            8   C1c C     3.4793   -0.0276
            9   C1b C    -1.5207   -0.4414
            10  C1b C     4.1931   -0.4310
            11  C1a C     3.4793    0.8000
            12  C1c C    -2.2379   -0.0276
            13  C6a C     4.8862    0.0172
            14  C1b C    -2.9517   -0.4414
            15  C1a C    -2.2379    0.8000
            16  O6a O     5.6207   -0.3655
            17  O6a O     4.8483    0.8379
            18  C1b C    -3.6655   -0.0276
            19  C1b C    -4.3828   -0.4414
            20  C1c C    -5.0931   -0.0276
            21  C1a C    -5.8103   -0.4414
            22  C1a C    -5.0931    0.8000
BOND        21
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   12  14 1
            14   12  15 1
            15   13  16 1
            16   13  17 2
            17   14  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1


entry: C01608
name: --- - Piroxicam
formula: C15H13N3O4S
kcf:
ATOM        23
            1   C8y C    21.6417  -19.0786
            2   C8y C    21.6417  -20.4557
            3   C8y C    22.8309  -18.3776
            4   C8x C    20.4462  -18.3965
            5   S2x S    22.8434  -21.1442
            6   C8x C    20.4462  -21.1504
            7   C8y C    24.0327  -19.0724
            8   O1a O    22.8247  -17.0194
            9   C8x C    19.2695  -19.0786
            10  N4y N    23.9752  -20.4619
            11  O3c O    21.2912  -22.1144
            12  O3c O    24.2329  -22.0643
            13  C8x C    19.2695  -20.4557
            14  C5a C    25.2092  -18.3840
            15  C1a C    25.2218  -21.1378
            16  O5a O    25.2031  -17.0257
            17  N1b N    26.3932  -19.0594
            18  C8y C    27.5703  -18.3716
            19  N5x N    28.7479  -19.0436
            20  C8x C    29.9249  -18.3558
            21  C8x C    29.9178  -16.9927
            22  C8x C    28.7338  -16.3171
            23  C8x C    27.5569  -17.0049
BOND        25
            1     3   8 1
            2     4   9 2
            3     5  10 1
            4     5  11 2
            5     5  12 2
            6     6  13 2
            7     7  14 1
            8    10  15 1
            9    14  16 2
            10    7  10 1
            11    9  13 1
            12   14  17 1
            13    1   2 2
            14   17  18 1
            15    1   3 1
            16    1   4 1
            17    2   5 1
            18    2   6 1
            19    3   7 2
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  18 1


entry: C01610
name: --- - Puromycin
formula: C22H29N7O5
kcf:
ATOM        34
            1   N4y N    25.3084  -15.5410
            2   C8y C    26.3782  -16.2893
            3   C1y C    24.0165  -15.9678
            4   C8x C    25.7937  -14.1381
            5   C8y C    27.6174  -15.3715
            6   N5x N    26.3726  -17.7158
            7   C1y C    23.5838  -17.2246
            8   O2x O    22.8766  -15.1085
            9   N5x N    27.2492  -14.1498
            10  C8y C    28.8802  -15.9327
            11  C8x C    27.7754  -18.3062
            12  C1y C    22.1926  -17.2246
            13  O1a O    24.2445  -18.3645
            14  C1y C    21.7658  -15.9095
            15  N5x N    28.9038  -17.4235
            16  N1c N    29.9907  -15.1027
            17  N1b N    21.3742  -18.3588
            18  C1b C    20.4330  -15.4709
            19  C1a C    31.2770  -15.6521
            20  C1a C    29.9671  -13.7113
            21  C5a C    22.0641  -19.5629
            22  O1a O    19.3924  -16.4064
            23  C1c C    21.3566  -20.7730
            24  O5a O    23.4611  -19.4989
            25  C1b C    22.0524  -21.9773
            26  C8y C    23.4494  -21.9773
            27  C8x C    24.1392  -23.1874
            28  C8x C    24.1509  -20.7789
            29  C8x C    25.5305  -23.1932
            30  C8x C    25.5422  -20.7789
            31  C8y C    26.2320  -21.9890
            32  O2a O    27.6291  -21.9948
            33  C1a C    28.3248  -20.7730
            34  N1a N    19.9595  -20.7673
BOND        37
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 1 #Down
            13    8  14 1
            14   10  15 2
            15   10  16 1
            16   12  17 1
            17   14  18 1 #Up
            18   16  19 1
            19   16  20 1
            20   17  21 1
            21   18  22 1
            22   21  23 1
            23   21  24 2
            24   23  25 1
            25   25  26 1
            26   26  27 2
            27   26  28 1
            28   27  29 1
            29   28  30 2
            30   29  31 2
            31   31  32 1
            32   32  33 1
            33    5   9 1
            34   11  15 1
            35   12  14 1
            36   30  31 1
            37   23  34 1 #Down


