# compounds

entry: C00266
name: --- - Glycolaldehyde - Hydroxyacetaldehyde
formula: C2H4O2
kcf:
ATOM        4
            1   C1b C    21.5150  -15.8224
            2   C4a C    22.7250  -16.5241
            3   O1a O    20.3047  -16.5241
            4   O4a O    23.9353  -15.8159
BOND        3
            1     1   2 1
            2     1   3 1
            3     2   4 2


entry: C00267
name: --- - alpha-D-Glucose
formula: C6H12O6
kcf:
ATOM        12
            1   C1y C    27.5681  -13.5972
            2   C1y C    27.5681  -14.9977
            3   O2x O    28.7760  -12.8970
            4   C1b C    26.3543  -12.8970
            5   C1y C    28.7760  -15.6979
            6   O1a O    26.3543  -15.6979
            7   C1y C    29.9955  -13.5972
            8   O1a O    25.2923  -13.8074
            9   C1y C    29.9955  -14.9977
            10  O1a O    28.7760  -17.0983
            11  O1a O    31.2034  -12.8970
            12  O1a O    31.2034  -15.6979
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 #Up
            10    7  11 1 #Down
            11    9  12 1 #Down
            12    7   9 1


entry: C00268
name: --- - Dihydrobiopterin - 6,7-Dihydrobiopterin - Quinoid-dihydrobiopterin
formula: C9H13N5O3
kcf:
ATOM        17
            1   C2y C    12.6076   -6.8112
            2   C2y C    12.6081   -5.9732
            3   N1x N    11.8832   -7.2349
            4   N2x N    13.3315   -7.2254
            5   N2x N    11.8773   -5.5556
            6   C5x C    13.3325   -5.5530
            7   C1x C    11.1524   -6.8173
            8   C2y C    14.0421   -6.8121
            9   C1y C    11.1391   -5.9793
            10  N2x N    14.0426   -5.9741
            11  O5x O    13.3364   -4.7288
            12  N1a N    14.7591   -7.2263
            13  C1c C    10.4428   -5.6100
            14  C1c C     9.7391   -6.0371
            15  O1a O    10.4329   -4.7857
            16  C1a C     9.0152   -5.6332
            17  O1a O     9.7286   -6.8060
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    6  11 2
            11    8  12 1
            12    9  13 1
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   14  17 1
            17    7   9 1
            18    8  10 2


entry: C00269
formula: C14H19N3O15P2R2
name:
--- 
- CDP-diacylglycerol
- CDP-1,2-diacylglycerol
- 1,2-Diacyl-sn-glycero-3-cytidine-5'-diphosphate

kcf:
ATOM        36
            1   C1y C     3.8000   -0.7586
            2   N4y N     4.3138    0.5897
            3   O2x O     3.1345   -0.2793
            4   C1y C     3.5586   -1.5207
            5   C8y C     3.6069    1.0000
            6   C8x C     5.0207    0.9862
            7   C1y C     2.4793   -0.7483
            8   C1y C     2.7379   -1.5207
            9   O1a O     4.0345   -2.1690
            10  N5x N     3.6103    1.8069
            11  O5x O     2.9069    0.6000
            12  C8x C     5.0172    1.8069
            13  C1b C     1.7138   -0.5138
            14  O1a O     2.2759   -2.1759
            15  C8y C     4.3172    2.2172
            16  O2b O     0.9069   -0.5138
            17  N1a N     4.3172    3.0207
            18  P1b P     0.1000   -0.5138
            19  O2c O    -0.7069   -0.5138
            20  O1c O     0.1000   -1.3172
            21  O3b O     0.1000    0.2931
            22  P1b P    -1.5172   -0.5138
            23  O2b O    -2.3241   -0.5138
            24  O1c O    -1.5207   -1.3172
            25  O3b O    -1.5172    0.2966
            26  C1b C    -3.2379   -0.9724
            27  C1c C    -3.9138   -0.6552
            28  C1b C    -3.9138    0.1552
            29  O7a O    -4.6345   -0.8966
            30  O7a O    -4.5310    0.6069
            31  C7a C    -5.3172   -0.4690
            32  C7a C    -4.5310    1.4103
            33  O7a O    -5.3586    0.3207
            34  R   R    -6.0276   -0.8483
            35  O7a O    -5.2069    1.8517
            36  R   R    -3.8069    1.7724
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   23  26 1
            26   26  27 1
            27   27  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 1
            31   30  32 1
            32   31  33 2
            33   31  34 1
            34   32  35 2
            35   32  36 1
            36    7   8 1
            37   12  15 1


entry: C00270
formula: C11H19NO9
name:
--- 
- N-Acetylneuraminate
- N-Acetylneuraminic acid
- 5-Acetamido-3,5-dideoxy-D-glycero-D-galacto-2-nonulosonic acid
- Neu5Ac

kcf:
ATOM        21
            1   C1y C    -0.2517    0.1552
            2   C1y C    -0.2517   -0.6759
            3   O2x O     0.4690    0.5655
            4   C1c C    -0.9724    0.5655
            5   C1y C     0.4690   -1.0931
            6   N1b N    -0.9724   -1.0931
            7   C1z C     1.1828    0.1552
            8   C1c C    -0.9690    1.3966
            9   O1a O    -1.6897    0.1552
            10  C1x C     1.1828   -0.6759
            11  O1a O     0.4690   -1.9207
            12  C5a C    -0.9690   -1.9172
            13  C6a C     1.7690    0.7448
            14  O1a O     1.9793   -0.0586
            15  C1b C    -1.6897    1.8138
            16  O1a O    -0.2517    1.8138
            17  C1a C    -1.6828   -2.3310
            18  O5a O    -0.2552   -2.3276
            19  O6a O     2.5724    0.5345
            20  O6a O     1.5448    1.5448
            21  O1a O    -1.6897    2.6414
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1 #Either
            13    7  14 1
            14    8  15 1
            15    8  16 1 #Up
            16   12  17 1
            17   12  18 2
            18   13  19 1
            19   13  20 2
            20   15  21 1
            21    7  10 1


entry: C00271
name: --- - Single-stranded DNA
formula: C10H19O14P3R2(C5H8O5PR)n
kcf:
ATOM        41
            1   P1b P    -0.0069   -1.8448
            2   O2b O    -0.0069   -1.1310
            3   O2b O     1.4103   -1.8552
            4   O1c O    -0.0069   -2.5586
            5   O3b O    -0.7207   -1.8448
            6   C1y C     0.4966   -0.2069
            7   C1b C     2.2103   -1.8552
            8   C1y C     0.2759    0.4724
            9   C1x C     1.2241   -0.2069
            10  C1y C     2.7000   -2.5655
            11  C1b C    -0.0690    1.1931
            12  O2x O     0.8448    0.8862
            13  C1y C     1.4310    0.4621
            14  C1y C     2.9172   -3.2414
            15  O2x O     3.2690   -2.1483
            16  O2b O    -0.7828    1.1931
            17  R   R     2.1103    0.6793
            18  O2b O     2.4345   -4.0103
            19  C1x C     3.6483   -3.2414
            20  C1y C     3.8517   -2.5724
            21  P1b P    -2.0138    1.1931
            22  P1b P     2.4345   -4.7241
            23  R   R     4.5379   -2.3621
            24  O2b O    -2.0138    1.9035
            25  O1c O    -2.0138    0.4793
            26  O3b O    -2.7241    1.1931
            27  O1c O     3.1448   -4.7241
            28  O1c O     2.4345   -5.4379
            29  O3b O     1.7172   -4.7241
            30  C1y C    -2.0138    2.6103
            31  C1y C    -2.2345    3.2897
            32  C1x C    -1.2862    2.6103
            33  C1b C    -2.5690    3.9828
            34  O2x O    -1.6621    3.7069
            35  C1y C    -1.0793    3.2828
            36  O2b O    -3.2828    3.9828
            37  R   R    -0.3966    3.4966
            38  P1b P    -3.9931    3.9828
            39  O1c O    -3.9931    4.6897
            40  O1c O    -3.9931    3.2724
            41  O3b O    -4.7034    3.9828
BOND        43
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Down
            6     3   7 1
            7     6   8 1
            8     6   9 1
            9    10   7 1 #Up
            10    8  11 1 #Up
            11    8  12 1
            12    9  13 1
            13   10  14 1
            14   10  15 1
            15   11  16 1
            16   13  17 1 #Up
            17   14  18 1 #Down
            18   14  19 1
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   20  23 1 #Up
            23   21  24 1
            24   21  25 1
            25   21  26 2
            26   22  27 1
            27   22  28 1
            28   22  29 2
            29   30  24 1 #Down
            30   30  31 1
            31   30  32 1
            32   31  33 1 #Up
            33   31  34 1
            34   32  35 1
            35   33  36 1
            36   35  37 1 #Up
            37   36  38 1
            38   38  39 1
            39   38  40 1
            40   38  41 2
            41   12  13 1
            42   19  20 1
            43   34  35 1


entry: C00272
formula: C9H15N5O3
name:
--- 
- Tetrahydrobiopterin
- 5,6,7,8-Tetrahydrobiopterin
- 2-Amino-6-(1,2-dihydroxypropyl)-5,6,7,8-tetrahydoro-4(1H)- pteridinone

kcf:
ATOM        17
            1   C8y C     0.6379   -0.6448
            2   C8y C     0.6379    0.1931
            3   N1x N    -0.0862   -1.0690
            4   N5x N     1.3621   -1.0586
            5   N1x N    -0.0931    0.6103
            6   C8y C     1.3621    0.6138
            7   C1x C    -0.8172   -0.6517
            8   C8y C     2.0724   -0.6448
            9   C1y C    -0.8310    0.1862
            10  N4x N     2.0724    0.1931
            11  O5x O     1.3621    1.4379
            12  N1a N     2.7897   -1.0586
            13  C1c C    -1.5276    0.5552
            14  C1c C    -2.2345    0.1276
            15  O1a O    -1.5379    1.3793
            16  C1a C    -2.9552    0.5310
            17  O1a O    -2.2172   -0.6966
BOND        18
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 1
            10    6  11 2
            11    8  12 1
            12    9  13 1
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   14  17 1
            17    7   9 1
            18    8  10 1


entry: C00273
name: --- - 5-Dehydro-D-fructose
formula: C6H10O6
kcf:
ATOM        12
            1   C1c C    16.2905  -14.1074
            2   C1c C    16.2905  -14.9384
            3   C5a C    16.2905  -13.2842
            4   O1a O    15.4672  -14.1074
            5   C5a C    16.2905  -15.7574
            6   O1a O    17.1172  -14.9384
            7   C1b C    16.2905  -12.4574
            8   O5a O    17.1172  -13.2842
            9   C1b C    16.2905  -16.5884
            10  O5a O    17.1172  -15.7574
            11  O1a O    17.0089  -12.0475
            12  O1a O    17.0089  -17.0017
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 2
            8     5   9 1
            9     5  10 2
            10    7  11 1
            11    9  12 1


entry: C00275
name: --- - D-Mannose 6-phosphate
formula: C6H13O9P
kcf:
ATOM        16
            1   P1b P    19.1737  -15.2287
            2   O2b O    20.5769  -15.2350
            3   O1c O    17.7706  -15.2287
            4   O1c O    19.1737  -13.7619
            5   O3b O    19.1610  -16.6318
            6   C1b C    21.6517  -14.3340
            7   C1y C    22.8489  -15.0291
            8   C1y C    22.8489  -16.4259
            9   O2x O    24.0653  -14.3340
            10  C1y C    24.0653  -17.1339
            11  O1a O    21.6517  -17.1339
            12  C1y C    25.2883  -15.0291
            13  C1y C    25.2883  -16.4259
            14  O1a O    24.0653  -18.5306
            15  O1a O    26.4984  -14.3340
            16  O1a O    26.4984  -17.1339
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 1 #Up
            15   13  16 1 #Up
            16   12  13 1


entry: C00279
name: --- - D-Erythrose 4-phosphate
formula: C4H9O7P
kcf:
ATOM        12
            1   P1b P    22.7178  -18.4698
            2   O2b O    21.3523  -18.4636
            3   O1c O    22.7430  -19.8101
            4   O1c O    22.6926  -17.1099
            5   O3b O    24.1399  -18.4636
            6   C1b C    20.1631  -17.7777
            7   C1c C    20.1631  -16.0221
            8   C1c C    20.1631  -14.6504
            9   O1a O    21.5348  -16.0221
            10  C4a C    20.1631  -13.2849
            11  O1a O    21.5348  -14.6504
            12  O4a O    21.3523  -12.5992
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1
            11   10  12 2


entry: C00280
name: --- - Androst-4-ene-3,17-dione - Androstenedione - 4-Androstene-3,17-dione
formula: C19H26O2
kcf:
ATOM        21
            1   C1x C    19.6989  -15.2222
            2   C5x C    19.6989  -16.5853
            3   C2x C    20.8793  -17.2668
            4   C2y C    22.0598  -16.5853
            5   C1z C    22.0598  -15.2222
            6   C1x C    20.8793  -14.5407
            7   C1x C    23.2402  -17.2668
            8   C1x C    24.4206  -16.5853
            9   C1y C    24.4206  -15.2222
            10  C1y C    23.2402  -14.5407
            11  C1y C    25.6011  -14.5407
            12  C1z C    25.6011  -13.1776
            13  C1x C    24.4206  -12.4961
            14  C1x C    23.2402  -13.1776
            15  C1x C    27.9619  -14.5407
            16  C1x C    27.9619  -13.1776
            17  C5x C    26.7815  -12.4961
            18  O5x O    18.5185  -17.2668
            19  O5x O    26.7815  -11.1331
            20  C1a C    22.0598  -13.8592
            21  C1a C    25.6011  -11.8146
BOND        24
            1     1   2 1
            2     2   3 1
            3     3   4 2
            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 2
            22   17  19 2
            23    5  20 1 #Up
            24   12  21 1 #Up


entry: C00281
name: --- - Sedoheptulose 7-phosphate - altro-Heptulose 7-phosphate
formula: C7H15O10P
kcf:
ATOM        18
            1   C1c C    -0.5448    0.6034
            2   C1c C    -0.5448   -0.1448
            3   C1c C    -0.5448    1.3552
            4   O1a O     0.2069    0.6034
            5   C1c C    -0.5552   -0.8966
            6   O1a O     0.2069   -0.1448
            7   C5a C    -0.5448    2.1034
            8   O1a O    -1.2931    1.3552
            9   C1b C    -0.5552   -1.7069
            10  O1a O     0.1931   -0.8966
            11  C1b C    -0.5448    2.8552
            12  O5a O     0.2069    2.1034
            13  O2b O     0.0931   -2.0828
            14  O1a O     0.1069    3.2276
            15  P1b P     0.8414   -2.0828
            16  O1c O     0.8414   -1.3345
            17  O1c O     1.5897   -2.0828
            18  O3b O     0.8414   -2.8345
BOND        17
            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   11  14 1
            14   13  15 1
            15   15  16 1
            16   15  17 1
            17   15  18 2


entry: C00284
formula: C10H16N2O8
name:
--- 
- EDTA
- Ethylenediaminetetraacetic acid
- Metal chelating agent
- Chelating agents
- Edetic acid

kcf:
ATOM        20
            1   N1c N    20.2973  -16.5178
            2   C1b C    21.5147  -15.8222
            3   C1b C    19.0867  -15.8222
            4   C1b C    20.2973  -17.9217
            5   C1b C    22.7253  -16.5178
            6   C6a C    19.0867  -14.4183
            7   C6a C    19.0867  -18.6238
            8   N1c N    23.9427  -15.8222
            9   O6a O    17.8759  -13.7162
            10  O6a O    20.2973  -13.7162
            11  O6a O    19.0867  -20.0213
            12  O6a O    17.8759  -17.9217
            13  C1b C    25.1533  -16.5178
            14  C1b C    23.9427  -14.4183
            15  C6a C    25.1533  -17.9217
            16  C6a C    25.1533  -13.7162
            17  O6a O    26.3641  -18.6238
            18  O6a O    23.9427  -18.6238
            19  O6a O    26.3641  -14.4183
            20  O6a O    25.1533  -12.3887
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     6  10 2
            10    7  11 1
            11    7  12 2
            12    8  13 1
            13    8  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   16  20 2


entry: C00286
formula: C10H16N5O13P3
name:
--- 
- dGTP
- 2'-Deoxyguanosine 5'-triphosphate
- Deoxyguanosine 5'-triphosphate
- Deoxyguanosine triphosphate

kcf:
ATOM        31
            1   C8y C     3.0552    0.0621
            2   N4y N     2.4310    0.5034
            3   C8y C     3.7828    0.6034
            4   N5x N     3.1345   -0.7759
            5   C1y C     1.6690    0.2517
            6   C8x C     2.7138    1.3241
            7   N5x N     3.5655    1.3207
            8   C8y C     4.5241    0.2724
            9   C8y C     3.9172   -1.1172
            10  O2x O     1.0000    0.7586
            11  C1x C     1.4138   -0.4862
            12  N4x N     4.6172   -0.6034
            13  O5x O     5.1793    0.7621
            14  N1a N     4.0069   -1.9345
            15  C1y C     0.3448    0.2862
            16  C1y C     0.6000   -0.4862
            17  C1b C    -0.4345    0.5448
            18  O1a O     0.3345   -1.2621
            19  O2b O    -1.0517   -0.0069
            20  P1b P    -1.8759   -0.0069
            21  O2c O    -2.7000   -0.0069
            22  O1c O    -1.8793   -0.8310
            23  O3b O    -1.8793    0.8172
            24  P1b P    -3.5241   -0.0034
            25  O2c O    -4.3517   -0.0034
            26  O1c O    -3.5310   -0.8276
            27  O3b O    -3.5310    0.8241
            28  P1b P    -5.1759    0.0034
            29  O1c O    -5.1793   -0.8241
            30  O1c O    -6.0000    0.0069
            31  O3b O    -5.1793    0.8276
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 2
            9     5  10 1
            10    5  11 1
            11    8  12 1
            12    8  13 2
            13    9  14 1
            14   10  15 1
            15   11  16 1
            16   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: C00287
name: --- - Ester
formula: CO2R2
kcf:
ATOM        5
            1   C7a C     0.3069   -0.0310
            2   O7a O    -0.3483   -0.4103
            3   O7a O     0.9655   -0.4103
            4   R   R     0.3069    0.7241
            5   R   R    -1.2310    0.1310
BOND        4
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1


entry: C00288
name: --- - HCO3- - Bicarbonate - Hydrogencarbonate - Acid carbonate
formula: HCO3
kcf:
ATOM        4
            1   C6a C    22.4424  -16.1982
            2   O6a O    23.2199  -15.0545
            3   O0  O    23.2782  -17.4804 #-
            4   O6a O    21.0450  -16.1853
BOND        3
            1     1   2 1
            2     1   3 1
            3     1   4 2


entry: C00290
name: --- - Fibrin
formula: C5H11N3O2
kcf:
ATOM        10
            1   C5a C    23.5702  -15.8720
            2   C1b C    22.4209  -16.5349
            3   N1b N    24.7136  -16.5349
            4   O5a O    23.5702  -14.6224
            5   N1b N    21.2776  -15.8720
            6   C1a C    26.5410  -15.6076
            7   C5a C    20.1282  -16.5349
            8   C1b C    18.9849  -15.8720
            9   O5a O    20.1282  -17.9946
            10  N1a N    17.8416  -16.5349
BOND        9
            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
            9     8  10 1


entry: C00292
name: --- - Aniline - Phenylamine - Benzenamine - Arylamine
formula: C6H7N
kcf:
ATOM        7
            1   C8y C    22.1137  -15.4466
            2   C8x C    20.9122  -16.1433
            3   C8x C    23.3343  -16.1433
            4   N1a N    22.1137  -14.0598
            5   C8x C    20.9122  -17.5492
            6   C8x C    23.3343  -17.5492
            7   C8x C    22.1137  -18.2586
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: C00294
name: --- - Inosine
formula: C10H12N4O5
kcf:
ATOM        19
            1   N4y N    24.4490  -15.9887
            2   C8y C    23.1488  -15.5062
            3   C1y C    23.5677  -17.8251
            4   C8x C    25.2553  -14.8248
            5   C8y C    23.1488  -14.1311
            6   N5x N    21.9550  -16.2000
            7   O2x O    22.4612  -17.0313
            8   C1y C    23.1488  -19.1253
            9   N5x N    24.4552  -13.7060
            10  C8y C    21.9550  -13.4497
            11  C8x C    20.7798  -15.5062
            12  C1y C    21.3675  -17.8251
            13  C1y C    21.7800  -19.1253
            14  O1a O    23.9489  -20.2254
            15  N4x N    20.7798  -14.1311
            16  O5x O    21.9488  -12.1633
            17  C1b C    20.0798  -17.4000
            18  O1a O    20.9799  -20.2190
            19  O1a O    19.0672  -18.3063
BOND        21
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 1
            15   10  16 2
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19    5   9 1
            20   11  15 1
            21   12  13 1


entry: C00295
name: --- - Orotate - Orotic acid - Uracil-6-carboxylic acid
formula: C5H4N2O4
kcf:
ATOM        11
            1   C8y C    25.0599  -16.6612
            2   C8x C    23.8491  -17.3596
            3   N4x N    26.2772  -17.3596
            4   C6a C    25.0536  -15.2710
            5   C8y C    23.8491  -18.7689
            6   C8y C    26.2772  -18.7689
            7   O6a O    26.2579  -14.5728
            8   O6a O    23.8426  -14.5791
            9   N4x N    25.0599  -19.4801
            10  O5x O    22.6382  -19.4607
            11  O5x O    27.4879  -19.4607
BOND        11
            1     1   2 2
            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   9 1


entry: C00296
name: --- - Quinate - Quinic acid - Kinic acid - Chinic acid - L-Quinic acid - L-Quinate
formula: C7H12O6
kcf:
ATOM        13
            1   C1z C    22.1753  -15.3061
            2   C6a C    22.8646  -14.0951
            3   C1x C    23.3863  -16.0082
            4   C1x C    20.9646  -16.0082
            5   O1a O    21.2505  -14.1651
            6   O6a O    24.2623  -14.0951
            7   O6a O    22.1561  -12.8779
            8   C1y C    23.3863  -17.4057
            9   C1y C    20.9646  -17.4057
            10  C1y C    22.1753  -18.1079
            11  O1a O    24.6607  -18.1779
            12  O1a O    19.7471  -18.1015
            13  O1a O    22.1625  -19.5819
BOND        13
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     4   9 1
            9     8  10 1
            10    8  11 1 #Up
            11    9  12 1 #Down
            12   10  13 1 #Down
            13    9  10 1


entry: C00297
name: --- - Sulfide - Thioether
formula: SR2
kcf:
ATOM        3
            1   S2a S     1.6792   -5.4667
            2   R   R     0.8542   -5.4667
            3   R   R     2.5042   -5.4667
BOND        2
            1     1   2 1
            2     1   3 1


entry: C00299
name: --- - Uridine
formula: C9H12N2O6
kcf:
ATOM        17
            1   C1y C    -0.2586    0.0621
            2   N4y N     0.5310    0.3241
            3   O2x O    -0.9034    0.5379
            4   C1y C    -0.5034   -0.7483
            5   C8y C     1.1517   -0.2276
            6   C8x C     0.7034    1.1310
            7   C1y C    -1.5793    0.0448
            8   C1y C    -1.3310   -0.7483
            9   O1a O    -0.0172   -1.4138
            10  N4x N     1.9448    0.0310
            11  O5x O     0.9897   -1.0379
            12  C8x C     1.4862    1.3966
            13  C1b C    -2.3655    0.3000
            14  O1a O    -1.8207   -1.4103
            15  C8y C     2.1103    0.8448
            16  O1a O    -3.0310   -0.1931
            17  O5x O     2.9000    1.1000
BOND        18
            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    7   8 1
            18   12  15 1


entry: C00300
name: --- - Creatine - alpha-Methylguanidino acetic acid - Methylglycocyamine
formula: C4H9N3O2
kcf:
ATOM        9
            1   N1c N    22.1200  -15.5017
            2   C1b C    20.9094  -16.2036
            3   C2c C    23.3306  -16.2036
            4   C1a C    22.1200  -14.0980
            5   C6a C    20.9094  -17.6010
            6   N1a N    23.3306  -17.6710
            7   N2a N    24.5476  -15.5017
            8   O6a O    19.6924  -18.2964
            9   O6a O    22.1200  -18.2964
BOND        8
            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     5   9 2


entry: C00301
name: --- - ADP-ribose
formula: C15H24N5O14P2
kcf:
ATOM        36
            1   C1y C    28.5767  -19.5922
            2   C1y C    28.3292  -20.3411
            3   O2x O    27.9341  -19.1212
            4   C1y C    27.5320  -20.3411
            5   O1a O    28.5284  -21.1038
            6   C1y C    27.2879  -19.5922
            7   O1a O    27.1301  -21.0320
            8   N5y N    35.7413  -18.3586 #+
            9   C8y C    34.9889  -18.1111
            10  C1y C    35.1676  -19.6329
            11  C8x C    36.2087  -17.7159
            12  C8y C    34.9889  -17.3208
            13  N5x N    34.2980  -18.5096
            14  O2x O    34.5214  -19.1661
            15  C1y C    34.9165  -20.3928
            16  N4x N    35.7447  -17.0767
            17  C8y C    34.2980  -16.9189
            18  C8x C    33.6147  -18.1111
            19  C1y C    33.8788  -19.6329
            20  C1y C    34.1263  -20.3928
            21  O1a O    35.3082  -21.0693
            22  N5x N    33.6147  -17.3208
            23  N1a N    34.2911  -16.1210
            24  C1b C    33.1092  -19.4198
            25  O1a O    33.7173  -21.0693
            26  O2b O    32.7245  -18.6089
            27  P1b P    31.9273  -18.6089
            28  O2c O    31.1336  -18.6089
            29  O1c O    31.9238  -17.8117
            30  O3b O    31.9238  -19.3991
            31  P1b P    30.3365  -18.6089
            32  O2b O    29.5421  -18.6089
            33  O1c O    30.3331  -17.8117
            34  O3b O    30.3331  -19.3991
            35  C1b C    26.5199  -19.3415
            36  O1a O    26.3525  -18.5512
BOND        39
            1     3   6 1
            2     4   7 1 #Up
            3     4   6 1
            4     1   2 1
            5     1   3 1
            6     8   9 1
            7    10   8 1 #Up
            8     8  11 2
            9     9  12 1
            10    9  13 2
            11   10  14 1
            12   10  15 1
            13   11  16 1
            14   12  17 2
            15   13  18 1
            16   14  19 1
            17   15  20 1
            18   15  21 1 #Down
            19   17  22 1
            20   17  23 1
            21   19  24 1 #Up
            22   20  25 1 #Down
            23   24  26 1
            24   26  27 1
            25   27  28 1
            26   27  29 1
            27   27  30 2
            28   28  31 1
            29   31  32 1
            30   31  33 1
            31   31  34 2
            32   12  16 1
            33   18  22 2
            34   19  20 1
            35    1  32 1 #Down
            36    2   4 1
            37    6  35 1 #Down
            38    2   5 1 #Up
            39   35  36 1


entry: C00302
name: --- - Glutamate - Glutaminic acid - 2-Aminoglutaric acid
formula: C5H9NO4
kcf:
ATOM        10
            1   C1c C    20.8861  -16.5191
            2   C1b C    22.1022  -15.8176
            3   C6a C    19.6764  -15.8176
            4   N1a N    20.8861  -17.9218
            5   C1b C    23.3120  -16.5191
            6   O6a O    19.6829  -14.4213
            7   O6a O    18.4666  -16.5254
            8   C6a C    24.5217  -15.8176
            9   O6a O    25.7378  -16.5191
            10  O6a O    24.5217  -14.4213
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     8  10 2


entry: C00303
name: --- - Glutamine - 2-Aminoglutaramic acid
formula: C5H10N2O3
kcf:
ATOM        10
            1   C1c C    23.9227  -17.2458
            2   C1b C    25.1032  -16.5616
            3   C6a C    22.7423  -16.5616
            4   N1a N    23.9478  -18.9223
            5   C1b C    26.2898  -17.2458
            6   O6a O    22.7423  -15.1990
            7   O6a O    21.5618  -17.2522
            8   C5a C    27.4703  -16.5616
            9   N1a N    28.6505  -17.2522
            10  O5a O    27.4639  -15.1990
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     5   8 1
            8     8   9 1
            9     8  10 2


entry: C00304
name: --- - Kanamycin
formula: C18H33N3O10(R1)(R2)
comment:
Comprised of three components, Kanamycin A [CPD:C01822], the major component (usually designated as Kanamycin), Kanamycin B [CPD:C00825] and Kanamycin C [CPD:C01823].

kcf:
ATOM        33
            1   O2a O    27.8437  -15.0357
            2   C1y C    29.0329  -14.3361
            3   O2x O    30.2921  -15.0357
            4   C1y C    31.4814  -14.3361
            5   C1y C    31.4814  -12.9370
            6   C1y C    30.2921  -12.2374
            7   C1y C    29.0329  -12.9370
            8   C1b C    32.7406  -15.0357
            9   Z   R#   32.7406  -16.4348
            10  Z   R#   27.8437  -12.2374
            11  C1y C    27.9136  -16.4348
            12  C1y C    29.1029  -17.1344
            13  C1x C    29.1029  -18.5335
            14  C1y C    27.9136  -19.2331
            15  C1y C    26.6544  -18.5335
            16  C1y C    26.6544  -17.1344
            17  N1a N    30.2921  -16.4348
            18  N1a N    27.9136  -20.6322
            19  O1a O    25.4652  -16.5048
            20  O2a O    25.5351  -19.3030
            21  C1y C    24.2759  -20.0026
            22  C1y C    24.2759  -21.4017
            23  C1y C    23.0866  -22.1013
            24  C1y C    21.8974  -21.4017
            25  C1y C    21.8974  -20.0026
            26  O2x O    23.0866  -19.3030
            27  O1a O    25.5351  -22.1013
            28  O1a O    20.6382  -22.1013
            29  C1b C    20.6382  -19.3030
            30  N1a N    23.0866  -23.5004
            31  O1a O    19.4489  -20.0026
            32  O1a O    30.2222  -10.8383
            33  O1a O    32.6707  -12.2374
BOND        35
            1    16  19 1 #Up
            2     8   9 1
            3    15  20 1 #Down
            4    11   1 1 #Down
            5    21  20 1 #Down
            6     7  10 1 #Down
            7     2   3 1
            8     3   4 1
            9     4   5 1
            10    5   6 1
            11   21  22 1
            12   22  23 1
            13   23  24 1
            14   24  25 1
            15   25  26 1
            16   26  21 1
            17    6   7 1
            18   22  27 1 #Down
            19    7   2 1
            20   24  28 1 #Down
            21   11  12 1
            22   25  29 1 #Up
            23   12  13 1
            24   23  30 1 #Up
            25   13  14 1
            26   29  31 1
            27   14  15 1
            28    6  32 1 #Up
            29   15  16 1
            30    5  33 1 #Down
            31   16  11 1
            32    2   1 1 #Down
            33   12  17 1 #Up
            34    4   8 1 #Up
            35   14  18 1 #Up


entry: C00306
name: --- - Bradykinin
formula: C50H73N15O11
kcf:
ATOM        76
            1   C1y C    31.4487  -18.2136
            2   N1y N    31.3658  -16.8766
            3   C5a C    31.2321  -19.5316
            4   C1x C    32.7602  -18.5702
            5   C1x C    32.6328  -16.3926
            6   C5a C    31.1556  -15.5394
            7   N1y N    29.2137  -20.6713
            8   O5a O    32.2955  -20.4167
            9   C1x C    33.4606  -17.4750
            10  C1c C    29.9460  -14.9536
            11  O5a O    32.1108  -14.6034
            12  C1y C    27.9784  -21.1935
            13  C1x C    30.0860  -21.7092
            14  C1b C    29.7104  -13.6356
            15  N1a N    28.9845  -15.9661
            16  C1x C    28.0740  -22.5432
            17  C5a C    26.8450  -20.4804
            18  C1x C    29.3411  -22.8490
            19  C1b C    28.4943  -13.0435
            20  N1b N    24.9413  -19.5889
            21  O5a O    26.3166  -21.7602
            22  C1b C    28.6343  -11.7064
            23  C1b C    23.4514  -20.7732
            24  N1b N    27.5519  -10.9359
            25  C5a C    22.1334  -20.6523
            26  C2c C    27.9404   -9.6306
            27  N1b N    20.9045  -20.1111
            28  O5a O    21.8660  -21.9385
            29  N1a N    27.0489   -8.6819
            30  N2a N    29.2774   -9.2995
            31  C1c C    19.6057  -20.4676
            32  C1b C    19.0326  -21.7092
            33  C5a C    18.8289  -19.3534
            34  C8y C    20.0005  -22.6579
            35  N1b N    16.6768  -18.3346
            36  O5a O    17.7528  -20.5568
            37  C8x C    21.3120  -22.2886
            38  C8x C    19.6565  -23.9697
            39  C1c C    14.9830  -18.9969
            40  C8x C    22.2862  -23.2373
            41  C8x C    20.6307  -24.9247
            42  C5a C    13.6205  -18.9777
            43  C1b C    14.7092  -20.3275
            44  C8x C    21.9487  -24.5616
            45  N1y N    12.9646  -17.7934
            46  O5a O    12.9264  -20.1173
            47  O1a O    15.7408  -21.1999
            48  C1y C    12.3917  -16.5773
            49  C1x C    11.9714  -18.7103
            50  C5a C    13.0474  -15.4121
            51  C1x C    11.0482  -16.7364
            52  C1x C    10.7934  -18.0099
            53  N1b N    14.3973  -15.4121
            54  O5a O    12.3597  -14.2151
            55  C1c C    15.3461  -14.4507
            56  C1b C    15.2186  -13.0880
            57  C5a C    16.5749  -15.0236
            58  C8y C    13.9006  -12.7569
            59  N1b N    17.4407  -14.1578
            60  O5a O    16.8105  -16.3544
            61  C8x C    12.9519  -13.7311
            62  C8x C    13.5378  -11.4516
            63  C1c C    18.1538  -12.9543
            64  C8x C    11.6339  -13.4000
            65  C8x C    12.2133  -11.1078
            66  C1b C    17.6253  -11.7192
            67  C6a C    19.4591  -13.2536
            68  C8x C    11.2646  -12.0820
            69  C1b C    16.3073  -11.4198
            70  O6a O    19.9750  -14.5016
            71  O6a O    20.1787  -12.1202
            72  C1b C    16.1419  -10.0828
            73  N1b N    14.9131   -9.5796
            74  C2c C    14.9958   -8.2236
            75  N1a N    13.9196   -7.4977
            76  N2a N    16.2246   -7.5932
BOND        80
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 1
            13   10  14 1 #Up
            14   10  15 1
            15   12  16 1 #Up
            16   12  17 1
            17   13  18 1
            18   14  19 1
            19   17  20 1
            20   17  21 2
            21   19  22 1
            22   20  23 1
            23   22  24 1
            24   23  25 1
            25   24  26 1
            26   25  27 1
            27   25  28 2
            28   26  29 1
            29   26  30 2
            30   27  31 1
            31   31  32 1 #Up
            32   31  33 1
            33   32  34 1
            34   33  35 1
            35   33  36 2
            36   34  37 1
            37   34  38 2
            38   35  39 1
            39   37  40 2
            40   38  41 1
            41   39  42 1
            42   39  43 1 #Up
            43   40  44 1
            44   42  45 1
            45   42  46 2
            46   43  47 1
            47   45  48 1
            48   45  49 1
            49   48  50 1
            50   48  51 1 #Up
            51   49  52 1
            52   50  53 1
            53   50  54 2
            54   53  55 1
            55   55  56 1 #Up
            56   55  57 1
            57   56  58 1
            58   57  59 1
            59   57  60 2
            60   58  61 1
            61   58  62 2
            62   59  63 1
            63   61  64 2
            64   62  65 1
            65   63  66 1 #Up
            66   63  67 1
            67   64  68 1
            68   66  69 1
            69   67  70 1
            70   67  71 2
            71   69  72 1
            72   72  73 1
            73   73  74 1
            74   74  75 1
            75   74  76 2
            76    5   9 1
            77   16  18 1
            78   41  44 2
            79   51  52 1
            80   65  68 2


entry: C00307
name: --- - CDP-choline - Cytidine 5'-diphosphocholine - Citicoline
formula: C14H26N4O11P2
kcf:
ATOM        31
            1   C1y C    14.9800  -22.3300
            2   C1y C    16.3800  -22.3300
            3   C1y C    16.8126  -20.9985
            4   O2x O    15.6800  -20.1756
            5   C1y C    14.5474  -20.9985
            6   N4y N    18.0251  -18.8985
            7   C1b C    13.3349  -20.2985
            8   O2b O    12.1225  -20.9985
            9   O1a O    14.1571  -23.4626
            10  O1a O    17.2029  -23.4626
            11  C8x C    19.2375  -18.1985
            12  C8x C    19.2375  -16.7985
            13  C8y C    18.0251  -16.0985
            14  N5x N    16.8127  -16.7985
            15  C8y C    16.8127  -18.1985
            16  O5x O    15.5901  -18.9044
            17  N1a N    18.0251  -14.7004
            18  P1b P    10.7225  -20.9985
            19  O2c O     9.3225  -20.9985
            20  P1b P     7.9225  -20.9985
            21  O2b O     6.5225  -20.9985
            22  O3b O    10.7225  -19.6001
            23  O1c O    10.7225  -22.3999
            24  O3b O     7.9225  -19.6001
            25  O0  O     7.9225  -22.3999 #-
            26  C1b C     5.3101  -20.2985
            27  C1b C     4.0976  -20.9985
            28  N1d N     2.9103  -20.3127 #+
            29  C1a C     1.7151  -19.6221
            30  C1a C     2.2233  -21.5026
            31  C1a C     3.6232  -19.0780
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     3   6 1 #Up
            7     5   7 1 #Up
            8     7   8 1
            9     1   9 1 #Down
            10    2  10 1 #Down
            11    6  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16    6  15 1
            17   15  16 2
            18   13  17 1
            19    8  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   18  22 2
            24   18  23 1
            25   20  24 2
            26   20  25 1
            27   21  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   28  30 1
            32   28  31 1


entry: C00308
name: --- - Canavanine - L-Canavanine - 2-Amino-4-(guanidinooxy)butyric acid
formula: C5H12N4O3
kcf:
ATOM        12
            1   C1b C    23.3395  -15.8557
            2   C1b C    22.1372  -16.5693
            3   C1c C    24.5547  -16.5373
            4   O2a O    20.9155  -15.8815
            5   C6a C    25.7570  -15.8235
            6   N1a N    24.5739  -18.0089
            7   N1b N    19.0132  -16.5951
            8   O6a O    26.9787  -16.5115
            9   O6a O    25.7378  -14.5682
            10  C2c C    17.7915  -15.9135
            11  N1a N    17.7786  -14.5054
            12  N2a N    16.5827  -16.6273
BOND        11
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Up
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     7  10 1
            10   10  11 1
            11   10  12 2


entry: C00309
name: --- - D-Ribulose - D-erythro-2-Pentulose - D-Arabinoketose - D-Arabinulose - D-Riboketose
formula: C5H10O5
kcf:
ATOM        10
            1   C1z C     0.2000    0.3379
            2   C1y C    -0.0448   -0.4345
            3   O2x O    -0.4828    0.8310
            4   C1b C     0.7862    0.9276
            5   O1a O     0.9621    0.0586
            6   C1y C    -0.8828   -0.4345
            7   O1a O     0.4379   -1.1069
            8   C1x C    -1.1483    0.3517
            9   O1a O     1.5379    0.5828
            10  O1a O    -1.3655   -1.1103
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Either
            4     1   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     4   9 1
            9     6  10 1 #Down
            10    6   8 1


entry: C00310
name: --- - D-Xylulose - D-threo-Pentulose - D-Lyxulose
formula: C5H10O5
kcf:
ATOM        10
            1   C1z C     0.2000    0.3379
            2   C1y C    -0.0448   -0.4345
            3   O2x O    -0.4828    0.8310
            4   C1b C     0.7862    0.9276
            5   O1a O     0.9621    0.0586
            6   C1y C    -0.8828   -0.4345
            7   O1a O     0.4379   -1.1069
            8   C1x C    -1.1483    0.3517
            9   O1a O     1.5379    0.5793
            10  O1a O    -1.3655   -1.1103
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Either
            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    6   8 1


entry: C00311
formula: C6H8O7
name:
--- 
- Isocitrate
- Isocitric acid
- 1-Hydroxytricarballylic acid
- 1-Hydroxypropane-1,2,3-tricarboxylic acid

kcf:
ATOM        13
            1   C1c C     5.9917   -5.3161
            2   C1c C     6.7025   -5.7294
            3   C1b C     5.2767   -5.7294
            4   C6a C     5.9917   -4.4928
            5   C6a C     6.7025   -6.5561
            6   O1a O     7.4208   -5.3161
            7   C6a C     4.5625   -5.3161
            8   O6a O     6.7059   -4.0829
            9   O6a O     5.2733   -4.0829
            10  O6a O     5.9917   -6.9661
            11  O6a O     7.4208   -6.9661
            12  O6a O     4.5659   -4.4928
            13  O6a O     3.8475   -5.7329
BOND        12
            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     4   9 2
            9     5  10 1
            10    5  11 2
            11    7  12 1
            12    7  13 2


entry: C00312
name: --- - L-Xylulose - L-threo-Pentulose - L-Lyxulose
formula: C5H10O5
kcf:
ATOM        10
            1   C1z C     0.2000    0.3379
            2   C1y C    -0.0448   -0.4345
            3   O2x O    -0.4828    0.8310
            4   C1b C     0.7862    0.9276
            5   O1a O     0.9621    0.0586
            6   C1y C    -0.8828   -0.4345
            7   O1a O     0.4379   -1.1069
            8   C1x C    -1.1483    0.3517
            9   O1a O     1.5379    0.5828
            10  O1a O    -1.3655   -1.1103
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Either
            4     1   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     4   9 1
            9     6  10 1 #Up
            10    6   8 1