entry: C01612
name: --- - R-CHOH-R'
formula: CH2OR2
kcf:
ATOM        4
            1   C1c C     0.0000    0.0000
            2   O1a O     0.0000    0.8276
            3   R   R     0.7138   -0.4138
            4   R   R    -0.7138   -0.4138
BOND        3
            1     1   2 1
            2     1   3 1
            3     1   4 1


entry: C01613
name: --- - Stachyose
formula: C24H42O21
kcf:
ATOM        45
            1   C1z C     3.6483    1.3586
            2   O2a O     3.1345    0.8483
            3   O2x O     4.2345    1.7828
            4   C1y C     3.8724    0.6724
            5   C1b C     2.9621    1.5793
            6   C1y C     2.5138    0.4862
            7   C1y C     4.8207    1.3586
            8   C1y C     4.5966    0.6724
            9   O1a O     3.4517    0.0897
            10  O1a O     2.8103    2.2862
            11  O2x O     1.8828    0.8448
            12  C1y C     2.5138   -0.2379
            13  C1b C     5.5069    1.5793
            14  O1a O     5.0172    0.0897
            15  C1y C     1.2621    0.4793
            16  C1y C     1.8897   -0.6000
            17  O1a O     3.1414   -0.5966
            18  O1a O     6.0414    1.0966
            19  C1b C     0.6379    0.8379
            20  C1y C     1.2655   -0.2414
            21  O1a O     1.8931   -1.3207
            22  O2a O     0.0138    0.4759
            23  O1a O     0.6414   -0.6034
            24  C1y C    -0.6103    0.1172
            25  O2x O    -1.2310    0.4759
            26  C1y C    -0.6103   -0.6034
            27  C1y C    -1.8586    0.1172
            28  C1y C    -1.2310   -0.9655
            29  O1a O     0.0172   -0.9655
            30  C1b C    -2.4828    0.4793
            31  C1y C    -1.8586   -0.6034
            32  O1a O    -1.2310   -1.6862
            33  O2a O    -3.1069    0.1172
            34  O1a O    -2.4828   -0.9655
            35  C1y C    -3.7345   -0.2448
            36  O2x O    -4.3586    0.1172
            37  C1y C    -3.7345   -0.9655
            38  C1y C    -4.9828   -0.2448
            39  C1y C    -4.3586   -1.3276
            40  O1a O    -3.1103   -1.3241
            41  C1y C    -4.9828   -0.9655
            42  C1b C    -5.6103    0.1172
            43  O1a O    -4.3586   -2.0483
            44  O1a O    -5.6103   -1.3276
            45  O1a O    -6.2345   -0.2448
BOND        48
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     6   2 1 #Down
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 1 #Down
            13    8  14 1 #Up
            14   11  15 1
            15   12  16 1
            16   12  17 1 #Down
            17   13  18 1
            18   15  19 1 #Up
            19   15  20 1
            20   16  21 1 #Up
            21   19  22 1
            22   20  23 1 #Down
            23   24  22 1 #Down
            24   24  25 1
            25   24  26 1
            26   25  27 1
            27   26  28 1
            28   26  29 1 #Down
            29   27  30 1 #Up
            30   27  31 1
            31   28  32 1 #Up
            32   30  33 1
            33   31  34 1 #Up
            34   35  33 1 #Down
            35   35  36 1
            36   35  37 1
            37   36  38 1
            38   37  39 1
            39   37  40 1 #Down
            40   38  41 1
            41   38  42 1 #Up
            42   39  43 1 #Up
            43   41  44 1 #Up
            44   42  45 1
            45    7   8 1
            46   16  20 1
            47   28  31 1
            48   39  41 1


entry: C01614
name: --- - Sulfamate - Sulfamic acid - Amidosulfuric acid - Sulfamidic acid - Aminosulfonic acid
formula: NH2SO3R
kcf:
ATOM        6
            1   S4a S     5.1241  -12.1346
            2   N1b N     4.2398  -12.1346
            3   O1d O     5.1241  -12.9079
            4   O3c O     5.1138  -11.2917
            5   O3c O     5.8982  -12.1311
            6   R   R     3.3792  -12.1292
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     2   6 1


entry: C01615
name: --- - Sulfinate - Sulfinic acid
formula: HSO2R
kcf:
ATOM        4
            1   S4a S     0.0276    0.1862
            2   O1d O     0.0276   -0.5621
            3   O3c O     0.7724    0.1897
            4   R   R    -0.8276    0.1862
BOND        3
            1     1   2 1
            2     1   3 2
            3     1   4 1