entry: C00313
name: --- - Oxalyl-CoA
formula: C23H36N7O19P3S
kcf:
ATOM        53
            1   N4y N     0.8793    2.7517
            2   C1y C     0.5690    1.4483
            3   C8y C    -0.4310    2.7517
            4   C8x C     0.8828    3.5103
            5   C1y C     0.3414    0.7448
            6   O2x O    -0.0517    1.8966
            7   C8y C    -0.4310    3.5103
            8   N5x N    -1.0897    2.3690
            9   N5x N     0.2276    3.8897
            10  C1y C    -0.4241    0.7448
            11  O1a O     0.7828    0.1379
            12  C1y C    -0.6621    1.4586
            13  C8y C    -1.0897    3.8828
            14  C8x C    -1.7379    2.7517
            15  O2b O    -0.8069    0.2069
            16  C1b C    -1.3621    1.6793
            17  N5x N    -1.7379    3.5103
            18  N1a N    -1.0897    4.6345
            19  P1b P    -1.6069    0.2103
            20  O2b O    -2.3897    1.1931
            21  O1c O    -1.5483    0.9241
            22  O1c O    -2.3379    0.1931
            23  O3b O    -1.6103   -0.5448
            24  P1b P    -3.5862    1.1828
            25  O2c O    -3.5862   -0.4069
            26  O1c O    -3.5793    1.9379
            27  O3b O    -4.3414    1.1931
            28  P1b P    -3.5828   -1.9345
            29  O2b O    -2.8000   -1.9207
            30  O1c O    -3.5966   -2.8241
            31  O3b O    -4.3345   -1.9241
            32  C1b C    -2.1552   -1.5483
            33  C1d C    -1.5035   -1.9207
            34  C1c C    -0.8552   -1.5448
            35  C1a C    -1.5138   -2.5897
            36  C1a C    -1.5207   -1.1448
            37  C5a C    -0.2069   -1.9207
            38  O1a O    -0.8552   -0.7966
            39  N1b N     0.4448   -1.5448
            40  O5a O    -0.2069   -2.6724
            41  C1b C     1.0931   -1.9207
            42  C1b C     1.7448   -1.5448
            43  C5a C     2.3931   -1.9207
            44  N1b N     3.0414   -1.5448
            45  O5a O     2.3931   -2.6724
            46  C1b C     3.6931   -1.9207
            47  C1b C     4.3414   -1.5448
            48  S2a S     4.9897   -1.9207
            49  C5a C     5.6414   -1.5448
            50  C6a C     6.2897   -1.9207
            51  O5a O     5.6414   -0.7966
            52  O6a O     6.9379   -1.5448
            53  O6a O     6.2897   -2.6690
BOND        55
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   50  53 2
            53    7   9 1
            54   10  12 1
            55   14  17 1


entry: C00314
name: --- - Pyridoxine - Pyridoxol
formula: C8H11NO3
kcf:
ATOM        12
            1   C8y C    24.7160  -18.0607
            2   C8y C    25.9397  -18.7543
            3   C8y C    23.5040  -18.7543
            4   C1b C    24.7103  -16.6621
            5   C8x C    25.9397  -20.1643
            6   C1b C    27.1402  -18.0550
            7   C8y C    23.5040  -20.1643
            8   O1a O    22.3035  -18.0607
            9   O1a O    25.9166  -15.9628
            10  N5x N    24.7160  -20.8753
            11  O1a O    28.3523  -18.7483
            12  C1a C    22.2977  -20.8579
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    7  10 1


entry: C00315
name: --- - Spermidine - N-(3-Aminopropyl)-1,4-butane-diamine
formula: C7H19N3
kcf:
ATOM        10
            1   C1b C    -0.3552   -0.2069
            2   N1b N     0.3552    0.2069
            3   C1b C    -1.0724    0.2069
            4   C1b C     1.0724   -0.2069
            5   C1b C    -1.7897   -0.2069
            6   C1b C     1.7897    0.2069
            7   C1b C    -2.5069    0.2069
            8   C1b C     2.5069   -0.2069
            9   N1a N    -3.2241   -0.2069
            10  N1a N     3.2241    0.2069
BOND        9
            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     8  10 1


entry: C00316
name: --- - Tripeptide
formula: C6H8N3O4R3
kcf:
ATOM        16
            1   C5a C     0.3103    0.2310
            2   C1c C    -0.3448   -0.1517
            3   N1b N     1.4552   -0.1690
            4   O5a O     0.3103    0.9897
            5   N1b N    -1.0103    0.2310
            6   R   R    -0.3448   -0.9138
            7   C1c C     2.1207    0.2138
            8   C5a C    -2.1931   -0.2586
            9   C6a C     2.7759   -0.1690
            10  R   R     2.1207    0.9724
            11  C1c C    -2.8483    0.1241
            12  O5a O    -2.1931   -1.0172
            13  O6a O     2.7724   -0.9276
            14  O6a O     3.4379    0.2138
            15  N1a N    -3.5138   -0.2586
            16  R   R    -2.8483    0.8862
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     5   8 1
            8     7   9 1
            9     7  10 1
            10    8  11 1
            11    8  12 2
            12    9  13 1
            13    9  14 2
            14   11  15 1
            15   11  16 1


entry: C00317
name: --- - Amylopectin
formula: C30H52O26
kcf:
ATOM        56
            1   C1y C    23.2659  -17.4430
            2   C1y C    22.4652  -18.8155
            3   O2x O    24.6246  -17.6247
            4   C1b C    22.7046  -16.1408
            5   O2a O    21.0727  -19.3939
            6   C1y C    23.0909  -19.9725
            7   C1y C    25.1695  -18.9971
            8   O2a O    23.5349  -14.8021
            9   C1y C    19.7071  -19.0845
            10  C1y C    24.3825  -20.0533
            11  O1a O    22.3306  -21.1565
            12  O2a O    26.4813  -19.5447
            13  C1y C    22.3845  -14.1670
            14  O2x O    18.9941  -17.8939
            15  C1y C    18.9336  -20.3559
            16  O1a O    24.9678  -21.2048
            17  C1y C    27.5509  -18.7616
            18  O2x O    21.8599  -12.8014
            19  C1y C    21.6445  -15.1627
            20  C1y C    17.5208  -17.9274
            21  C1y C    17.5545  -20.3559
            22  O1a O    19.6332  -21.5372
            23  C1y C    27.6317  -17.3354
            24  C1y C    28.7349  -19.5420
            25  C1y C    20.4201  -12.6897
            26  C1y C    20.3396  -15.0751
            27  O1a O    21.6310  -16.4744
            28  C1y C    16.8415  -19.1719
            29  C1b C    16.8346  -17.0663
            30  O1a O    16.8346  -21.5937
            31  O2x O    28.9501  -16.7366
            32  C1b C    26.4477  -16.5215
            33  C1y C    29.9659  -18.9499
            34  O1a O    28.7107  -20.9681
            35  C1y C    19.7071  -13.9249
            36  C1b C    19.7678  -11.4115
            37  O1a O    19.5727  -16.2794
            38  O1a O    15.4152  -19.2123
            39  O1a O    15.3883  -17.0394
            40  C1y C    30.0939  -17.5776
            41  O1a O    25.4118  -16.3868
            42  O1a O    31.1432  -19.7706
            43  O2a O    18.3483  -14.4389
            44  O1a O    18.4115  -11.5865
            45  O1a O    31.3853  -17.0059
            46  C1y C    17.1440  -13.8103
            47  O2x O    16.7539  -12.4447
            48  C1y C    16.1351  -14.8665
            49  C1y C    15.3075  -12.1353
            50  C1y C    14.7492  -14.5370
            51  O1a O    16.5319  -16.2255
            52  C1y C    14.3321  -13.1984
            53  C1b C    14.8838  -10.7697
            54  O1a O    13.7806  -15.5864
            55  O1a O    12.9598  -12.8687
            56  O1a O    13.4712  -10.7293
BOND        60
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1 #Down
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     9   5 1 #Down
            9     6  10 1
            10    6  11 1 #Up
            11    7  12 1 #Down
            12   13   8 1 #Down
            13    9  14 1
            14    9  15 1
            15   10  16 1 #Down
            16   17  12 1 #Down
            17   13  18 1
            18   13  19 1
            19   14  20 1
            20   15  21 1
            21   15  22 1 #Down
            22   17  23 1
            23   17  24 1
            24   18  25 1
            25   19  26 1
            26   19  27 1 #Down
            27   20  28 1
            28   20  29 1 #Up
            29   21  30 1 #Up
            30   23  31 1
            31   23  32 1 #Up
            32   24  33 1
            33   24  34 1 #Up
            34   25  35 1
            35   25  36 1 #Up
            36   26  37 1 #Up
            37   28  38 1 #Down
            38   29  39 1
            39   31  40 1
            40   32  41 1
            41   33  42 1 #Down
            42   35  43 1 #Down
            43   36  44 1
            44   40  45 1 #Down
            45   46  43 1 #Down
            46   46  47 1
            47   46  48 1
            48   47  49 1
            49   48  50 1
            50   48  51 1 #Down
            51   49  52 1
            52   49  53 1 #Up
            53   50  54 1 #Up
            54   52  55 1 #Down
            55   53  56 1
            56    7  10 1
            57   21  28 1
            58   26  35 1
            59   33  40 1
            60   50  52 1


entry: C00318
formula: C7H15NO3
name:
--- 
- L-Carnitine
- L-gamma-Trimethyl-beta-hydroxybutyrobetaine
- Vitamin BT
- 3-Carboxy-2-hydroxy-N,N,N-trimethyl-1-propanaminium hydroxide, inner salt
- Levocarnitine
- (R)-Carnitine

kcf:
ATOM        11
            1   C1b C    23.3100  -15.1200
            2   N1d N    24.4709  -15.8958 #+
            3   C1c C    22.0674  -15.7441
            4   C1a C    24.5235  -17.2900
            5   C1a C    25.8010  -16.3333
            6   C1b C    20.8366  -15.1141
            7   O1a O    22.0674  -17.2609
            8   C6a C    19.6757  -15.8725
            9   O0  O    18.3981  -15.2482 #-
            10  O6a O    19.6698  -17.1792
            11  C1a C    25.8233  -15.1958
BOND        10
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     6   8 1
            8     8   9 1
            9     8  10 2
            10    2  11 1


entry: C00319
name: --- - Sphingosine - Sphingenine - Sphingoid - Sphing-4-enine
formula: C18H37NO2
kcf:
ATOM        21
            1   C2b C    -2.9862    0.1862
            2   C2b C    -2.3069   -0.2034
            3   C1c C    -3.6690   -0.2034
            4   C1b C    -1.6207    0.1862
            5   C1c C    -4.3517    0.1862
            6   O1a O    -3.6690   -0.9931
            7   C1b C    -0.9414   -0.2034
            8   C1b C    -5.0345   -0.2034
            9   N1a N    -4.3517    0.9724
            10  C1b C    -0.2586    0.1862
            11  O1a O    -5.7172    0.1862
            12  C1b C     0.4207   -0.2034
            13  C1b C     1.1035    0.1862
            14  C1b C     1.7862   -0.2034
            15  C1b C     2.4690    0.1862
            16  C1b C     3.1483   -0.2034
            17  C1b C     3.8310    0.1862
            18  C1b C     4.5172   -0.2034
            19  C1b C     5.1966    0.1862
            20  C1b C     5.8793   -0.2034
            21  C1a C     6.5586    0.1862
BOND        20
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Up
            6     4   7 1
            7     5   8 1
            8     5   9 1 #Down
            9     7  10 1
            10    8  11 1
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1


entry: C00320
name: --- - Thiosulfate - Hyposulfite
formula: HS2O3
kcf:
ATOM        5
            1   S4a S    22.1201  -16.2521
            2   O1d O    22.1312  -18.0236
            3   O3c O    20.9025  -16.9452
            4   O3c O    23.3318  -16.9452
            5   S0  S    22.1201  -14.7080 #-
BOND        4
            1     1   2 1
            2     1   3 2
            3     1   4 2
            4     1   5 1


entry: C00322
name: --- - 2-Oxoadipate - 2-Oxoadipic acid
formula: C6H8O5
kcf:
ATOM        11
            1   C1b C    22.7740  -15.8016
            2   C5a C    23.9839  -16.5030
            3   C1b C    21.5577  -16.5030
            4   C6a C    25.1939  -15.8016
            5   O5a O    23.9839  -17.8995
            6   C1b C    20.3478  -15.8016
            7   O6a O    26.4038  -16.5030
            8   O6a O    25.1873  -14.5387
            9   C6a C    19.1315  -16.5030
            10  O6a O    17.9216  -15.7951
            11  O6a O    19.1380  -17.8995
BOND        10
            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     4   8 2
            8     6   9 1
            9     9  10 1
            10    9  11 2


entry: C00323
name: --- - Caffeoyl-CoA
formula: C30H42N7O19P3S
kcf:
ATOM        60
            1   N4y N    19.7400  -20.4400
            2   C1y C    19.1800  -22.6800
            3   C8y C    17.4300  -20.4400
            4   C8x C    19.7400  -19.1800
            5   C1y C    18.7600  -23.8000
            6   O2x O    18.1300  -21.9100
            7   C8y C    17.4300  -19.1800
            8   N5x N    16.3100  -21.0700
            9   N5x N    18.5500  -18.4800
            10  C1y C    17.4300  -23.8000
            11  O1a O    19.5300  -24.8500
            12  C1y C    17.0800  -22.6100
            13  C8y C    16.3100  -18.5500
            14  C8x C    15.1900  -20.4400
            15  O2b O    16.8000  -24.7100
            16  C1b C    15.8200  -22.2600
            17  N5x N    15.1900  -19.1800
            18  N1a N    16.3100  -17.2200
            19  P1b P    15.4000  -24.7100
            20  O2b O    14.0700  -23.0300
            21  O1c O    15.4000  -23.5200
            22  O1c O    14.1400  -24.7100
            23  O3b O    15.4000  -26.0400
            24  P1b P    12.1100  -23.0300
            25  O2c O    12.1100  -25.7600
            26  O1c O    12.1100  -21.8400
            27  O3b O    10.8500  -23.0300
            28  P1b P    12.1100  -28.4200
            29  O2b O    13.4400  -28.4200
            30  O1c O    12.1100  -29.8900
            31  O3b O    10.8500  -28.4200
            32  C1b C    14.4900  -27.7900
            33  C1d C    15.6100  -28.4200
            34  C1c C    16.7300  -27.7900
            35  C1a C    15.6100  -29.4700
            36  C1a C    15.6100  -27.0900
            37  C5a C    17.8500  -28.4200
            38  O1a O    16.7300  -26.4600
            39  N1b N    18.9700  -27.7900
            40  O5a O    17.8500  -29.6100
            41  C1b C    20.0200  -28.4200
            42  C1b C    21.1400  -27.7900
            43  C5a C    22.2600  -28.4200
            44  N1b N    23.3800  -27.7900
            45  O5a O    22.2600  -29.6100
            46  C1b C    24.5000  -28.4200
            47  C1b C    25.6200  -27.7900
            48  S2a S    26.6700  -28.4200
            49  C5a C    27.8600  -27.7200
            50  C2b C    29.0500  -28.4200
            51  C2b C    30.3100  -27.7200
            52  C8y C    31.5000  -28.4200
            53  O5a O    27.8600  -26.3200
            54  C8x C    31.5000  -29.8200
            55  C8x C    32.6900  -30.5200
            56  C8y C    33.9500  -29.8200
            57  C8y C    33.9500  -28.4200
            58  C8x C    32.6900  -27.7200
            59  O1a O    35.1400  -30.5200
            60  O1a O    35.1566  -27.7100
BOND        63
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48    7   9 1
            49   10  12 1
            50   14  17 1
            51   48  49 1
            52   49  50 1
            53   50  51 2
            54   51  52 1
            55   49  53 2
            56   52  54 2
            57   54  55 1
            58   55  56 2
            59   56  57 1
            60   57  58 2
            61   52  58 1
            62   56  59 1
            63   57  60 1


entry: C00324
name: --- - Ferricyanide - Hexacyanoferrate(III)
formula: C6FeN6
kcf:
ATOM        13
            1   Z   Fe    7.7238   -8.9135 #3+
            2   C3b C     8.7048   -8.9194
            3   C3b C     7.2924   -8.1595
            4   N3a N     9.4676   -8.9207
            5   N3a N     6.9159   -7.4974
            6   C3b C     7.2858   -9.6649
            7   N3a N     6.8970  -10.3220
            8   C3b C     6.8541   -8.9093
            9   N3a N     6.0918   -8.9023
            10  C3b C     8.1586   -9.6641
            11  N3a N     8.5341  -10.3287
            12  C3b C     8.1605   -8.1591
            13  N3a N     8.5380   -7.4978
BOND        12
            1     6   7 3
            2     1   3 1
            3     1   8 1
            4     2   4 3
            5     8   9 3
            6     3   5 3
            7     1  10 1
            8    10  11 3
            9     1   6 1
            10    1  12 1
            11    1   2 1
            12   12  13 3


entry: C00325
name: --- - GDP-L-fucose - GDP-beta-L-fucose
formula: C16H25N5O15P2
kcf:
ATOM        38
            1   N4y N     3.5241    1.3690
            2   C8y C     2.7552    1.6138
            3   C1y C     3.5207   -0.2310
            4   C8x C     3.9966    2.0138
            5   C8y C     2.7552    2.4241
            6   N5x N     2.0517    1.2000
            7   O2x O     2.8586    0.2448
            8   C1y C     3.2793   -0.9862
            9   N5x N     3.5310    2.6759
            10  C8y C     2.0517    2.8276
            11  C8y C     1.3552    1.6138
            12  C1y C     2.2172   -0.2172
            13  C1y C     2.4724   -0.9862
            14  O1a O     3.7552   -1.6310
            15  N4x N     1.3552    2.4241
            16  O5x O     2.0483    3.6276
            17  N1a N     0.6586    1.2138
            18  C1b C     1.4483    0.0241
            19  O1a O     2.0138   -1.6379
            20  O2b O     0.7517   -0.3690
            21  P1b P    -0.0517   -0.3690
            22  O2c O    -0.8586   -0.3690
            23  O1c O    -0.0483    0.4310
            24  O3b O    -0.0621   -1.2586
            25  P1b P    -1.6552   -0.3690
            26  O2b O    -2.4621   -0.3724
            27  O1c O    -1.6517    0.4310
            28  O3b O    -1.6655   -1.1966
            29  C1y C    -3.1552   -0.7724
            30  C1y C    -3.1552   -1.5724
            31  O2x O    -3.8552   -0.3724
            32  C1y C    -3.8552   -1.9793
            33  O1a O    -2.4621   -1.9793
            34  C1y C    -4.5552   -0.7724
            35  C1y C    -4.5552   -1.5724
            36  O1a O    -3.8552   -2.7793
            37  C1a C    -5.2414   -0.3724
            38  O1a O    -5.2414   -1.9793
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   26  29 1
            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 #Down
            36   34  37 1 #Down
            37   35  38 1 #Down
            38    5   9 1
            39   11  15 1
            40   12  13 1
            41   34  35 1


entry: C00326
name: --- - Glycoprotein
formula: C28H47N5O18
kcf:
ATOM        51
            1   C1y C    -0.5966    0.6621
            2   C1y C    -1.0621    0.0586
            3   O2a O     0.1414    0.5621
            4   O2x O    -0.8828    1.3621
            5   C1y C    -1.8069    0.1655
            6   N1b N    -0.7793   -0.6379
            7   C1y C     0.8862    0.4621
            8   C1y C    -1.6345    1.4621
            9   C1y C    -2.0931    0.8690
            10  O1a O    -2.2690   -0.4241
            11  C5a C    -1.2414   -1.2276
            12  C1y C     1.3448    1.0552
            13  C1y C     1.1724   -0.2414
            14  C1b C    -1.9207    2.1552
            15  O2a O    -2.8379    0.9690
            16  C1a C    -0.9586   -1.9241
            17  O5a O    -1.9828   -1.1241
            18  O2x O     2.0966    0.9552
            19  C1b C     1.0586    1.7483
            20  C1y C     1.9207   -0.3517
            21  O1a O     0.7103   -0.8310
            22  O1a O    -1.4621    2.7483
            23  C1y C    -3.5759    1.0690
            24  C1y C     2.3828    0.2517
            25  O1a O     1.5172    2.3414
            26  N1b N     2.2000   -1.0448
            27  O2x O    -3.8621    1.7690
            28  C1y C    -4.0414    0.4655
            29  N1b N     3.1276    0.1517
            30  C5a C     1.7414   -1.6379
            31  C1y C    -4.6138    1.8690
            32  C1y C    -4.7862    0.5724
            33  O1a O    -3.7586   -0.2310
            34  C5a C     3.4103   -0.5414
            35  C1a C     2.0207   -2.3310
            36  O5a O     0.9966   -1.5345
            37  C1y C    -5.0724    1.2759
            38  C1b C    -4.9000    2.5621
            39  O1a O    -5.2483   -0.0172
            40  C1b C     4.1552   -0.6414
            41  O5a O     2.9517   -1.1345
            42  O1a O    -5.8172    1.3793
            43  O1a O    -4.4414    3.1552
            44  C1c C     4.4414   -1.3345
            45  N1b N     3.9828   -1.9276
            46  C5a C     5.1828   -1.4345
            47  C5a C     4.2655   -2.6207
            48  N1a N     5.6414   -0.8414
            49  O5a O     5.4690   -2.1276
            50  C1a C     5.0103   -2.7207
            51  O5a O     3.8069   -3.2138
BOND        53
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     7   3 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Up
            14    9  15 1 #Down
            15   11  16 1
            16   11  17 2
            17   12  18 1
            18   12  19 1 #Up
            19   13  20 1
            20   13  21 1 #Up
            21   14  22 1
            22   23  15 1 #Up
            23   18  24 1
            24   19  25 1
            25   20  26 1 #Down
            26   23  27 1
            27   23  28 1
            28   24  29 1
            29   26  30 1
            30   27  31 1
            31   28  32 1
            32   28  33 1 #Up
            33   29  34 1
            34   30  35 1
            35   30  36 2
            36   31  37 1
            37   31  38 1 #Up
            38   32  39 1 #Up
            39   34  40 1
            40   34  41 2
            41   37  42 1 #Down
            42   38  43 1
            43   40  44 1
            44   44  45 1 #Up
            45   44  46 1
            46   45  47 1
            47   46  48 1
            48   46  49 2
            49   47  50 1
            50   47  51 2
            51    8   9 1
            52   20  24 1
            53   32  37 1


entry: C00327
name: --- - L-Citrulline - 2-Amino-5-ureidovaleric acid - Citrulline
formula: C6H13N3O3
kcf:
ATOM        12
            1   C1b C    -0.5966    0.1483
            2   C1b C     0.1138   -0.2793
            3   C1c C    -1.3241   -0.2517
            4   C1b C     0.8414    0.1207
            5   C6a C    -2.0310    0.1759
            6   N1a N    -1.3379   -1.0793
            7   N1b N     1.5517   -0.3069
            8   O6a O    -2.7586   -0.2310
            9   O6a O    -2.0172    1.0069
            10  C5a C     2.2759    0.0966
            11  N1a N     2.9862   -0.3310
            12  O5a O     2.2897    0.9276
BOND        11
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Down
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     7  10 1
            10   10  11 1
            11   10  12 2


entry: C00328
name: --- - L-Kynurenine - 3-Anthraniloyl-L-alanine
formula: C10H12N2O3
kcf:
ATOM        15
            1   C8y C    23.7644  -16.6753
            2   C5a C    22.5877  -15.9931
            3   C8y C    23.7644  -18.0524
            4   C8x C    24.9599  -15.9931
            5   C1b C    21.4048  -16.6691
            6   O5a O    22.5940  -14.6285
            7   C8x C    24.9599  -18.7470
            8   N1a N    22.5815  -18.7283
            9   C8x C    26.1366  -16.6753
            10  C1c C    20.2280  -15.9868
            11  C8x C    26.1366  -18.0524
            12  C6a C    19.5521  -14.8039
            13  N1a N    18.9012  -17.2949
            14  O6a O    18.1877  -14.8102
            15  O6a O    20.2344  -13.6271
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 1 #Down
            13   12  14 1
            14   12  15 2
            15    9  11 1


entry: C00329
name: --- - D-Glucosamine - Chitosamine - 2-Amino-2-deoxy-D-glucose
formula: C6H13NO5
kcf:
ATOM        12
            1   C1y C    20.9196  -13.5286
            2   C1y C    20.9196  -14.9268
            3   O2x O    22.1255  -12.8238
            4   C1b C    19.7137  -12.8238
            5   C1y C    22.1255  -15.6317
            6   O1a O    19.7137  -15.6317
            7   C1y C    23.3431  -13.5286
            8   O1a O    18.6475  -13.7326
            9   C1y C    23.3431  -14.9268
            10  O1a O    22.1313  -17.0299
            11  O1a O    24.5548  -12.8238
            12  N1a N    24.5548  -15.6317
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 #Up
            10    7  11 1 #Either
            11    9  12 1 #Down
            12    7   9 1


entry: C00330
name: --- - Deoxyguanosine - 2'-Deoxyguanosine
formula: C10H13N5O4
kcf:
ATOM        19
            1   N4y N     0.0759    0.4966
            2   C8y C     0.7069    0.0517
            3   C1y C    -0.6793    0.2552
            4   C8x C     0.3621    1.3241
            5   C8y C     1.4414    0.5897
            6   N5x N     0.7862   -0.7793
            7   O2x O    -1.3586    0.7517
            8   C1x C    -0.9414   -0.4828
            9   N5x N     1.2241    1.3241
            10  C8y C     2.1897    0.2690
            11  C8y C     1.5690   -1.1276
            12  C1y C    -2.0103    0.2828
            13  C1y C    -1.7586   -0.4828
            14  N4x N     2.2862   -0.6103
            15  O5x O     2.8448    0.7448
            16  N1a N     1.6483   -1.9379
            17  C1b C    -2.7793    0.5310
            18  O1a O    -2.2138   -1.1759
            19  O1a O    -3.3931   -0.0207
BOND        21
            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   11  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19    5   9 1
            20   11  14 1
            21   12  13 1


entry: C00331
formula: C11H9NO3
name:
--- 
- Indolepyruvate
- Indolepyruvic acid
- (Indol-3-yl)pyruvate
- Indole-3-pyruvate
- 3-(Indol-3-yl)pyruvate

kcf:
ATOM        15
            1   C8y C    19.9066  -16.5928
            2   C8y C    22.2376  -16.5928
            3   C8y C    19.9066  -17.9387
            4   C8x C    18.7380  -15.9258
            5   C1b C    23.1737  -15.6504
            6   C8x C    22.2376  -17.9387
            7   N4x N    21.0691  -18.6117
            8   C8x C    18.7380  -18.6179
            9   C8x C    17.5878  -16.5928
            10  C5a C    24.4647  -15.9931
            11  C8x C    17.5878  -17.9387
            12  C6a C    25.4008  -15.0571
            13  O5a O    24.8073  -17.2780
            14  O6a O    26.6855  -15.3997
            15  O6a O    25.0582  -13.7722
BOND        16
            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 2
            13   12  14 1
            14   12  15 2
            15    6   7 1
            16    9  11 1


entry: C00332
name: --- - Acetoacetyl-CoA - Acetoacetyl coenzyme A - 3-Acetoacetyl-CoA
formula: C25H40N7O18P3S
kcf:
ATOM        54
            1   N4y N     0.6207    2.7793
            2   C1y C     0.3069    1.4759
            3   C8y C    -0.6931    2.7793
            4   C8x C     0.6207    3.5379
            5   O2x O    -0.3103    1.9241
            6   C1y C     0.0828    0.7724
            7   C8y C    -0.6931    3.5379
            8   N5x N    -1.3483    2.3966
            9   N5x N    -0.0345    3.9207
            10  C1y C    -0.9207    1.4862
            11  C1y C    -0.6828    0.7724
            12  O1a O     0.5241    0.1655
            13  C8y C    -1.3483    3.9138
            14  C8x C    -2.0000    2.7793
            15  C1b C    -1.6241    1.7069
            16  O2b O    -1.0690    0.2345
            17  N5x N    -2.0000    3.5379
            18  N1a N    -1.3517    4.6621
            19  O2b O    -2.6517    1.2241
            20  P1b P    -1.8655    0.2379
            21  P1b P    -3.8483    1.2103
            22  O1c O    -1.8828    0.9517
            23  O1c O    -2.6000    0.2207
            24  O3b O    -1.8724   -0.5138
            25  O2c O    -3.8483   -0.3793
            26  O1c O    -3.8414    1.9690
            27  O3b O    -4.6000    1.2241
            28  P1b P    -3.8414   -1.9069
            29  O2b O    -3.0621   -1.8931
            30  O1c O    -3.8552   -2.7931
            31  O3b O    -4.5966   -1.8931
            32  C1b C    -2.4138   -1.5172
            33  C1d C    -1.7655   -1.8931
            34  C1c C    -0.8034   -1.5966
            35  C1a C    -1.7724   -2.5586
            36  C1a C    -1.7828   -1.1172
            37  C5a C    -0.1552   -1.9724
            38  O1a O    -0.8034   -0.8483
            39  N1b N     0.4966   -1.5966
            40  O5a O    -0.1552   -2.7207
            41  C1b C     1.1448   -1.9724
            42  C1b C     1.7931   -1.5966
            43  C5a C     2.4448   -1.9724
            44  N1b N     3.0931   -1.5966
            45  O5a O     2.4448   -2.7207
            46  C1b C     3.7448   -1.9724
            47  C1b C     4.3931   -1.5966
            48  S2a S     5.0414   -1.9724
            49  C5a C     5.6931   -1.5966
            50  C1b C     6.3414   -1.9724
            51  O5a O     5.6931   -0.8448
            52  C5a C     6.9897   -1.5966
            53  C1a C     7.6414   -1.9724
            54  O5a O     6.9897   -0.8448
BOND        56
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   52  54 2
            54    7   9 1
            55   10  11 1
            56   14  17 1


entry: C00333
name: --- - D-Galacturonate - D-Galacturonic acid
formula: C6H10O7
kcf:
ATOM        13
            1   C1y C    25.0081  -18.3696
            2   C1y C    25.0081  -19.7686
            3   O2x O    26.2088  -17.6643
            4   C6a C    23.7956  -17.7343
            5   C1y C    26.2088  -20.4623
            6   O1a O    23.7956  -20.4623
            7   C1y C    27.4271  -18.3696
            8   O6a O    22.7289  -18.6436
            9   O6a O    23.7839  -16.2770
            10  C1y C    27.4271  -19.7686
            11  O1a O    26.2088  -21.8613
            12  O1a O    28.6337  -17.6643
            13  O1a O    28.6337  -20.4623
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Up
            11    7  12 1 #Either
            12   10  13 1 #Down
            13    7  10 1


entry: C00334
formula: C4H9NO2
name:
--- 
- 4-Aminobutanoate
- 4-Aminobutanoic acid
- 4-Aminobutyrate
- 4-Aminobutyric acid
- gamma-Aminobutyric acid
- 4-Aminobutylate

kcf:
ATOM        7
            1   C1b C    21.8376  -18.3787
            2   C6a C    23.0478  -17.6770
            3   C1b C    20.6274  -17.6770
            4   O6a O    24.2580  -18.3850
            5   O6a O    23.0478  -16.2803
            6   C1b C    19.4108  -18.3787
            7   N1a N    18.2006  -17.6770
BOND        6
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     6   7 1


entry: C00337
formula: C5H6N2O4
name:
--- 
- (S)-Dihydroorotate
- (S)-4,5-Dihydroorotate
- L-Dihydroorotate
- L-Dihydroorotic acid
- Dihydro-L-orotic acid

kcf:
ATOM        11
            1   C1y C     0.3828    0.2172
            2   C1x C    -0.3103    0.6379
            3   N1x N     0.3828   -0.6000
            4   C6a C     1.1138    0.6276
            5   C5x C    -1.0345    0.2379
            6   C5x C    -0.3379   -1.0069
            7   O6a O     1.8276    0.2034
            8   O6a O     1.1276    1.4483
            9   N1x N    -1.0483   -0.5828
            10  O5x O    -1.7483    0.6586
            11  O5x O    -0.3483   -1.8414
BOND        11
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    6   9 1


entry: C00339
name: --- - Long-chain alcohol
formula: CH3OR
kcf:
ATOM        3
            1   C1b C    22.1200  -15.8397
            2   O1a O    23.3312  -16.5419
            3   R   R    20.9088  -16.5419
BOND        2
            1     1   2 1
            2     1   3 1


entry: C00341
name: --- - Geranyl diphosphate
formula: C10H20O7P2
kcf:
ATOM        19
            1   O2b O    23.6242  -16.1996
            2   P1b P    25.0214  -16.1933
            3   C1b C    22.4073  -15.4979
            4   O2c O    26.4187  -16.1933
            5   O1c O    25.0149  -14.7897
            6   O3b O    25.0214  -17.5905
            7   C2b C    21.1968  -16.1996
            8   P1b P    27.8223  -16.1933
            9   C2c C    19.9799  -15.4979
            10  O1c O    29.2195  -16.1933
            11  O1c O    27.8223  -14.7897
            12  O3b O    27.8223  -17.5905
            13  C1b C    18.7694  -16.1996
            14  C1a C    19.9799  -14.1007
            15  C1b C    18.7694  -17.5969
            16  C2b C    17.5588  -18.2988
            17  C2c C    16.3420  -17.5969
            18  C1a C    15.1314  -18.2988
            19  C1a C    16.3420  -16.1996
BOND        18
            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 2
            9     8  10 1
            10    8  11 1
            11    8  12 2
            12    9  13 1
            13    9  14 1
            14   13  15 1
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   17  19 1


entry: C00342
name: --- - Thioredoxin - Reduced thioredoxin
formula: C6H9NO2S2R2
kcf:
ATOM        13
            1   C1c C    23.3875  -16.4994
            2   N1b N    21.5422  -15.9052
            3   C5a C    24.5220  -15.8409
            4   C1b C    23.3889  -14.8424
            5   C5a C    20.6769  -16.9286
            6   R   R    25.6693  -16.4935
            7   O5a O    24.5161  -14.5172
            8   S1a S    22.2415  -14.0356
            9   C1c C    19.3846  -16.6760
            10  O5a O    21.1119  -18.1694
            11  C1b C    18.9307  -15.5814
            12  R   R    18.5251  -17.6758
            13  S1a S    19.7204  -14.4877
BOND        12
            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    9  11 1
            11    9  12 1 #Up
            12   11  13 1


entry: C00343
name: --- - Oxidized thioredoxin - Thioredoxin disulfide - Thioredoxin sulfide
formula: C6H7NO2S2R2
kcf:
ATOM        13
            1   C1y C    23.3857  -16.4818
            2   N1x N    21.6378  -15.9224
            3   C5a C    24.4572  -15.8652
            4   C1x C    23.3868  -14.9153
            5   C5x C    20.8212  -16.8900
            6   R   R    25.5417  -16.4758
            7   O5a O    24.4513  -14.6111
            8   S3x S    22.3022  -14.2904
            9   C1y C    19.5986  -16.6514
            10  O5x O    21.3054  -18.1310
            11  C1x C    19.1728  -15.6195
            12  R   R    18.7180  -17.5954
            13  S3x S    19.9836  -14.5184
BOND        13
            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    9  11 1
            11    9  12 1 #Up
            12   11  13 1
            13   13   8 1


entry: C00344
name: --- - Phosphatidylglycerol - 3-(3-sn-Phosphatidyl)glycerol - 3(3-Phosphatidyl-)glycerol - PtdGro
formula: C8H13O10PR2
kcf:
ATOM        21
            1   P1b P     0.3931   -0.9034
            2   O2b O    -0.4310   -0.9034
            3   O2b O     1.2172   -0.9034
            4   O1c O     0.3897   -1.7276
            5   O3b O     0.3897   -0.0793
            6   C1b C    -1.2552   -0.9034
            7   C1b C     2.0448   -0.9034
            8   C1c C    -1.2517   -0.0793
            9   C1c C     2.0414   -0.0793
            10  O7a O    -2.0759   -0.0793
            11  C1b C    -1.2552    0.7448
            12  C1b C     2.0345    0.7448
            13  O1a O     2.8655   -0.0793
            14  C7a C    -2.9035   -0.0793
            15  O7a O    -0.4310    0.7448
            16  O1a O     2.8621    0.7448
            17  O7a O    -2.9069    0.7448
            18  R   R    -3.7276   -0.0793
            19  C7a C     0.3931    0.7448
            20  O7a O     0.3897    1.5724
            21  R   R     1.2172    0.7448
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     3   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1
            11    9  12 1
            12    9  13 1
            13   10  14 1
            14   11  15 1
            15   12  16 1
            16   14  17 2
            17   14  18 1
            18   15  19 1
            19   19  20 2
            20   19  21 1


entry: C00345
name: --- - 6-Phospho-D-gluconate
formula: C6H13O10P
kcf:
ATOM        17
            1   P1b P    25.7437  -14.7955
            2   O2b O    24.3467  -14.8019
            3   O1c O    27.1406  -14.7955
            4   O1c O    25.7437  -16.1989
            5   O3b O    25.7372  -13.3985
            6   C1b C    23.1364  -15.5036
            7   C1c C    23.1364  -16.9070
            8   C1c C    21.9197  -17.6023
            9   O1a O    24.3467  -17.6023
            10  C1c C    20.7093  -16.9070
            11  O1a O    21.9197  -19.0059
            12  C1c C    19.4990  -17.6023
            13  O1a O    20.7093  -15.5036
            14  C6a C    18.2823  -16.9070
            15  O1a O    19.4990  -19.0059
            16  O6a O    18.2886  -15.5036
            17  O6a O    17.0719  -17.6088
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 #Up
            9     8  10 1
            10    8  11 1 #Up
            11   10  12 1
            12   10  13 1 #Up
            13   12  14 1
            14   12  15 1 #Up
            15   14  16 1
            16   14  17 2


entry: C00346
formula: C2H8NO4P
name:
--- 
- Ethanolamine phosphate
- O-Phosphorylethanolamine
- Phosphoethanolamine
- O-Phosphoethanolamine

kcf:
ATOM        8
            1   O2b O    22.5787  -16.1361
            2   P1b P    23.9761  -16.1996
            3   C1b C    21.3616  -16.9081
            4   O1c O    25.3734  -16.1996
            5   O1c O    24.0396  -14.7323
            6   O3b O    24.0396  -17.6736
            7   C1b C    20.1509  -16.2061
            8   N1a N    18.9402  -16.9081
BOND        7
            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     7   8 1


entry: C00347
name: --- - Long-chain carboxylate - Long-chain carboxylic acid
formula: C3H5O2R
kcf:
ATOM        6
            1   C1b C    28.7573  -21.2453
            2   C6a C    29.9638  -20.5458
            3   C1b C    27.5444  -20.5458
            4   O6a O    29.9638  -19.1468
            5   R   R    26.3379  -21.2453
            6   O6a O    31.1868  -21.2505
BOND        5
            1     1   2 1
            2     1   3 1
            3     2   4 2
            4     3   5 1
            5     2   6 1


entry: C00348
name: --- - Undecaprenyl phosphate
formula: C55H91O4P
kcf:
ATOM        60
            1   C2b C    -3.6163   -8.6750
            2   C1b C    -2.9019   -8.2625
            3   C2c C    -4.3308   -8.2625
            4   C1a C    -5.0453   -8.6750
            5   C1a C    -4.3308   -7.4375
            6   C1b C    -2.1874   -8.6750
            7   C2b C    -0.7585   -8.6750
            8   C1b C    -0.0440   -8.2625
            9   C2c C    -1.4729   -8.2625
            10  C1a C    -1.4729   -7.4375
            11  C1b C     0.6705   -8.6750
            12  C2b C     2.0994   -8.6750
            13  C1b C     2.8139   -8.2625
            14  C2c C     1.3850   -8.2625
            15  C1a C     1.3850   -7.4375
            16  C1b C     3.5284   -8.6750
            17  C2b C     4.9573   -8.6750
            18  C1b C     5.6718   -8.2625
            19  C2c C     4.2428   -8.2625
            20  C1a C     4.2428   -7.4375
            21  C1b C     6.3863   -8.6750
            22  C2b C     7.8152   -8.6750
            23  C1b C     8.5297   -8.2625
            24  C2c C     7.1007   -8.2625
            25  C1a C     7.1007   -7.4375
            26  C1b C     9.2441   -8.6750
            27  C2b C    10.6731   -8.6750
            28  C1b C    11.3876   -8.2625
            29  C2c C     9.9586   -8.2625
            30  C1a C     9.9586   -7.4375
            31  C1b C    12.1020   -8.6750
            32  C2b C    13.5310   -8.6750
            33  C1b C    14.2454   -8.2625
            34  C2c C    12.8165   -8.2625
            35  C1a C    12.8165   -7.4375
            36  C1b C    14.9599   -8.6750
            37  C2b C    16.3888   -8.6750
            38  C1b C    17.1033   -8.2625
            39  C2c C    15.6744   -8.2625
            40  C1a C    15.6744   -7.4375
            41  C1b C    17.8178   -8.6750
            42  C2b C    19.2467   -8.6750
            43  C1b C    19.9612   -8.2625
            44  C2c C    18.5323   -8.2625
            45  C1a C    18.5323   -7.4375
            46  C1b C    20.6757   -8.6750
            47  C2b C    22.1046   -8.6750
            48  C1b C    22.8191   -8.2625
            49  C2c C    21.3901   -8.2625
            50  C1a C    21.3901   -7.4375
            51  C1b C    23.5336   -8.6750
            52  C2b C    24.9625   -8.6750
            53  C1b C    25.6770   -8.2625
            54  C2c C    24.2480   -8.2625
            55  C1a C    24.2480   -7.4375
            56  O2b O    26.5206   -8.7333
            57  P1b P    27.3435   -8.7191
            58  O1c O    28.1704   -8.7191
            59  O1c O    27.3435   -7.8957
            60  O3b O    27.3435   -9.5495
BOND        59
            1    28  31 1
            2    13  16 1
            3     7   9 2
            4    32  33 1
            5     9   6 1
            6    32  34 2
            7    34  31 1
            8    17  18 1
            9    34  35 1
            10    3   5 1
            11   33  36 1
            12   17  19 2
            13   19  16 1
            14   37  38 1
            15    9  10 1
            16   37  39 2
            17   39  36 1
            18   19  20 1
            19   39  40 1
            20    1   3 2
            21   38  41 1
            22   18  21 1
            23    8  11 1
            24   42  43 1
            25    2   6 1
            26   42  44 2
            27   44  41 1
            28   22  23 1
            29   44  45 1
            30    1   2 1
            31   43  46 1
            32   22  24 2
            33   24  21 1
            34   47  48 1
            35   12  13 1
            36   47  49 2
            37   49  46 1
            38   24  25 1
            39   49  50 1
            40    3   4 1
            41   48  51 1
            42   23  26 1
            43   12  14 2
            44   52  53 1
            45   14  11 1
            46   52  54 2
            47   54  51 1
            48   27  28 1
            49   54  55 1
            50    7   8 1
            51   53  56 1
            52   27  29 2
            53   29  26 1
            54   14  15 1
            55   29  30 1
            56   57  56 1
            57   57  58 1
            58   57  59 1
            59   57  60 2