entry: C01616
name: --- - Tauropine
formula: C5H11NO5S
kcf:
ATOM        12
            1   S4a S    24.8370  -17.0267
            2   C1b C    23.5062  -17.0329
            3   O1d O    24.8308  -18.4914
            4   O3c O    24.8826  -15.6259
            5   O3c O    26.1495  -17.0207
            6   C1b C    22.4318  -17.8203
            7   N1b N    20.7285  -17.1426
            8   C1c C    19.4559  -16.4899
            9   C6a C    19.4375  -15.0675
            10  C1a C    18.3326  -17.2347
            11  O6a O    20.6647  -14.2348
            12  O6a O    18.2227  -14.2189
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     8   7 1 #Up
            8     8   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 2


entry: C01617
formula: C15H12O7
name:
--- 
- Taxifolin
- Dihydroquercetin
- (+)-Dihydroquercetin
- (+)-Taxifolin
- trans-Dihydroquercetin

kcf:
ATOM        22
            1   C8y C     0.5798   -4.9283
            2   C8y C     0.5798   -4.1042
            3   C5x C     1.2936   -5.3421
            4   C8y C    -0.1374   -5.3421
            5   O2x O     1.2936   -3.6904
            6   C8x C    -0.1374   -3.6904
            7   C1y C     2.0074   -4.9283
            8   O5x O     1.2936   -6.1663
            9   C8x C    -0.8477   -4.9283
            10  O1a O    -0.1374   -6.1663
            11  C1y C     2.0074   -4.1042
            12  C8y C    -0.8477   -4.1042
            13  O1a O     2.7247   -5.3421
            14  C8y C     2.7247   -3.6904
            15  O1a O    -1.5650   -3.6904
            16  C8x C     2.7212   -2.8663
            17  C8x C     3.4350   -4.1042
            18  C8x C     3.4350   -2.4559
            19  C8y C     4.1523   -3.6939
            20  C8y C     4.1523   -2.8663
            21  O1a O     4.8661   -2.4559
            22  O1a O     4.8660   -4.1078
BOND        24
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1 #Up
            13   11  14 1 #Down
            14   12  15 1
            15   14  16 1
            16   14  17 2
            17   16  18 2
            18   17  19 1
            19   18  20 1
            20   20  21 1
            21    7  11 1
            22    9  12 1
            23   19  20 2
            24   19  22 1


entry: C01618
name: --- - Testolate
formula: C19H28O4
kcf:
ATOM        23
            1   C1y C     7.7941   -8.3772
            2   C1z C     7.0699   -8.7944
            3   C1y C     8.5044   -8.7944
            4   C1x C     7.7941   -7.5496
            5   C2y C     7.0699   -9.6323
            6   C1x C     6.3527   -8.3772
            7   C1a C     7.0699   -8.0151
            8   C1y C     9.2182   -8.3909
            9   C1x C     8.5044   -9.6323
            10  C1x C     8.5044   -7.1565
            11  C1x C     7.7941  -10.0461
            12  C2x C     6.3527  -10.0461
            13  C1x C     5.6389   -8.7944
            14  C1z C     9.2182   -7.5806
            15  C1b C     9.9355   -8.8082
            16  C5x C     5.6389   -9.6323
            17  O1a O     9.9286   -7.1668
            18  C1a C     9.2182   -6.7289
            19  O5x O     4.9355  -10.0496
            20  C1b C     9.9333   -9.6250
            21  C6a C    10.6458  -10.0333
            22  O6a O    10.6458  -10.8542
            23  O6a O    11.3596   -9.6197
BOND        25
            1     2   5 1
            2     2   6 1
            3     2   7 1 #Up
            4     3   8 1
            5     3   9 1
            6     4  10 1
            7     5  11 1
            8     5  12 2
            9     6  13 1
            10    8  14 1
            11    8  15 1
            12   12  16 1
            13   14  17 1
            14   14  18 1 #Up
            15   16  19 2
            16    9  11 1
            17   10  14 1
            18   13  16 1
            19   15  20 1
            20    1   2 1
            21   20  21 1
            22    1   3 1
            23   21  22 1
            24    1   4 1
            25   21  23 2