entry: C00349
name: --- - 2-Methyl-3-oxopropanoate - 3-Oxo-2-methylpropanoate - Methylmalonate semialdehyde
formula: C4H6O3
kcf:
ATOM        7
            1   C1c C    22.1537  -16.5424
            2   C6a C    20.9444  -15.8412
            3   C4a C    23.3629  -15.8412
            4   C1a C    22.1537  -17.9380
            5   O6a O    19.7288  -16.5424
            6   O6a O    20.9444  -14.4391
            7   O4a O    24.5785  -16.5424
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 2


entry: C00350
formula: C7H12NO8PR2
name:
--- 
- Phosphatidylethanolamine
- (3-Phosphatidyl)ethanolamine
- (3-Phosphatidyl)-ethanolamine
- Cephalin
- O-(1-beta-Acyl-2-acyl-sn-glycero-3-phospho)ethanolamine
- 1-Acyl-2-acyl-sn-glycero-3-phosphoethanolamine

kcf:
ATOM        19
            1   C1c C    -0.9793    0.1241
            2   C1b C    -0.9724   -0.9655
            3   C1b C    -0.9724    1.1483
            4   O7a O    -1.9069    0.1069
            5   O2b O    -0.1828   -0.9655
            6   O7a O    -0.1828    1.1483
            7   C7a C    -2.6966    0.1069
            8   P1b P     0.6034   -0.9655
            9   C7a C     0.6034    1.1483
            10  O7a O    -2.7000    0.9000
            11  R   R    -3.4828    0.1069
            12  O2b O     1.3931   -0.9655
            13  O1c O     0.6000   -1.7586
            14  O3b O     0.6034   -0.1448
            15  O7a O     0.6000    1.9379
            16  R   R     1.3931    1.1483
            17  C1b C     2.0759   -0.5724
            18  C1b C     2.7621   -0.9655
            19  N1a N     3.4448   -0.5724
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     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


entry: C00352
name: --- - D-Glucosamine 6-phosphate - D-Glucosamine phosphate
formula: C6H14NO8P
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  -16.5513
            6   C1b C    21.6868  -14.3901
            7   C1y C    22.8992  -15.0892
            8   C1y C    22.8992  -16.5005
            9   O2x O    24.1053  -14.3901
            10  C1y C    24.1053  -17.2126
            11  O1a O    21.6868  -17.1935
            12  C1y C    25.3306  -15.0892
            13  C1y C    25.3306  -16.5005
            14  O1a O    24.1053  -18.6811
            15  O1a O    26.5367  -14.3901
            16  N1a N    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 1 #Down
            15   13  16 1 #Down
            16   12  13 1


entry: C00353
formula: C20H36O7P2
name:
--- 
- Geranylgeranyl diphosphate
- Geranylgeranyl pyrophosphate
- all-trans-Geranylgeranyl diphosphate
- all-trans-Geranylgeranyl pyrophosphate

kcf:
ATOM        29
            1   O2b O     8.2375   -2.1333
            2   P1b P     8.9858   -2.1299
            3   O2c O     9.7375   -2.1299
            4   O1c O     8.9858   -1.3781
            5   O3b O     8.9893   -2.8781
            6   P1b P    10.4858   -2.1299
            7   O1c O    11.2375   -2.1299
            8   O1c O    10.4858   -1.3781
            9   O3b O    10.4858   -2.8781
            10  C1a C    -3.1625   -2.1667
            11  C2c C    -2.4500   -1.7542
            12  C2b C    -1.7375   -2.1625
            13  C1b C    -1.0250   -1.7500
            14  C1b C    -0.3125   -2.1583
            15  C2c C     0.4000   -1.7458
            16  C2b C     1.1125   -2.1542
            17  C1b C     1.8250   -1.7417
            18  C1b C     2.5375   -2.1500
            19  C2c C     3.2500   -1.7375
            20  C2b C     3.9625   -2.1458
            21  C1b C     4.6750   -1.7333
            22  C1b C     5.3875   -2.1417
            23  C2c C     6.1000   -1.7292
            24  C2b C     6.8125   -2.1375
            25  C1b C     7.5250   -1.7250
            26  C1a C    -2.4542   -0.9292
            27  C1a C     0.3958   -0.9208
            28  C1a C     3.2458   -0.9125
            29  C1a C     6.0958   -0.9042
BOND        28
            1     6   7 1
            2    15  16 2
            3     6   8 1
            4    16  17 1
            5     6   9 2
            6    17  18 1
            7    18  19 1
            8     1   2 1
            9    19  20 2
            10   10  11 1
            11   20  21 1
            12    2   3 1
            13   21  22 1
            14   11  12 2
            15   22  23 1
            16    2   4 1
            17   23  24 2
            18   12  13 1
            19   24  25 1
            20   25   1 1
            21    2   5 2
            22   11  26 1
            23   13  14 1
            24   15  27 1
            25    3   6 1
            26   19  28 1
            27   14  15 1
            28   23  29 1


entry: C00354
name: --- - D-Fructose 1,6-bisphosphate
formula: C6H14O12P2
kcf:
ATOM        20
            1   C1y C    27.9432  -16.6727
            2   C1y C    29.3443  -16.6727
            3   C1z C    29.7773  -15.3401
            4   O2x O    28.6438  -14.5165
            5   C1y C    27.5102  -15.3401
            6   O1a O    27.1195  -17.8063
            7   O1a O    30.1680  -17.8063
            8   C1b C    26.1895  -14.9109
            9   C1b C    31.1785  -15.3401
            10  O1a O    29.7773  -13.9389
            11  O2b O    25.1443  -15.8519
            12  O2b O    31.8753  -14.1333
            13  P1b P    33.2676  -14.1333
            14  P1b P    23.7431  -15.8519
            15  O3b O    22.3419  -15.8519
            16  O1c O    23.7431  -14.4308
            17  O1c O    23.7430  -17.2332
            18  O3b O    34.6688  -14.1333
            19  O1c O    33.2676  -15.5518
            20  O1c O    33.2676  -12.7494
BOND        20
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1 #Down
            7     2   7 1 #Up
            8     5   8 1 #Up
            9     3   9 1
            10    3  10 1
            11    8  11 1
            12    9  12 1
            13   12  13 1
            14   11  14 1
            15   14  15 2
            16   14  16 1
            17   14  17 1
            18   13  18 2
            19   13  19 1
            20   13  20 1


entry: C00355
formula: C9H11NO4
name:
--- 
- 3,4-Dihydroxy-L-phenylalanine
- L-Dopa
- 3-Hydroxy-L-tyrosine
- L-beta-(3,4-Dihydroxyphenyl)alanine
- Levodopa
- Dihydroxy-L-phenylalanine

kcf:
ATOM        14
            1   C8y C    28.7270  -19.0636
            2   C8y C    28.7270  -20.4682
            3   C8x C    27.5205  -18.3699
            4   O1a O    29.9450  -18.3699
            5   C8x C    27.5205  -21.1735
            6   O1a O    29.9450  -21.1676
            7   C8y C    26.3023  -19.0636
            8   C8x C    26.3023  -20.4682
            9   C1b C    25.0842  -18.3758
            10  C1c C    23.8718  -19.0693
            11  C6a C    22.6536  -18.3758
            12  N1a N    23.8718  -20.4682
            13  O6a O    21.4414  -19.0693
            14  O6a O    22.6536  -16.9827
BOND        14
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     5   8 1
            8     7   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 1 #Down
            12   11  13 1
            13   11  14 2
            14    7   8 2


entry: C00356
formula: C27H44N7O20P3S
name:
--- 
- (S)-3-Hydroxy-3-methylglutaryl-CoA
- Hydroxymethylglutaryl-CoA
- Hydroxymethylglutaroyl coenzyme A
- HMG-CoA
- 3-Hydroxy-3-methylglutaryl-CoA

kcf:
ATOM        58
            1   N4y N     0.2103    2.8517
            2   C1y C    -0.0931    1.5828
            3   C8y C    -1.0690    2.8517
            4   C8x C     0.2138    3.5931
            5   O2x O    -0.6966    2.0207
            6   C1y C    -0.3138    0.8931
            7   C8y C    -1.0690    3.5931
            8   N5x N    -1.7103    2.4793
            9   N5x N    -0.4276    3.9655
            10  C1y C    -1.2931    1.5931
            11  C1y C    -1.0586    0.8931
            12  O1a O     0.1172    0.3034
            13  C8y C    -1.7103    3.9586
            14  C8x C    -2.3448    2.8517
            15  C1b C    -1.9793    1.8069
            16  O2b O    -1.4345    0.3690
            17  N5x N    -2.3448    3.5931
            18  N1a N    -1.7103    4.6897
            19  O2b O    -2.9793    1.3345
            20  P1b P    -2.2138    0.3759
            21  P1b P    -4.1448    1.3207
            22  O1c O    -2.2310    1.1000
            23  O1c O    -2.9310    0.3552
            24  O3b O    -2.2207   -0.3621
            25  O2c O    -4.1483   -0.2276
            26  O1c O    -4.1586    2.0379
            27  O3b O    -4.8828    1.3345
            28  P1b P    -4.1414   -1.7207
            29  O2b O    -3.3793   -1.7035
            30  O1c O    -4.1552   -2.5862
            31  O3b O    -4.8793   -1.7069
            32  C1b C    -2.7483   -1.3414
            33  C1d C    -2.1138   -1.7069
            34  C1c C    -1.4828   -1.3414
            35  C1a C    -2.1034   -2.4414
            36  C1a C    -2.1448   -0.9172
            37  C5a C    -0.8483   -1.7069
            38  O1a O    -1.4828   -0.6069
            39  N1b N    -0.2138   -1.3414
            40  O5a O    -0.8483   -2.4379
            41  C1b C     0.4207   -1.7069
            42  C1b C     1.0552   -1.3414
            43  C5a C     1.6862   -1.7069
            44  N1b N     2.3207   -1.3414
            45  O5a O     1.6862   -2.4379
            46  C1b C     2.9552   -1.7069
            47  C1b C     3.5897   -1.3414
            48  S2a S     4.2241   -1.7069
            49  C5a C     4.8552   -1.3379
            50  C1b C     5.4897   -1.7069
            51  O5a O     4.8552   -0.6069
            52  C1d C     6.1241   -1.3379
            53  C1b C     6.7586   -1.7069
            54  C1a C     6.7276   -0.9793
            55  O1a O     6.1241   -0.6069
            56  C6a C     6.7586   -2.4379
            57  O6a O     6.1241   -2.8000
            58  O6a O     7.3931   -2.8000
BOND        60
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   52  54 1
            54   52  55 1 #Up
            55   53  56 1
            56   56  57 1
            57   56  58 2
            58    7   9 1
            59   10  11 1
            60   14  17 1


entry: C00357
name: --- - N-Acetyl-D-glucosamine 6-phosphate
formula: C8H16NO9P
kcf:
ATOM        19
            1   C1y C     1.2483   -0.1000
            2   C1y C     0.5276   -0.5138
            3   C1y C     1.2483    0.7276
            4   N1b N     1.9655   -0.5138
            5   C1y C    -0.1828   -0.1000
            6   O1a O     0.5276   -1.3345
            7   O2x O     0.5276    1.1414
            8   O1a O     1.9655    1.1414
            9   C5a C     1.9655   -1.3345
            10  C1y C    -0.1828    0.7276
            11  O1a O    -0.8931   -0.5138
            12  C1a C     2.6793   -1.7483
            13  O5a O     1.2517   -1.7483
            14  C1b C    -0.8931    1.1414
            15  O2b O    -1.5276    0.6103
            16  P1b P    -2.3552    0.6138
            17  O1c O    -3.1793    0.6138
            18  O1c O    -2.3517    1.4345
            19  O3b O    -2.3379   -0.2379
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 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    9  12 1
            12    9  13 2
            13   10  14 1 #Up
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   16  18 1
            18   16  19 2
            19    7  10 1


entry: C00360
formula: C10H14N5O6P
name:
--- 
- dAMP
- 2'-Deoxyadenosine 5'-phosphate
- 2'-Deoxyadenosine 5'-monophosphate
- Deoxyadenylic acid
- Deoxyadenosine monophosphate

kcf:
ATOM        22
            1   N4y N     0.9517    0.4138
            2   C8y C     1.5793   -0.0207
            3   C1y C     0.1897    0.1690
            4   C8x C     1.2345    1.2379
            5   C8y C     2.3069    0.5138
            6   N5x N     1.6586   -0.8586
            7   O2x O    -0.4793    0.6690
            8   C1x C    -0.0621   -0.5690
            9   N5x N     2.0862    1.2310
            10  C8y C     3.0483    0.1862
            11  C8x C     2.4414   -1.2069
            12  C1y C    -1.1310    0.2034
            13  C1y C    -0.8759   -0.5690
            14  N5x N     3.1448   -0.6897
            15  N1a N     3.7000    0.6724
            16  C1b C    -1.9103    0.4552
            17  O1a O    -1.1414   -1.3483
            18  O2b O    -2.5241   -0.0966
            19  P1b P    -3.3483   -0.0966
            20  O1c O    -3.3517   -0.9241
            21  O1c O    -4.1724   -0.0966
            22  O3b O    -3.3517    0.7276
BOND        24
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13   10  14 2
            14   10  15 1
            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    5   9 1
            23   11  14 1
            24   12  13 1


entry: C00361
name: --- - dGDP - 2'-Deoxyguanosine 5'-diphosphate
formula: C10H15N5O10P2
kcf:
ATOM        27
            1   C8y C     2.2586    0.0655
            2   N4y N     1.6345    0.5034
            3   C8y C     2.9862    0.6034
            4   N5x N     2.3379   -0.7759
            5   C1y C     0.8724    0.2552
            6   C8x C     1.9103    1.3276
            7   N5x N     2.7655    1.3207
            8   C8y C     3.7241    0.2724
            9   C8y C     3.1207   -1.1172
            10  O2x O     0.2000    0.7586
            11  C1x C     0.6172   -0.4862
            12  N4x N     3.8207   -0.6034
            13  O5x O     4.3793    0.7621
            14  N1a N     3.2103   -1.9345
            15  C1y C    -0.4517    0.2897
            16  C1y C    -0.1966   -0.4862
            17  C1b C    -1.2310    0.5448
            18  O1a O    -0.4621   -1.2621
            19  O2b O    -1.8483   -0.0069
            20  P1b P    -2.6724   -0.0069
            21  O2c O    -3.4966   -0.0069
            22  O1c O    -2.6759   -0.8310
            23  O3b O    -2.6759    0.8207
            24  P1b P    -4.3207    0.0000
            25  O1c O    -4.3276   -0.8276
            26  O1c O    -5.1483    0.0000
            27  O3b O    -4.3276    0.8241
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 2
            9     5  10 1
            10    5  11 1
            11    8  12 1
            12    8  13 2
            13    9  14 1
            14   10  15 1
            15   11  16 1
            16   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: C00362
formula: C10H14N5O7P
name:
--- 
- dGMP
- 2'-Deoxyguanosine 5'-monophosphate
- 2'-Deoxyguanosine 5'-phosphate
- Deoxyguanylic acid
- Deoxyguanosine monophosphate

kcf:
ATOM        23
            1   C8y C     1.4655    0.0621
            2   N4y N     0.8414    0.5034
            3   C8y C     2.2000    0.6034
            4   N5x N     1.5483   -0.7759
            5   C1y C     0.0828    0.2517
            6   C8x C     1.1241    1.3276
            7   N5x N     1.9793    1.3207
            8   C8y C     2.9379    0.2724
            9   C8y C     2.3276   -1.1172
            10  O2x O    -0.5897    0.7586
            11  C1x C    -0.1759   -0.4862
            12  N4x N     3.0345   -0.6034
            13  O5x O     3.5897    0.7621
            14  N1a N     2.4172   -1.9345
            15  C1y C    -1.2379    0.2862
            16  C1y C    -0.9897   -0.4862
            17  C1b C    -2.0207    0.5448
            18  O1a O    -1.2483   -1.2621
            19  O2b O    -2.6345   -0.0069
            20  P1b P    -3.4552   -0.0069
            21  O1c O    -3.4586   -0.8276
            22  O1c O    -4.2759   -0.0069
            23  O3b O    -3.4586    0.8138
BOND        25
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     5   2 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    8  12 1
            12    8  13 2
            13    9  14 1
            14   10  15 1
            15   11  16 1
            16   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    6   7 2
            24    9  12 1
            25   15  16 1


entry: C00363
name: --- - dTDP - Deoxythymidine 5'-diphosphate
formula: C10H16N2O11P2
kcf:
ATOM        25
            1   C1y C     1.2207    0.0000
            2   N4y N     2.0103    0.2621
            3   O2x O     0.5759    0.4759
            4   C1x C     0.9759   -0.8069
            5   C8y C     2.6310   -0.2897
            6   C8x C     2.1828    1.0690
            7   C1y C    -0.1000   -0.0172
            8   C1y C     0.1483   -0.8069
            9   N4x N     3.4241   -0.0310
            10  O5x O     2.4690   -1.1000
            11  C8y C     2.9655    1.3345
            12  C1b C    -0.8862    0.2379
            13  O1a O    -0.3414   -1.4724
            14  C8y C     3.5931    0.7828
            15  C1a C     3.1276    2.1448
            16  O2b O    -1.5000   -0.3138
            17  O5x O     4.3793    1.0379
            18  P1b P    -2.3241   -0.3138
            19  O2c O    -3.1517   -0.3138
            20  O1c O    -2.3310   -1.1414
            21  O3b O    -2.3310    0.5103
            22  P1b P    -3.9759   -0.3103
            23  O1c O    -3.9793   -1.1379
            24  O1c O    -4.8000   -0.3103
            25  O3b O    -3.9793    0.5138
BOND        26
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25    7   8 1
            26   11  14 1


entry: C00364
formula: C10H15N2O8P
name:
--- 
- dTMP
- Thymidine 5'-phosphate
- Deoxythymidine 5'-phosphate
- Thymidylic acid
- 5'-Thymidylic acid
- Thymidine monophosphate
- Deoxythymidylic acid
- Thymidylate

kcf:
ATOM        21
            1   C1y C     0.4241   -0.0586
            2   N4y N     1.2138    0.2034
            3   O2x O    -0.2207    0.4172
            4   C1x C     0.1793   -0.8690
            5   C8y C     1.8345   -0.3483
            6   C8x C     1.3862    1.0103
            7   C1y C    -0.8966   -0.0793
            8   C1y C    -0.6483   -0.8690
            9   N4x N     2.6276   -0.0897
            10  O5x O     1.6724   -1.1586
            11  C8y C     2.1690    1.2759
            12  C1b C    -1.6828    0.1793
            13  O1a O    -1.1379   -1.5310
            14  C8y C     2.7931    0.7241
            15  C1a C     2.3310    2.0828
            16  O2b O    -2.2966   -0.3759
            17  O5x O     3.5828    0.9793
            18  P1b P    -3.1207   -0.3759
            19  O1c O    -3.1276   -1.2000
            20  O1c O    -3.9483   -0.3759
            21  O3b O    -3.1276    0.4517
BOND        22
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21    7   8 1
            22   11  14 1


entry: C00365
formula: C9H13N2O8P
name:
--- 
- dUMP
- Deoxyuridylic acid
- Deoxyuridine monophosphate
- Deoxyuridine 5'-phosphate
- 2'-Deoxyuridine 5'-phosphate

kcf:
ATOM        20
            1   N4y N     1.3241    0.3138
            2   C1y C     0.5310    0.0517
            3   C8y C     1.9448   -0.2379
            4   C8x C     1.4966    1.1207
            5   O2x O    -0.1138    0.5276
            6   C1x C     0.2897   -0.7586
            7   N4x N     2.7345    0.0207
            8   O5x O     1.7793   -1.0483
            9   C8x C     2.2793    1.3862
            10  C1y C    -0.7862    0.0310
            11  C1y C    -0.5379   -0.7586
            12  C8y C     2.9035    0.8345
            13  C1b C    -1.5759    0.2862
            14  O1a O    -1.0310   -1.4207
            15  O5x O     3.6897    1.0897
            16  O2b O    -2.1586   -0.2897
            17  P1b P    -2.9862   -0.2897
            18  O1c O    -2.9897   -1.1138
            19  O1c O    -3.8103   -0.2897
            20  O3b O    -2.9897    0.5379
BOND        21
            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    9  12 1
            21   10  11 1


entry: C00366
name: --- - Urate - Uric acid
formula: C5H4N4O3
kcf:
ATOM        12
            1   C8y C    22.1034  -17.5175
            2   C8y C    22.1034  -16.1874
            3   N4x N    24.4005  -17.5175
            4   N4x N    20.9488  -18.1884
            5   C8y C    20.9488  -15.5287
            6   N4x N    23.3219  -15.5166
            7   C8y C    24.4005  -16.1874
            8   C8y C    19.8064  -17.5175
            9   N4x N    19.8064  -16.1874
            10  O5x O    20.9429  -14.3509
            11  O5x O    25.5430  -15.5287
            12  O5x O    18.6699  -18.1642
BOND        13
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    7  11 2
            11    8  12 2
            12    6   7 1
            13    8   9 1


entry: C00367
name: --- - Casein
formula: C6H8N3O4R3
kcf:
ATOM        16
            1   C5a C     0.2517    0.1655
            2   C1c C    -0.4207   -0.2241
            3   N1b N     1.4414   -0.2069
            4   O5a O     0.2517    0.9345
            5   N1b N    -1.0897    0.1655
            6   R   R    -0.4207   -1.0000
            7   C1c C     2.1138    0.1828
            8   C5a C    -2.1172   -0.1483
            9   C6a C     2.7828   -0.2069
            10  R   R     2.1138    0.9517
            11  C1c C    -2.7862    0.2379
            12  O5a O    -2.1172   -0.9207
            13  O6a O     2.7793   -0.9828
            14  O6a O     3.4517    0.1828
            15  N1a N    -3.4586   -0.1483
            16  R   R    -2.7862    1.0138
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     5   8 1
            8     7   9 1
            9     7  10 1
            10    8  11 1
            11    8  12 2
            12    9  13 1
            13    9  14 2
            14   11  15 1
            15   11  16 1


entry: C00369
name: --- - Starch
formula: (C12H20O10)n
kcf:
ATOM        24
            1   C1y C    29.2000  -14.1889
            2   C1y C    29.2000  -12.8973
            3   O2a O    28.0914  -14.8347
            4   C1y C    30.3194  -14.8400
            5   O2x O    30.3194  -12.2570
            6   C1b C    28.0968  -12.2570
            7   C1y C    26.9775  -15.4805
            8   C1y C    31.4387  -14.1889
            9   O1a O    30.3194  -16.1263
            10  C1y C    31.4387  -12.8973
            11  O1a O    27.1120  -13.0911
            12  O2x O    25.8527  -14.8347
            13  C1y C    26.9775  -16.7666
            14  O1a O    32.5580  -14.8400
            15  O1a O    32.5580  -12.2570
            16  C1y C    24.7332  -15.4805
            17  C1y C    25.8527  -17.4179
            18  O1a O    28.0914  -17.4179
            19  Z   *    35.2597  -12.2570
            20  C1x C    24.7332  -16.7666
            21  C1b C    23.6355  -14.8347
            22  O1a O    25.8527  -18.7040
            23  O1a O    22.6452  -15.6689
            24  Z   *    20.4776  -18.4625
BOND        25
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Down
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Down
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   15  19 1
            19   16  20 1
            20   16  21 1 #Up
            21   17  22 1 #Up
            22   21  23 1
            23    8  10 1
            24   17  20 1
            25   20  24 1 #Down


entry: C00370
name: --- - Sterol
formula: C17H28O
kcf:
ATOM        18
            1   C1y C    22.2478  -15.8420
            2   C1y C    23.4694  -16.5382
            3   C1y C    21.0450  -16.5509
            4   C1x C    22.2351  -14.4303
            5   C1y C    24.6848  -15.8293
            6   C1x C    23.4756  -17.9434
            7   C1y C    21.0450  -17.9372
            8   C1x C    19.8361  -15.8609
            9   C1x C    23.4567  -13.7214
            10  C1y C    24.6910  -14.4177
            11  C1x C    26.0267  -16.2598
            12  C1x C    22.2604  -18.6397
            13  C1x C    19.8361  -18.6461
            14  C1x C    18.6460  -16.5509
            15  C1x C    26.0393  -13.9872
            16  C1x C    26.8496  -15.1393
            17  C1y C    18.6460  -17.9372
            18  O1a O    17.4497  -18.6208
BOND        21
            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    6  12 1
            12    7  13 1
            13    8  14 1
            14   10  15 1
            15   11  16 1
            16   13  17 1
            17   17  18 1
            18    7  12 1
            19    9  10 1
            20   14  17 1
            21   15  16 1


entry: C00371
formula: C10H13N5O
name:
--- 
- Zeatin
- N6-(4-Hydroxyisopentenyl)adenine
- (E)-2-Methyl-4-(1H-purin-6-ylamino)but-2-en-1-ol
- trans-Zeatin

kcf:
ATOM        16
            1   C8y C    21.1758  -17.5865
            2   C8y C    21.1758  -18.9269
            3   C8y C    20.0121  -16.9283
            4   N5x N    22.3091  -16.9223
            5   N4x N    23.4912  -18.9269
            6   N5x N    20.0121  -19.6031
            7   N5x N    18.8666  -17.5865
            8   N1b N    20.0061  -15.6001
            9   C8x C    23.4912  -17.5865
            10  C8x C    18.8666  -18.9269
            11  C1b C    21.3281  -15.0152
            12  C2b C    21.9192  -13.9063
            13  C2c C    23.3693  -13.9307
            14  C1b C    24.0273  -12.7791
            15  C1a C    24.0335  -15.0762
            16  O1a O    25.3557  -12.7729
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     3   8 1
            8     4   9 2
            9     6  10 2
            10    8  11 1
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16    5   9 1
            17    7  10 1


entry: C00372
formula: (C12H20O11)n
name:
--- 
- Dextran
- 1,6-alpha-D-Glucan
- (1,6-alpha-D-Glucosyl)n
- (1,6-alpha-D-Glucosyl)n+1
- (1,6-alpha-D-Glucosyl)m
- (1,6-alpha-D-Glucosyl)m+1
- Dextran 40
- Dextran 70

kcf:
ATOM        25
            1   C1y C    24.4284  -15.5263
            2   C1y C    24.4284  -16.8694
            3   C1y C    25.5701  -17.5410
            4   C1y C    26.7789  -16.8694
            5   C1y C    26.7789  -15.5263
            6   O2x O    25.5701  -14.8547
            7   C1b C    23.2867  -14.8547
            8   O1a O    25.5701  -18.8842
            9   O1a O    23.2867  -17.5410
            10  O1a O    27.9206  -17.5410
            11  O2a O    27.9206  -14.8547
            12  C1b C    29.0623  -15.5263
            13  C1y C    30.2040  -14.8547
            14  O1a O    22.1450  -15.5263
            15  O2x O    31.3457  -15.5263
            16  C1y C    32.5545  -14.8547
            17  C1y C    32.5545  -13.5115
            18  C1y C    31.4128  -12.8399
            19  C1y C    30.2040  -13.5115
            20  O1a O    31.4293  -11.4969
            21  O1a O    29.0464  -12.8303
            22  O1a O    33.7205  -12.8446
            23  O1a O    33.7121  -15.5359
            24  Z   *    36.1487  -15.5500
            25  Z   *    20.3719  -15.5358
BOND        26
            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     1   7 1 #Up
            8     3   8 1 #Up
            9     2   9 1 #Down
            10    4  10 1 #Down
            11    5  11 1 #Down
            12   11  12 1
            13   13  12 1 #Down
            14    7  14 1
            15   13  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   13  19 1
            21   18  20 1 #Down
            22   19  21 1 #Up
            23   17  22 1 #Up
            24   16  23 1 #Up
            25   23  24 1
            26   14  25 1


entry: C00373
name: --- - Elastin
formula: C27H48N6O6
kcf:
ATOM        39
            1   N1y N    29.8054  -15.9350
            2   C1y C    31.1870  -16.1756
            3   C5a C    28.6458  -16.8293
            4   C1x C    29.6326  -14.6706
            5   C1x C    31.8097  -15.0591
            6   C5a C    31.8653  -17.3043
            7   C1c C    27.3156  -16.2557
            8   O5a O    28.9007  -18.1432
            9   C1x C    30.8785  -14.0723
            10  N1b N    33.4730  -17.2713
            11  O5a O    31.2731  -18.5646
            12  N1b N    25.3807  -17.2241
            13  C1c C    27.0852  -14.9603
            14  C1a C    34.0818  -18.9200
            15  C5a C    23.8592  -16.2371
            16  C1a C    28.1462  -14.1524
            17  C1a C    26.0859  -14.1748
            18  C1b C    22.4837  -16.7800
            19  O5a O    23.8799  -15.1477
            20  N1b N    21.5628  -15.6799
            21  C5a C    19.8475  -16.5829
            22  C1c C    18.5522  -15.9105
            23  O5a O    19.9053  -17.9727
            24  N1b N    17.4112  -16.7001
            25  C1c C    18.5709  -14.5351
            26  C5a C    15.8070  -16.0155
            27  C1b C    19.4960  -13.7457
            28  C1a C    17.2120  -13.5415
            29  C1c C    14.5980  -16.7763
            30  O5a O    15.8070  -14.9633
            31  C1a C    19.1074  -12.4750
            32  C1b C    14.6619  -17.8408
            33  N1b N    13.3500  -16.0647
            34  C1c C    15.6216  -18.7174
            35  C5a C    12.2108  -16.9714
            36  C1a C    15.6216  -20.0619
            37  C1a C    16.7442  -18.2669
            38  C1a C    11.0040  -16.2905
            39  O5a O    11.5356  -18.4358
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     6  10 1
            10    6  11 2
            11    7  12 1 #Up
            12    7  13 1
            13   10  14 1
            14   12  15 1
            15   13  16 1
            16   13  17 1
            17   15  18 1
            18   15  19 2
            19   18  20 1
            20   20  21 1
            21   22  21 1 #Up
            22   21  23 2
            23   22  24 1
            24   22  25 1
            25   24  26 1
            26   25  27 1
            27   25  28 1 #Up
            28   26  29 1
            29   26  30 2
            30   27  31 1
            31   29  32 1 #Down
            32   29  33 1
            33   32  34 1
            34   33  35 1
            35   34  36 1
            36   34  37 1
            37   35  38 1
            38   35  39 2
            39    5   9 1


entry: C00374
name: --- - Heparin - Enoxaparin
formula: (C26H40N2O36S5)n
kcf:
ATOM        71
            1   C1y C    20.4913  -17.7526
            2   C1y C    21.6340  -18.4126
            3   C1y C    20.4913  -16.4396
            4   O2a O    18.8663  -18.7034
            5   C1y C    22.7624  -17.7526
            6   O2a O    21.6340  -19.7255
            7   O2x O    21.6340  -15.7868
            8   C1b C    19.3487  -15.7868
            9   C1y C    17.2411  -19.6333
            10  C1y C    22.7624  -16.4396
            11  N1b N    23.8348  -18.9726
            12  O1a O    18.2133  -16.4396
            13  C1y C    17.2411  -20.9461
            14  O2x O    16.1057  -18.9802
            15  O2a O    24.3874  -15.5100
            16  S4a S    25.7778  -18.9654
            17  C1y C    16.1057  -21.6061
            18  O2a O    18.7337  -22.5161
            19  C1y C    14.9630  -19.6333
            20  C1y C    26.0126  -14.5662
            21  O1d O    25.7706  -20.2783
            22  O3c O    25.7706  -17.6526
            23  O3c O    27.0976  -18.9654
            24  C1y C    14.9630  -20.9461
            25  O1a O    16.1057  -22.9189
            26  C6a C    13.8276  -18.9802
            27  C1y C    26.0126  -13.2534
            28  C1y C    27.1550  -15.2262
            29  O1a O    13.8204  -21.5989
            30  O6a O    12.6920  -19.6333
            31  O6a O    13.8276  -17.6674
            32  O2x O    27.1550  -12.6003
            33  C6a C    24.8770  -12.6003
            34  C1y C    28.2907  -14.5662
            35  O1a O    27.1550  -16.5462
            36  Z   *    11.0032  -21.5847
            37  C1y C    28.2907  -13.2534
            38  O6a O    23.7346  -13.2534
            39  O6a O    24.8770  -11.2875
            40  O2a O    30.7561  -15.9962
            41  O2a O    29.9229  -12.3093
            42  C1y C    31.5409  -11.3727
            43  C1y C    31.5409  -10.0597
            44  C1y C    32.6833  -12.0327
            45  O2x O    32.6833   -9.4069
            46  C1b C    30.4055   -9.4069
            47  C1y C    33.8190  -11.3727
            48  O1a O    32.6833  -13.3526
            49  C1x C    33.8190  -10.0597
            50  O2a O    29.0855   -9.3927
            51  N1b N    35.8644  -12.3127
            52  Z   *    36.2672   -8.6547
            53  S4a S    27.7725   -9.3855
            54  C5a C    35.8714  -13.6326
            55  O1d O    27.7655  -10.6985
            56  O3c O    27.7655   -8.0727
            57  O3c O    26.4596   -9.3785
            58  C1a C    37.0070  -14.2856
            59  O5a O    34.7290  -14.2856
            60  S4a S    18.7337  -23.9161
            61  O3c O    18.7337  -25.3161
            62  O3c O    20.1598  -23.9156
            63  O1d O    17.3602  -23.9165
            64  S4a S    21.6340  -21.1255
            65  O3c O    21.6340  -22.5255
            66  O3c O    23.0299  -21.1255
            67  O1d O    20.2301  -21.1254
            68  S4a S    30.7561  -17.3962
            69  O3c O    30.7561  -18.7962
            70  O3c O    32.1296  -17.3968
            71  O1d O    29.3304  -17.3956
BOND        74
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     9   4 1 #Up
            9     5  10 1
            10    5  11 1 #Down
            11    8  12 1
            12    9  13 1
            13    9  14 1
            14   10  15 1 #Down
            15   11  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   14  19 1
            19   20  15 1 #Down
            20   16  21 1
            21   16  22 2
            22   16  23 2
            23   17  24 1
            24   17  25 1 #Up
            25   19  26 1 #Down
            26   20  27 1
            27   20  28 1
            28   24  29 1 #Down
            29   26  30 1
            30   26  31 2
            31   27  32 1
            32   27  33 1 #Up
            33   28  34 1
            34   28  35 1 #Up
            35   29  36 1
            36   32  37 1
            37   33  38 1
            38   33  39 2
            39   34  40 1 #Down
            40   37  41 1 #Up
            41   42  41 1 #Down
            42   42  43 1
            43   42  44 1
            44   43  45 1
            45   43  46 1 #Up
            46   44  47 1
            47   44  48 1 #Up
            48   45  49 1
            49   46  50 1
            50   47  51 1 #Down
            51   49  52 1
            52   50  53 1
            53   51  54 1
            54   53  55 1
            55   53  56 2
            56   53  57 2
            57   54  58 1
            58   54  59 2
            59    7  10 1
            60   19  24 1
            61   34  37 1
            62   47  49 1
            63   18  60 1
            64   60  61 2
            65   60  62 2
            66   60  63 1
            67    6  64 1
            68   64  65 2
            69   64  66 2
            70   64  67 1
            71   40  68 1
            72   68  69 2
            73   68  70 2
            74   68  71 1


entry: C00375
name: --- - RCH2NH2
formula: CH4NR
kcf:
ATOM        3
            1   C1b C    22.1200  -16.5003
            2   N1a N    23.3312  -15.7981
            3   R   R    20.9088  -15.7981
BOND        2
            1     1   2 1
            2     1   3 1


entry: C00376
formula: C20H28O
name:
--- 
- Retinal
- Vitamin A aldehyde
- Retinene
- all-trans-Retinal
- all-trans-Vitamin A aldehyde
- all-trans-Retinene

kcf:
ATOM        21
            1   C2y C    17.3128  -15.8650
            2   C1z C    17.3128  -17.2822
            3   C2y C    16.0890  -15.1631
            4   C2b C    18.5236  -15.1565
            5   C1x C    16.0890  -17.9970
            6   C1a C    18.5301  -17.9778
            7   C1a C    17.3128  -19.0749
            8   C1x C    14.8716  -15.8650
            9   C1a C    16.0824  -13.7588
            10  C2b C    19.7410  -15.8587
            11  C1x C    14.8716  -17.2822
            12  C2c C    20.9518  -15.1502
            13  C2b C    22.1693  -15.8521
            14  C1a C    20.9518  -13.7524
            15  C2b C    23.3801  -15.1436
            16  C2b C    24.5975  -15.8392
            17  C2c C    25.8020  -15.1244
            18  C2b C    27.0193  -15.8200
            19  C1a C    25.8341  -13.8371
            20  C4a C    28.2173  -15.0407
            21  O4a O    29.4669  -15.6782
BOND        21
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    5  11 1
            11   10  12 1
            12   12  13 2
            13   12  14 1
            14   13  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 2
            18   17  19 1
            19   18  20 1
            20   20  21 2
            21    8  11 1


entry: C00378
name: --- - Thiamin - Thiamine - Vitamin B1 - Aneurin - Antiberiberi factor
formula: C12H17N4OS
kcf:
ATOM        18
            1   N5y N     0.3172    0.3759 #+
            2   C8y C     0.9000   -0.2138
            3   C1b C    -0.4000    0.7862
            4   C8x C     0.6966    1.1103
            5   C8y C     1.6345    0.1586
            6   C1a C     0.7690   -1.0276
            7   C8y C    -1.1138    0.3690
            8   S2x S     1.5103    0.9759
            9   C1b C     2.3690   -0.2172
            10  C8y C    -1.1138   -0.4586
            11  C8x C    -1.8379    0.7828
            12  C1b C     3.0621    0.2276
            13  N5x N    -1.8379   -0.8828
            14  N1a N    -0.4000   -0.8759
            15  N5x N    -2.5483    0.3690
            16  O1a O     3.7966   -0.1483
            17  C8y C    -2.5483   -0.4586
            18  C1a C    -3.2621   -0.8724
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
            11    9  12 1
            12   10  13 1
            13   10  14 1
            14   11  15 2
            15   12  16 1
            16   13  17 2
            17   17  18 1
            18    5   8 1
            19   15  17 1


entry: C00379
name: --- - Xylitol
formula: C5H12O5
kcf:
ATOM        10
            1   C1c C    22.0901  -16.1700
            2   C1c C    22.0901  -14.7662
            3   C1c C    22.0901  -17.5738
            4   O1a O    20.6861  -16.1700
            5   C1b C    22.0901  -13.3687
            6   O1a O    23.4874  -14.7662
            7   C1b C    22.0901  -18.9713
            8   O1a O    23.4874  -17.5738
            9   O1a O    23.3007  -12.6667
            10  O1a O    23.3007  -19.6733
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     5   9 1
            9     7  10 1


entry: C00380
name: --- - Cytosine
formula: C4H5N3O
kcf:
ATOM        8
            1   N5x N     0.5379    0.3138
            2   C8y C    -0.1828    0.7241
            3   C8y C     0.5379   -0.5172
            4   C8x C    -0.8931    0.3103
            5   N1a N    -0.1828    1.5517
            6   N4x N    -0.1759   -0.9345
            7   O5x O     1.2586   -0.9276
            8   C8x C    -0.8931   -0.5207
BOND        8
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 2
            8     6   8 1


entry: C00381
name: --- - Dolichol
formula: C10H20O(C5H8)n
kcf:
ATOM        16
            1   C2c C    -0.5483    0.0586
            2   C2b C     0.1724   -0.3586
            3   C1b C    -1.2655   -0.3586
            4   C1a C    -0.5552    0.8897
            5   C1b C     0.8862    0.0586
            6   C1b C    -2.0414    0.0586
            7   C1b C     1.7069   -0.3586
            8   C2b C    -2.7586   -0.3586
            9   C1c C     2.4241    0.0552
            10  C2c C    -3.4793    0.0586
            11  C1b C     3.1414   -0.3621
            12  C1a C     2.4207    0.8862
            13  C1a C    -4.2000   -0.3586
            14  C1a C    -3.4828    0.8897
            15  C1b C     3.8586    0.0483
            16  O1a O     4.5759   -0.3655
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 1
            11    9  12 1
            12   10  13 1
            13   10  14 1
            14   11  15 1
            15   15  16 1


entry: C00383
name: --- - Malonate - Malonic acid - Propanedioic acid
formula: C3H4O4
kcf:
ATOM        7
            1   C6a C    -0.7172   -0.0586
            2   C1b C     0.0000   -0.4759
            3   O6a O    -1.4379   -0.4759
            4   O6a O    -0.7172    0.7724
            5   C6a C     0.7172   -0.0586
            6   O6a O     1.4379   -0.4759
            7   O6a O     0.7172    0.7724
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     5   7 2


entry: C00384
name: --- - Neomycin
formula: C12H25N4O5R
comment:
Mixture of Neomycin A, B and C Neomycin A [CPD:C01441] Neomycin B [CPD:C01737] [DR:D05140] Neomycin C [CPD:C15652]