entry: C01619
name: --- - Thiorphan
formula: C12H15NO3S
kcf:
ATOM        17
            1   C8y C    21.0070  -14.3973
            2   C1b C    21.9816  -13.3840
            3   C8x C    21.3946  -15.7595
            4   C8x C    19.6448  -14.0540
            5   C1c C    23.3438  -13.7162
            6   C8x C    20.4201  -16.7673
            7   C8x C    18.6758  -15.0563
            8   C5a C    23.7480  -15.0396
            9   C1b C    24.2906  -12.6919
            10  C8x C    19.0689  -16.4018
            11  N1b N    22.7900  -16.0696
            12  O5a O    25.1102  -15.3719
            13  S1a S    25.6363  -12.9964
            14  C1b C    23.1998  -17.3930
            15  C6a C    22.2308  -18.4286
            16  O6a O    20.8686  -18.0741
            17  O6a O    22.6883  -19.9086
BOND        17
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     5   9 1
            9     6  10 2
            10    8  11 1
            11    8  12 2
            12    9  13 1
            13   11  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 2
            17    7  10 1


entry: C01620
name: --- - Threonate - L-Threonate
formula: C4H8O5
kcf:
ATOM        9
            1   C1c C    22.0133  -15.8559
            2   C1c C    22.0133  -17.2760
            3   C6a C    21.9760  -14.4294
            4   O1a O    23.4334  -15.8559
            5   C1b C    22.0133  -18.7025
            6   O1a O    20.7766  -17.2760
            7   O6a O    23.2305  -13.7161
            8   O6a O    20.7569  -13.7292
            9   O1a O    23.4334  -18.7025
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     5   9 1


entry: C01621
name: --- - Tolrestat
formula: C16H14F3NO3S
kcf:
ATOM        24
            1   C8y C    21.3580  -15.9097
            2   C8y C    21.3580  -17.2991
            3   C8y C    22.5636  -15.1989
            4   C8x C    20.1461  -15.2181
            5   C8y C    20.1461  -18.0098
            6   C8x C    22.5763  -18.0035
            7   C8x C    23.8135  -15.9097
            8   C2c C    22.5571  -13.8158
            9   C8x C    18.9470  -15.9097
            10  C8y C    18.9470  -17.2991
            11  C1d C    20.1397  -19.3867
            12  C8x C    23.7944  -17.3056
            13  N1c N    23.7500  -13.1243
            14  S0  S    21.3580  -13.1306
            15  O2a O    17.7541  -17.9844
            16  X   F    18.9470  -20.0719
            17  X   F    21.3326  -20.0783
            18  X   F    20.1908  -20.9420
            19  C1b C    25.3045  -13.9744
            20  C1a C    23.7438  -11.6710
            21  C1a C    16.5612  -17.2929
            22  C6a C    26.4847  -13.2638
            23  O6a O    27.6903  -13.9301
            24  O6a O    26.4466  -11.9506
BOND        25
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    8  13 1
            13    8  14 2
            14   10  15 1
            15   11  16 1
            16   11  17 1
            17   11  18 1
            18   13  19 1
            19   13  20 1
            20   15  21 1
            21   19  22 1
            22   22  23 1
            23   22  24 2
            24    7  12 1
            25    9  10 1


entry: C01623
name: --- - UDP-apiose - UDP-D-apiose
formula: C14H22N2O16P2
kcf:
ATOM        34
            1   C1y C    28.6374  -17.7691
            2   N4y N    29.3370  -16.1326
            3   O2x O    27.6169  -17.0438
            4   C1y C    28.2460  -18.9629
            5   C8y C    30.4151  -15.4972
            6   C8x C    28.2331  -15.4909
            7   C1y C    26.5966  -17.7691
            8   C1y C    27.0008  -18.9629
            9   O1a O    28.8683  -20.0602
            10  N4x N    30.4151  -14.2329
            11  O5x O    31.5062  -16.1261
            12  C8x C    28.2331  -14.2329
            13  C1b C    25.8265  -16.6076
            14  O1a O    26.3463  -20.0602
            15  C8y C    29.3305  -13.6040
            16  O2b O    24.5043  -15.9079
            17  O5x O    29.3305  -12.4924
            18  P1b P    23.0154  -15.9079
            19  O2c O    21.5136  -15.9079
            20  O1c O    22.9962  -14.4125
            21  O3b O    22.9962  -17.4032
            22  P1b P    20.0183  -15.9079
            23  O2b O    18.5229  -15.9079
            24  O1c O    20.0118  -14.4125
            25  O3b O    20.0118  -17.4032
            26  C1y C    17.4641  -16.9541
            27  C1y C    17.0020  -18.3723
            28  O2x O    16.2575  -16.0875
            29  C1z C    15.5065  -18.3723
            30  O1a O    17.3805  -19.8035
            31  C1x C    15.0509  -16.9604
            32  C1b C    14.0626  -18.7574
            33  O1a O    15.1151  -19.8035
            34  O1a O    12.7790  -18.0001
BOND        36
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 1
            15   13  16 1
            16   15  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Down
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   29  32 1 #Up
            32   29  33 1 #Down
            33   32  34 1
            34    7   8 1
            35   12  15 1
            36   29  31 1