kcf:
ATOM        22
            1   R   R    21.4538  -17.7328
            2   O1a O    21.5239  -20.5367
            3   C1y C    22.7155  -19.8357
            4   C1y C    23.9072  -20.5367
            5   C1x C    25.0989  -19.8357
            6   C1y C    25.0989  -18.4337
            7   C1y C    23.9072  -17.7328
            8   C1y C    22.7155  -18.4337
            9   N1a N    23.9072  -21.9387
            10  N1a N    26.2905  -17.7328
            11  O2a O    23.9072  -16.3308
            12  C1y C    25.0989  -15.6298
            13  O2x O    26.2905  -16.3308
            14  C1y C    27.4822  -15.6298
            15  C1y C    27.4822  -14.2279
            16  C1y C    26.2905  -13.5269
            17  C1y C    25.0989  -14.2279
            18  C1b C    28.7440  -16.2607
            19  N1a N    28.7440  -17.6627
            20  N1a N    23.8371  -13.5269
            21  O1a O    26.2905  -12.1249
            22  O1a O    28.7440  -13.4568
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: C00385
name: --- - Xanthine
formula: C5H4N4O2
kcf:
ATOM        11
            1   C8y C    22.7075  -17.5317
            2   C8y C    22.7075  -16.2083
            3   N4x N    21.5583  -18.1996
            4   N5x N    23.8504  -18.1935
            5   C8y C    21.5583  -15.5525
            6   N4x N    24.9994  -16.2083
            7   C8y C    20.4274  -17.5317
            8   C8x C    24.9994  -17.5317
            9   N4x N    20.4274  -16.2083
            10  O5x O    21.5583  -14.3110
            11  O5x O    19.2903  -18.1755
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    7  11 2
            11    6   8 1
            12    7   9 1


entry: C00386
name: --- - Carnosine - Nalpha-(beta-alanyl)-L-histidine
formula: C9H14N4O3
kcf:
ATOM        16
            1   C1c C    20.1668  -11.9206
            2   C1b C    20.8852  -11.5107
            3   N1b N    19.4560  -11.5107
            4   C6a C    20.1668  -12.7473
            5   C8y C    21.5969  -11.9238
            6   C5a C    18.7411  -11.9206
            7   O6a O    20.8852  -13.1572
            8   O6a O    19.4560  -13.1572
            9   C8x C    21.8490  -12.7155
            10  N5x N    22.2753  -11.4443
            11  C1b C    18.0227  -11.5107
            12  O5a O    18.7411  -12.7473
            13  N4x N    22.6787  -12.7183
            14  C8x C    22.9378  -11.9408
            15  C1b C    17.3120  -11.9206
            16  N1a N    16.5970  -11.5107
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 2
            12    9  13 1
            13   10  14 2
            14   11  15 1
            15   15  16 1
            16   13  14 1


entry: C00387
name: --- - Guanosine
formula: C10H13N5O5
kcf:
ATOM        20
            1   C8y C     0.7276    0.1069
            2   N4y N     0.0966    0.5517
            3   C8y C     1.4621    0.6448
            4   N5x N     0.8069   -0.7241
            5   C1y C    -0.6621    0.3103
            6   C8x C     0.3828    1.3793
            7   N5x N     1.2414    1.3793
            8   C8y C     2.2069    0.3241
            9   C8y C     1.5897   -1.0724
            10  O2x O    -1.3379    0.8069
            11  C1y C    -0.9207   -0.4310
            12  N4x N     2.3069   -0.5552
            13  O5x O     2.8655    0.8000
            14  N1a N     1.6690   -1.8828
            15  C1y C    -1.9897    0.3379
            16  C1y C    -1.7414   -0.4310
            17  O1a O    -0.3724   -1.0448
            18  C1b C    -2.7621    0.5862
            19  O1a O    -2.1931   -1.1207
            20  O1a O    -3.3724    0.0345
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     5   2 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    8  12 1
            12    8  13 2
            13    9  14 1
            14   10  15 1
            15   11  16 1
            16   11  17 1 #Down
            17   15  18 1 #Up
            18   16  19 1 #Down
            19   18  20 1
            20    6   7 2
            21    9  12 1
            22   15  16 1


entry: C00388
name: --- - 1H-Imidazole-4-ethanamine - Histamine - 2-(4-Imidazolyl)ethylamine
formula: C5H9N3
kcf:
ATOM        8
            1   C8x C    23.1586  -15.5543
            2   C8y C    22.7262  -16.8922
            3   N4x N    22.0251  -14.7305
            4   N5x N    21.3183  -16.8922
            5   C8x C    20.8859  -15.5543
            6   C1b C    23.9290  -17.5823
            7   C1b C    25.1361  -16.8834
            8   N1a N    26.3433  -17.5753
BOND        8
            1     2   4 1
            2     3   5 1
            3     4   5 2
            4     2   6 1
            5     1   2 2
            6     6   7 1
            7     1   3 1
            8     7   8 1


entry: C00389
name: --- - Quercetin - 3,3',4,5,7-Pentahydroxyflavone - 3,5,7,3',4'-Pentahydroxyflavone
formula: C15H10O7
kcf:
ATOM        22
            1   C8y C     3.9824  -12.7103
            2   C8y C     3.9859  -11.8828
            3   C8y C     4.6997  -13.1276
            4   C8y C     3.2686  -13.1241
            5   O2x O     4.7066  -11.4690
            6   C8x C     3.2686  -11.4655
            7   C8y C     5.4135  -12.7172
            8   O5x O     4.6962  -13.9552
            9   C8x C     2.5480  -12.7103
            10  O1a O     3.2721  -13.9517
            11  C8y C     5.4169  -11.8862
            12  C8y C     2.5480  -11.8828
            13  O1a O     6.1273  -13.1310
            14  C8y C     6.1376  -11.4724
            15  O1a O     1.8307  -11.4655
            16  C8x C     6.8514  -11.8966
            17  C8x C     6.1411  -10.6483
            18  C8y C     7.5721  -11.4828
            19  C8x C     6.8618  -10.2379
            20  C8y C     7.5755  -10.6517
            21  O1a O     8.2859  -11.8966
            22  O1a O     8.2962  -10.2448
BOND        24
            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    7  13 1
            13   11  14 1
            14   12  15 1
            15   14  16 2
            16   14  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   18  21 1
            21   20  22 1
            22    7  11 2
            23    9  12 2
            24   19  20 1


entry: C00390
name: --- - Ubiquinol - QH2 - CoQH2
formula: C14H20O4(C5H8)n
comment: n=5-9
kcf:
ATOM        23
            1   C8y C     3.5797  -12.5150
            2   C8y C     2.8598  -12.9349
            3   C8y C     3.5797  -11.6812
            4   C1b C     4.4308  -12.9280
            5   C8y C     2.1433  -12.5150
            6   O1a O     2.8598  -13.7618
            7   C8y C     2.8598  -11.2640
            8   C1a C     4.2963  -11.2640
            9   C2b C     5.1473  -12.5115
            10  C8y C     2.1433  -11.6812
            11  O2a O     1.4261  -12.9246
            12  O1a O     2.8598  -10.4405
            13  C2c C     5.8603  -12.9246
            14  O2a O     1.4295  -11.2640
            15  C1a C     0.7095  -12.5081
            16  C1b C     6.5769  -12.5115
            17  C1a C     5.8603  -13.7481
            18  C1b C     7.2834  -12.9167
            19  C2b C     7.9917  -12.5084
            20  C2c C     8.7042  -12.9167
            21  C1a C     8.7032  -13.7375
            22  C1a C     9.4150  -12.5092
            23  C1a C     1.4339  -10.4431
BOND        23
            1     3   7 1
            2     3   8 1
            3     4   9 1
            4     5  10 1
            5     5  11 1
            6     7  12 1
            7     9  13 2
            8    10  14 1
            9    11  15 1
            10   13  16 1
            11   13  17 1
            12    7  10 2
            13   16  18 1
            14    1   2 1
            15   18  19 1
            16    1   3 2
            17   19  20 2
            18    1   4 1
            19   20  21 1
            20    2   5 2
            21   20  22 1
            22    2   6 1
            23   14  23 1


entry: C00392
name: --- - Mannitol - D-Mannitol
formula: C6H14O6
kcf:
ATOM        12
            1   C1c C    25.6955  -19.7411
            2   C1c C    25.6955  -18.3448
            3   C1c C    25.6955  -21.1375
            4   O1a O    27.0978  -19.7411
            5   C1c C    25.6955  -16.9366
            6   O1a O    24.2992  -18.3448
            7   C1b C    25.6955  -22.5397
            8   O1a O    27.0978  -21.1375
            9   C1b C    25.6955  -15.5403
            10  O1a O    24.2992  -16.9366
            11  O1a O    26.9109  -23.2351
            12  O1a O    26.9109  -14.8391
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: C00394
name: --- - GDP-glucose
formula: C16H25N5O16P2
kcf:
ATOM        39
            1   N4y N    29.6846  -14.5801
            2   C8y C    28.3763  -14.1670
            3   C1y C    29.6721  -17.2905
            4   C8x C    30.4859  -13.4846
            5   C8y C    28.3763  -12.7899
            6   N5x N    27.1808  -14.8619
            7   O2x O    28.5515  -16.4767
            8   C1y C    29.2651  -18.5738
            9   N5x N    29.6846  -12.3642
            10  C8y C    27.1808  -12.1075
            11  C8y C    26.0039  -14.1670
            12  C1y C    27.4562  -17.2718
            13  C1y C    27.8944  -18.5738
            14  O1a O    30.0664  -19.6693
            15  N4x N    26.0039  -12.7899
            16  O5x O    27.1808  -10.9530
            17  N1a N    24.8909  -14.7668
            18  C1b C    26.1604  -16.8587
            19  O1a O    27.1118  -19.6816
            20  O2b O    24.9710  -17.5283
            21  P1b P    23.6128  -17.5283
            22  O2c O    22.2481  -17.5283
            23  O1c O    23.6441  -18.9368
            24  O3b O    23.6190  -16.1001
            25  P1b P    20.8899  -17.5283
            26  O2b O    19.5315  -17.5347
            27  O1c O    20.9211  -18.9994
            28  O3b O    20.8261  -16.1001
            29  C1y C    18.3485  -18.2107
            30  O2x O    17.1591  -17.5347
            31  C1y C    18.3485  -19.5753
            32  C1y C    15.9822  -18.2107
            33  C1y C    17.1591  -20.2576
            34  O1a O    19.5315  -20.2576
            35  C1y C    15.9822  -19.5753
            36  C1b C    14.8117  -17.5347
            37  O1a O    17.1591  -21.6160
            38  O1a O    14.8117  -20.3976
            39  O1a O    13.7727  -18.4109
BOND        42
            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 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 #Down
            34   32  35 1
            35   32  36 1 #Up
            36   33  37 1 #Up
            37   35  38 1 #Down
            38   36  39 1
            39    5   9 1
            40   11  15 1
            41   12  13 1
            42   33  35 1


entry: C00395
name: --- - Penicillin - Penam
formula: C9H11N2O4SR
kcf:
ATOM        17
            1   N1y N    38.0715  -26.8482
            2   C1y C    38.0715  -25.5410
            3   C1y C    40.3262  -26.8482
            4   C5x C    36.7642  -26.8482
            5   C1y C    36.7642  -25.5410
            6   S2x S    39.1990  -24.8874
            7   C1z C    40.3262  -25.5410
            8   C6a C    41.2498  -27.7718
            9   O5x O    35.9100  -27.7024
            10  N1b N    34.4956  -25.5230
            11  C1a C    40.3622  -24.2697
            12  C1a C    41.4478  -26.1946
            13  O6a O    40.6997  -29.0946
            14  O6a O    42.5091  -27.4299
            15  C5a C    33.3683  -24.8574
            16  O5a O    33.3503  -23.5594
            17  R   R    32.2347  -25.4990
BOND        18
            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 #Down
            8     4   9 2
            9     5  10 1 #Up
            10    7  11 1
            11    7  12 1
            12    8  13 1
            13    8  14 2
            14   10  15 1
            15   15  16 2
            16   15  17 1
            17    4   5 1
            18    6   7 1


entry: C00396
name: --- - Pyrimidine - Pyrimidine base
formula: C4H4N2
comment: generic compound
kcf:
ATOM        6
            1   C8x C    20.9141  -16.8719
            2   C8x C    20.9141  -15.4681
            3   C8x C    22.1137  -17.5802
            4   N5x N    22.1137  -14.7726
            5   N5x N    23.3324  -16.8719
            6   C8x C    23.3324  -15.4681
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: C00397
name: --- - Tobramycin - Nebramycin factir 6 - 3'-Deoxykanamycin B
formula: C18H37N5O9
kcf:
ATOM        32
            1   C1y C    20.6560  -20.0968
            2   C1y C    20.6560  -21.4973
            3   C1y C    21.8689  -22.1975
            4   C1y C    23.0818  -21.4973
            5   C1y C    23.0818  -20.0968
            6   O2x O    21.8689  -19.3965
            7   C1b C    19.4432  -19.3965
            8   O1a O    18.2473  -20.0872
            9   O1a O    19.4432  -22.1975
            10  N1a N    21.8689  -23.5978
            11  O1a O    24.3134  -22.2085
            12  O2a O    24.3134  -19.3855
            13  C1y C    25.4878  -18.6963
            14  C1y C    26.7056  -19.3879
            15  C1x C    27.9134  -18.6791
            16  C1y C    27.9035  -17.2786
            17  C1y C    26.6857  -16.5869
            18  C1y C    25.4779  -17.2958
            19  N1a N    26.7157  -20.7965
            20  N1a N    29.0779  -16.5893
            21  O1a O    24.2675  -16.6084
            22  O2a O    26.6757  -15.1950
            23  C1y C    27.8854  -14.4851
            24  O2x O    29.0946  -15.1718
            25  C1y C    30.3025  -14.4631
            26  C1y C    30.2926  -13.0626
            27  C1x C    29.0835  -12.3758
            28  C1y C    27.8755  -13.0846
            29  C1b C    31.5468  -15.1693
            30  N1a N    31.5569  -16.5953
            31  O1a O    31.5060  -12.3503
            32  N1a N    26.6567  -12.3923
BOND        34
            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     1   7 1 #Up
            8     7   8 1
            9     2   9 1 #Down
            10    3  10 1 #Up
            11    4  11 1 #Down
            12    5  12 1 #Down
            13   13  12 1 #Down
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   13  18 1
            20   14  19 1 #Up
            21   16  20 1 #Up
            22   18  21 1 #Up
            23   17  22 1 #Down
            24   23  22 1 #Down
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   23  28 1
            31   25  29 1 #Up
            32   29  30 1
            33   26  31 1 #Down
            34   28  32 1 #Down


entry: C00398
name: --- - Tryptamine - 3-(2-Aminoethyl)indole
formula: C10H12N2
kcf:
ATOM        12
            1   C8y C    20.4372  -15.4976
            2   C8y C    20.4372  -16.8226
            3   C8y C    22.7364  -15.4976
            4   C8x C    19.2816  -14.8380
            5   N4x N    21.5869  -17.5643
            6   C8x C    19.2816  -17.5003
            7   C8x C    22.7364  -16.8226
            8   C1b C    23.9102  -14.9045
            9   C8x C    18.1380  -15.4976
            10  C8x C    18.1380  -16.8226
            11  C1b C    25.0115  -15.6247
            12  N1a N    26.1854  -15.0377
BOND        13
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     6  10 2
            10    8  11 1
            11   11  12 1
            12    5   7 1
            13    9  10 1


entry: C00399
name: --- - Ubiquinone - Coenzyme Q - CoQ - Q
formula: C14H18O4(C5H8)n
comment: n=5-9
kcf:
ATOM        23
            1   C2y C     2.9463   -6.0691
            2   C5x C     2.2264   -6.4890
            3   C2y C     2.9463   -5.2353
            4   C1b C     3.7974   -6.4821
            5   C2y C     1.5099   -6.0691
            6   O5x O     2.2264   -7.3159
            7   C5x C     2.2264   -4.8181
            8   C1a C     3.6629   -4.8181
            9   C2b C     4.5139   -6.0656
            10  C2y C     1.5099   -5.2353
            11  O2a O     0.7927   -6.4787
            12  O5x O     2.2264   -3.9946
            13  C2c C     5.2269   -6.4787
            14  O2a O     0.7961   -4.8181
            15  C1a C     0.0761   -6.0622
            16  C1b C     5.9435   -6.0656
            17  C1a C     5.2269   -7.3022
            18  C1b C     6.6500   -6.4708
            19  C2b C     7.3583   -6.0625
            20  C2c C     8.0708   -6.4708
            21  C1a C     8.0698   -7.2916
            22  C1a C     8.7816   -6.0633
            23  C1a C     0.8005   -3.9972
BOND        23
            1     3   7 1
            2     3   8 1
            3     4   9 1
            4     5  10 2
            5     5  11 1
            6     7  12 2
            7     9  13 2
            8    10  14 1
            9    11  15 1
            10   13  16 1
            11   13  17 1
            12    7  10 1
            13   16  18 1
            14    1   2 1
            15   18  19 1
            16    1   3 2
            17   19  20 2
            18    1   4 1
            19   20  21 1
            20    2   5 1
            21   20  22 1
            22    2   6 2
            23   14  23 1


entry: C00400
name: --- - (-)-Menthol - L-Menthol
formula: C10H20O
kcf:
ATOM        11
            1   C1y C    25.1186  -20.0956
            2   C1y C    26.3371  -19.3960
            3   C1x C    23.9118  -19.3960
            4   C1c C    25.1186  -21.5064
            5   C1x C    26.3371  -17.9968
            6   O1a O    27.5497  -20.0956
            7   C1x C    23.9118  -17.9968
            8   C1a C    26.3255  -22.1944
            9   C1a C    23.9001  -22.1886
            10  C1y C    25.1186  -17.2912
            11  C1a C    25.1186  -15.8921
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10   10  11 1 #Up
            11    7  10 1


entry: C00401
name: --- - Chondroitin - Chondroitin-D-glucuronate
formula: (C14H21NO11)n
kcf:
ATOM        28
            1   C1y C     0.7586    0.6103
            2   C1y C     1.4690    1.0241
            3   O2a O     0.7586   -0.3207
            4   C1y C     0.0621    1.0241
            5   C1y C     1.4690    1.8414
            6   N1b N     2.1690    0.6207
            7   C1y C    -0.3207   -0.8000
            8   C1y C     0.0621    1.8414
            9   O1a O    -0.6414    0.6241
            10  O2x O     0.7586    2.2448
            11  O1a O     2.1655    2.2483
            12  C5a C     2.1690   -0.1862
            13  O2x O    -1.0276   -0.3966
            14  C1y C    -0.3207   -1.6172
            15  C1b C    -0.6379    2.2448
            16  Z   *     4.0552    1.4897
            17  C1a C     2.8724   -0.5862
            18  O5a O     1.4724   -0.5897
            19  C1y C    -1.7276   -0.8000
            20  C1y C    -1.0276   -2.0276
            21  O1a O     0.3828   -2.0207
            22  O1a O    -1.3345    1.8414
            23  C1x C    -1.7276   -1.6172
            24  C6a C    -2.4241   -0.3966
            25  O1a O    -1.0276   -2.8379
            26  Z   *    -3.7241   -2.4828
            27  O6a O    -2.4241    0.4138
            28  O6a O    -3.1241   -0.8034
BOND        29
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    5  11 1 #Up
            11    6  12 1
            12    7  13 1
            13    7  14 1
            14    8  15 1 #Up
            15   11  16 1
            16   12  17 1
            17   12  18 2
            18   13  19 1
            19   14  20 1
            20   14  21 1 #Down
            21   15  22 1
            22   19  23 1
            23   19  24 1 #Up
            24   20  25 1 #Up
            25   23  26 1
            26   24  27 1
            27   24  28 2
            28    8  10 1
            29   20  23 1


entry: C00402
name: --- - D-Aspartate - D-Aspartic acid
formula: C4H7NO4
kcf:
ATOM        9
            1   C1c C    20.6036  -17.7274
            2   C1b C    21.8107  -17.0276
            3   C6a C    19.3905  -17.0276
            4   N1a N    20.6036  -19.1271
            5   C6a C    23.0294  -17.7274
            6   O6a O    18.1716  -17.7274
            7   O6a O    19.3905  -15.6280
            8   O6a O    24.2425  -17.0276
            9   O6a O    23.0294  -19.1212
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 2


entry: C00403
name: --- - Polypeptide
formula: C4H6N2O3R2(C2H2NOR)n
kcf:
ATOM        16
            1   C5a C     0.3103    0.2069
            2   C1c C    -0.3931   -0.2034
            3   N1b N     2.0035   -0.1172
            4   O5a O     0.3103    1.0207
            5   N1b N    -1.2655    0.2241
            6   R   R    -0.3931   -1.0172
            7   C1c C     2.7103    0.2931
            8   C5a C    -2.4345   -0.3345
            9   C6a C     3.4207   -0.1172
            10  R   R     2.7103    1.1103
            11  C1c C    -3.1414    0.0759
            12  O5a O    -2.4345   -1.1483
            13  O6a O     3.4172   -0.9276
            14  O6a O     4.1207    0.2966
            15  N1a N    -3.8448   -0.3345
            16  R   R    -3.1414    0.8931
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     5   8 1
            8     7   9 1
            9     7  10 1
            10    8  11 1
            11    8  12 2
            12    9  13 1
            13    9  14 2
            14   11  15 1
            15   11  16 1


entry: C00404
name: --- - (Phosphate)n - (Phosphate)n+1 - (Phosphate)n-1
formula: P2H4O7(PHO3)n
kcf:
ATOM        13
            1   O2c O     1.5310   -0.0034
            2   P1b P     0.1000   -0.0034
            3   P1b P     2.3345   -0.0034
            4   O2c O    -0.8759   -0.0034
            5   O1c O     0.1000    0.8103
            6   O3b O     0.1000   -0.8138
            7   O1c O     3.1517   -0.0034
            8   O1c O     2.3345    0.8103
            9   O3b O     2.3345   -0.8138
            10  P1b P    -2.2069   -0.0034
            11  O1c O    -3.0172   -0.0034
            12  O1c O    -2.2069    0.8103
            13  O3b O    -2.2069   -0.8138
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     3   8 1
            8     3   9 2
            9     4  10 1
            10   10  11 1
            11   10  12 1
            12   10  13 2


entry: C00405
name: --- - D-Amino acid
formula: C2H4NO2R
kcf:
ATOM        6
            1   C1c C    22.0442  -16.6377
            2   C6a C    22.0618  -15.3791
            3   N1a N    20.8269  -17.6067
            4   R   R    23.3499  -17.5476
            5   O6a O    23.1194  -14.6878
            6   O6a O    20.8978  -14.7350
BOND        5
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2


entry: C00406
name: --- - Feruloyl-CoA - trans-Feruloyl-CoA
formula: C31H44N7O19P3S
kcf:
ATOM        61
            1   N4y N    30.5046  -15.2567
            2   C1y C    29.9669  -17.5132
            3   C8y C    28.2340  -15.2567
            4   C8x C    30.5046  -13.9412
            5   C1y C    29.5708  -18.7370
            6   O2x O    28.8918  -16.7351
            7   C8y C    28.2340  -13.9412
            8   N5x N    27.0881  -15.9217
            9   N5x N    29.3729  -13.2834
            10  C1y C    28.2410  -18.7370
            11  O1a O    30.3347  -19.7910
            12  C1y C    27.8306  -17.4990
            13  C8y C    27.0881  -13.2903
            14  C8x C    25.9633  -15.2567
            15  O2b O    27.5761  -19.6708
            16  C1b C    26.6141  -17.1171
            17  N5x N    25.9633  -13.9412
            18  N1a N    27.0881  -11.9888
            19  P1b P    26.1968  -19.6636
            20  O2b O    24.8386  -17.9518
            21  O1c O    26.1558  -18.4258
            22  O1c O    24.9236  -19.6919
            23  O3b O    26.1826  -20.9651
            24  P1b P    22.7591  -17.9801
            25  O2c O    22.7591  -20.7317
            26  O1c O    22.7732  -16.6643
            27  O3b O    21.4505  -17.9589
            28  P1b P    22.7662  -23.3842
            29  O2b O    24.1242  -23.3559
            30  O1c O    22.7448  -24.9191
            31  O3b O    21.4575  -23.3631
            32  C1b C    25.2420  -22.7052
            33  C1d C    26.3665  -23.3559
            34  C1c C    27.4984  -22.7052
            35  C1a C    26.4222  -24.5160
            36  C1a C    26.4153  -22.0119
            37  C5a C    28.6229  -23.3559
            38  O1a O    27.4984  -21.4037
            39  N1b N    29.7476  -22.7052
            40  O5a O    28.6229  -24.6575
            41  C1b C    30.8724  -23.3559
            42  C1b C    31.9971  -22.7052
            43  C5a C    33.1288  -23.3559
            44  N1b N    34.2535  -22.7052
            45  O5a O    33.1288  -24.6575
            46  C1b C    35.3780  -23.3559
            47  C1b C    36.5028  -22.7052
            48  S2a S    37.6275  -23.3559
            49  C5a C    38.7593  -22.7052
            50  C2b C    39.8840  -23.3559
            51  O5a O    38.7593  -21.4037
            52  C2b C    41.0087  -22.7052
            53  C8y C    42.1333  -23.3559
            54  C8x C    43.2510  -22.7122
            55  C8x C    42.1333  -24.6575
            56  C8y C    44.3827  -23.3559
            57  C8x C    43.2580  -25.3153
            58  C8y C    44.3827  -24.6575
            59  O2a O    45.5074  -22.6981
            60  O1a O    45.5144  -25.3012
            61  C1a C    45.5074  -21.2981
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    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 2
            52   52  53 1
            53   53  54 2
            54   53  55 1
            55   54  56 1
            56   55  57 2
            57   56  58 2
            58   56  59 1
            59   58  60 1
            60    7   9 1
            61   10  12 1
            62   14  17 1
            63   57  58 1
            64   59  61 1


entry: C00407
name: --- - L-Isoleucine - 2-Amino-3-methylvaleric acid
formula: C6H13NO2
kcf:
ATOM        9
            1   C1c C    22.4922  -17.1397
            2   C1c C    23.6796  -16.4029
            3   C6a C    21.2581  -16.4789
            4   N1a N    22.5391  -18.5377
            5   C1b C    24.9137  -17.0637
            6   C1a C    23.6387  -15.0049
            7   O6a O    20.1001  -17.2742
            8   O6a O    21.2815  -15.0809
            9   C1a C    26.1069  -16.3268
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     5   9 1


entry: C00408
name: --- - L-Pipecolate - Pipecolinic acid - Pipecolic acid - 2-Piperidinecarboxylic acid
formula: C6H11NO2
kcf:
ATOM        9
            1   C1y C    22.1853  -16.1900
            2   C1x C    22.1853  -14.7819
            3   N1x 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  -16.2537
            9   C1x C    19.7594  -14.7819
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            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: C00409
name: --- - Methanethiol - Methylmercaptan
formula: CH4S
kcf:
ATOM        2
            1   C1a C    21.1400  -16.1700
            2   S1a S    22.8200  -16.1700
BOND        1
            1     1   2 1


entry: C00410
name: --- - Progesterone - 4-Pregnene-3,20-dione
formula: C21H30O2
kcf:
ATOM        23
            1   C1y C    23.0350  -18.9936
            2   C1y C    24.2088  -19.6769
            3   C1z C    21.8554  -19.6827
            4   C1x C    23.0233  -17.6271
            5   C1y C    25.4002  -18.9819
            6   C1x C    24.1913  -21.0784
            7   C2y C    21.8554  -21.0375
            8   C1x C    20.6873  -19.0112
            9   C1a C    21.8437  -18.2754
            10  C1x C    24.2030  -16.9322
            11  C1z C    25.4060  -17.6097
            12  C1x C    27.7653  -18.9936
            13  C1x C    23.0409  -21.7092
            14  C2x C    20.6873  -21.7150
            15  C1x C    19.5194  -19.6827
            16  C1y C    26.5974  -16.9263
            17  C1a C    25.3943  -16.2081
            18  C1x C    27.7712  -17.6213
            19  C5x C    19.5194  -21.0375
            20  C5a C    26.6032  -15.5948
            21  O5x O    18.3690  -21.6975
            22  C1a C    25.3885  -14.8823
            23  O5a O    27.8121  -14.8882
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 2
            14    8  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   12  18 1
            18   14  19 1
            19   16  20 1 #Up
            20   19  21 2
            21   20  22 1
            22   20  23 2
            23    7  13 1
            24   10  11 1
            25   15  19 1
            26   16  18 1


entry: C00411
name: --- - Sinapoyl-CoA
formula: C32H46N7O20P3S
kcf:
ATOM        63
            1   N4y N    30.8353  -12.0010
            2   C1y C    30.3092  -14.2081
            3   C8y C    28.5736  -12.0010
            4   C8x C    30.8353  -10.6686
            5   O2x O    29.2091  -13.4496
            6   C1y C    29.9129  -15.4174
            7   C8y C    28.5736  -10.6686
            8   N5x N    27.4736  -12.6980
            9   N5x N    29.7352   -9.9785
            10  C1y C    28.1773  -14.2081
            11  C1y C    28.5736  -15.4174
            12  O1a O    30.6578  -16.4696
            13  C8y C    27.4736  -10.0879
            14  C8x C    26.3735  -12.0010
            15  C1b C    26.9543  -13.8528
            16  O2b O    27.9381  -16.4015
            17  N5x N    26.3735  -10.6686
            18  N1a N    27.4189   -8.8236
            19  O2b O    25.2186  -14.6658
            20  P1b P    26.5512  -16.4015
            21  P1b P    23.1893  -14.7273
            22  O1c O    26.5357  -15.1852
            23  O1c O    25.3417  -16.4015
            24  O3b O    26.5512  -17.6792
            25  O2c O    23.1893  -17.3853
            26  O1c O    23.1893  -13.3334
            27  O3b O    21.8569  -14.6658
            28  P1b P    23.1893  -20.1117
            29  O2b O    24.4603  -20.1117
            30  O1c O    23.1499  -21.6150
            31  O3b O    21.8569  -20.1117
            32  C1b C    25.5604  -19.4148
            33  C1d C    26.7220  -20.1117
            34  C1c C    28.2252  -19.4763
            35  C1a C    26.7220  -21.2664
            36  C1a C    26.7220  -18.7177
            37  C5a C    29.3868  -20.1732
            38  O1a O    28.2252  -18.1986
            39  N1b N    30.4870  -19.4763
            40  O5a O    29.3868  -21.4441
            41  C1b C    31.6416  -20.1732
            42  C1b C    32.7349  -19.4763
            43  C5a C    33.8487  -20.1732
            44  N1b N    34.9966  -19.4763
            45  O5a O    33.8487  -21.4441
            46  C1b C    36.1035  -20.1732
            47  C1b C    37.2037  -19.4763
            48  S2a S    38.3652  -20.1732
            49  C5a C    39.5724  -19.4600
            50  C2b C    40.7849  -20.1600
            51  C2b C    41.9973  -19.4600
            52  C8y C    43.2097  -20.1600
            53  O5a O    39.5654  -18.0601
            54  C8x C    43.2097  -21.5599
            55  C8y C    44.4222  -22.2599
            56  C8y C    45.6346  -21.5599
            57  C8y C    45.6346  -20.1600
            58  C8x C    44.4222  -19.4600
            59  O1a O    46.8511  -22.2622
            60  O2a O    46.8511  -19.4577
            61  O2a O    44.4222  -23.6597
            62  C1a C    43.2306  -24.3478
            63  C1a C    46.8511  -18.0577
BOND        66
            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    7   9 1
            49   10  11 1
            50   14  17 1
            51   48  49 1
            52   49  50 1
            53   50  51 2
            54   51  52 1
            55   49  53 2
            56   52  54 2
            57   54  55 1
            58   55  56 2
            59   56  57 1
            60   57  58 2
            61   52  58 1
            62   56  59 1
            63   57  60 1
            64   55  61 1
            65   61  62 1
            66   60  63 1


entry: C00412
name: --- - Stearoyl-CoA - Stearyl-CoA - Stearyl coenzyme A
formula: C39H70N7O17P3S
kcf:
ATOM        67
            1   N4y N    -0.2759    1.9448
            2   C1y C    -0.5897    0.6414
            3   C8y C    -1.5897    1.9448
            4   C8x C    -0.2759    2.7034
            5   O2x O    -1.2069    1.0897
            6   C1y C    -0.8138   -0.0621
            7   C8y C    -1.5897    2.7034
            8   N5x N    -2.2448    1.5621
            9   N5x N    -0.9310    3.0828
            10  C1y C    -1.8207    0.6517
            11  C1y C    -1.5793   -0.0621
            12  O1a O    -0.3724   -0.6690
            13  C8y C    -2.2448    3.0793
            14  C8x C    -2.8966    1.9448
            15  C1b C    -2.5207    0.8724
            16  O2b O    -1.9655   -0.6000
            17  N5x N    -2.8966    2.7034
            18  N1a N    -2.2483    3.8276
            19  O2b O    -3.5483    0.3897
            20  P1b P    -2.7621   -0.5966
            21  P1b P    -4.7448    0.3759
            22  O1c O    -2.7793    0.1483
            23  O1c O    -3.4966   -0.6138
            24  O3b O    -2.7690   -1.3483
            25  O2c O    -4.7448   -1.2138
            26  O1c O    -4.7552    1.1069
            27  O3b O    -5.4966    0.3862
            28  P1b P    -4.7379   -2.7414
            29  O2b O    -3.9586   -2.7276
            30  O1c O    -4.7517   -3.6310
            31  O3b O    -5.4931   -2.7276
            32  C1b C    -3.3103   -2.3517
            33  C1d C    -2.6621   -2.7276
            34  C1c C    -2.0138   -2.3517
            35  C1a C    -2.6483   -3.4828
            36  C1a C    -2.6793   -1.9517
            37  C5a C    -1.3621   -2.7276
            38  O1a O    -2.0138   -1.6035
            39  N1b N    -0.7138   -2.3517
            40  O5a O    -1.3621   -3.4793
            41  C1b C    -0.0655   -2.7276
            42  C1b C     0.5862   -2.3517
            43  C5a C     1.2345   -2.7276
            44  N1b N     1.8828   -2.3517
            45  O5a O     1.2345   -3.4759
            46  C1b C     2.5345   -2.7276
            47  C1b C     3.1828   -2.3517
            48  S2a S     3.8345   -2.7276
            49  C5a C     4.4828   -2.3517
            50  C1b C     4.4828   -1.6035
            51  O5a O     5.1310   -2.7276
            52  C1b C     5.1310   -1.2276
            53  C1b C     5.1310   -0.4759
            54  C1b C     5.7828   -0.1034
            55  C1b C     5.7828    0.6483
            56  C1b C     6.4310    1.0241
            57  C1b C     6.4310    1.7724
            58  C1b C     5.7793    2.1483
            59  C1b C     5.7793    2.8966
            60  C1b C     5.1310    3.2724
            61  C1b C     4.4828    2.8966
            62  C1b C     3.8310    3.2724
            63  C1b C     3.8310    4.0241
            64  C1b C     3.1828    4.3966
            65  C1b C     2.5310    4.0241
            66  C1b C     1.8828    4.3966
            67  C1a C     1.2345    4.0241
BOND        69
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   53  54 1
            54   54  55 1
            55   55  56 1
            56   56  57 1
            57   57  58 1
            58   58  59 1
            59   59  60 1
            60   60  61 1
            61   61  62 1
            62   62  63 1
            63   63  64 1
            64   64  65 1
            65   65  66 1
            66   66  67 1
            67    7   9 1
            68   10  11 1
            69   14  17 1


entry: C00413
name: --- - Streptomycin
formula: C21H39N7O12
kcf:
ATOM        40
            1   C1y C    17.6309  -21.3252
            2   C1y C    18.0352  -20.0882
            3   C1z C    16.3342  -21.3252
            4   O2a O    19.2902  -22.4138
            5   O2a O    19.5520  -18.7440
            6   O2x O    16.9767  -19.3329
            7   C1y C    15.9418  -20.0882
            8   C4a C    15.0437  -22.0450
            9   O1a O    16.3402  -22.5683
            10  C1y C    18.2196  -24.4656
            11  C1y C    19.5222  -17.1380
            12  C1a C    14.7106  -19.6837
            13  O4a O    13.9313  -21.3847
            14  C1y C    18.2196  -25.7741
            15  O2x O    17.0836  -23.8175
            16  C1y C    18.4040  -16.4779
            17  C1y C    20.6582  -16.4779
            18  C1y C    17.0836  -26.4344
            19  C1y C    15.9654  -24.4656
            20  C1y C    18.4040  -15.1695
            21  N1b N    16.5960  -17.2867
            22  C1y C    20.6582  -15.1695
            23  O1a O    21.7764  -17.1203
            24  C1y C    15.9654  -25.7741
            25  O1a O    17.0836  -27.7309
            26  C1b C    14.8474  -23.8175
            27  C1y C    19.5222  -14.5211
            28  O1a O    17.4986  -14.4456
            29  C2c C    15.4778  -16.6385
            30  O1a O    21.7764  -14.5152
            31  O1a O    14.8413  -26.4166
            32  O1a O    13.7231  -24.4656
            33  N1b N    19.5163  -13.2245
            34  N1a N    14.3537  -17.2808
            35  N2a N    15.4837  -15.3420
            36  C2c C    18.3981  -12.5822
            37  N2a N    18.3921  -11.2915
            38  N1a N    17.2799  -13.2304
            39  N1b N    19.4122  -26.4603
            40  C1a C    20.6070  -25.7680
BOND        42
            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     3   9 1
            9    10   4 1 #Up
            10   11   5 1 #Down
            11    7  12 1 #Down
            12    8  13 2
            13   10  14 1
            14   10  15 1
            15   11  16 1
            16   11  17 1
            17   14  18 1
            18   15  19 1
            19   16  20 1
            20   16  21 1 #Up
            21   17  22 1
            22   17  23 1 #Up
            23   18  24 1
            24   18  25 1 #Down
            25   19  26 1 #Down
            26   20  27 1
            27   20  28 1 #Down
            28   21  29 1
            29   22  30 1 #Down
            30   24  31 1 #Up
            31   26  32 1
            32   27  33 1 #Up
            33   29  34 1
            34   29  35 2
            35   33  36 1
            36   36  37 2
            37   36  38 1
            38    6   7 1
            39   19  24 1
            40   22  27 1
            41   14  39 1 #Up
            42   39  40 1


entry: C00414
name: --- - Cyclohexanone
formula: C6H10O
kcf:
ATOM        7
            1   C5x C     0.0000    0.5897
            2   C1x C    -0.7138    0.1759
            3   C1x C     0.7138    0.1759
            4   O5x O     0.0034    1.4138
            5   C1x C    -0.7138   -0.6483
            6   C1x C     0.7138   -0.6483
            7   C1x C     0.0000   -1.0621
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   7 1


entry: C00415
formula: C19H21N7O6
name:
--- 
- Dihydrofolate
- Dihydrofolic acid
- 7,8-Dihydrofolate
- 7,8-Dihydrofolic acid
- 7,8-Dihydropteroylglutamate

kcf:
ATOM        32
            1   C8y C    11.2939  -20.0951
            2   C8y C    11.2939  -18.7455
            3   N1x N    12.3457  -20.8192
            4   N5x N    10.0555  -20.8079
            5   N2x N    12.4333  -18.0972
            6   C8y C    10.0906  -18.0447
            7   C1x C    13.5549  -20.0951
            8   C8y C     8.8872  -20.0776
            9   C2y C    13.5549  -18.7455
            10  N4x N     8.8812  -18.7163
            11  O5x O    10.1082  -16.7529
            12  N1a N     7.6077  -20.7962
            13  C1b C    14.6999  -18.1380
            14  N1b N    15.7864  -18.6989
            15  C8y C    17.1126  -18.1145
            16  C8x C    17.1010  -16.7534
            17  C8x C    18.3045  -18.7982
            18  C8x C    18.3279  -16.0348
            19  C8x C    19.5195  -18.0795
            20  C8y C    19.5079  -16.7007
            21  C5a C    20.7992  -15.9414
            22  N1b N    22.1427  -16.7476
            23  O5a O    20.7875  -14.6794
            24  C1c C    23.4222  -15.9414
            25  C1b C    24.7014  -16.6893
            26  C6a C    23.4162  -14.4052
            27  C1b C    25.8641  -15.8128
            28  O6a O    22.1544  -13.6982
            29  O6a O    24.6664  -13.6866
            30  C6a C    27.0910  -16.6599
            31  O6a O    28.4054  -16.0348
            32  O6a O    27.0850  -18.1317
BOND        34
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     6  10 1
            10    6  11 2
            11    8  12 1
            12    9  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 2
            16   15  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   20  21 1
            21   21  22 1
            22   21  23 2
            23   22  24 1
            24   24  25 1 #Down
            25   24  26 1
            26   25  27 1
            27   26  28 1
            28   26  29 2
            29   27  30 1
            30   30  31 1
            31   30  32 2
            32    7   9 1
            33    8  10 1
            34   19  20 1


entry: C00416
name: --- - Phosphatidate - Phosphatidic acid - 1,2-Diacyl-sn-glycerol 3-phosphate - 3-sn-Phosphatidate
formula: C5H7O8PR2
kcf:
ATOM        16
            1   P1b P     1.1103   -1.0862
            2   O2b O     0.3310   -1.0862
            3   O1c O     1.1069   -1.8655
            4   O1c O     1.8931   -1.0862
            5   O3b O     1.1138   -0.3034
            6   C1b C    -0.4517   -1.0862
            7   C1c C    -0.4621   -0.0034
            8   O7a O    -1.3724   -0.0207
            9   C1b C    -0.4517    1.0069
            10  C7a C    -2.1552   -0.0207
            11  O7a O     0.3310    1.0069
            12  O7a O    -2.1621    0.7621
            13  R   R    -2.9414   -0.0207
            14  C7a C     1.1103    1.0069
            15  O7a O     1.1069    1.7931
            16  R   R     1.8931    1.0069
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    9  11 1
            11   10  12 2
            12   10  13 1
            13   11  14 1
            14   14  15 2
            15   14  16 1


entry: C00417
name: --- - cis-Aconitate - cis-Aconitic acid
formula: C6H6O6
kcf:
ATOM        12
            1   C2c C    22.5011  -16.1837
            2   C1b C    23.2152  -14.9453
            3   C2b C    21.0791  -16.1837
            4   C6a C    23.2152  -17.4157
            5   C6a C    24.6372  -14.9453
            6   C6a C    20.3647  -17.4157
            7   O6a O    22.8549  -18.7854
            8   O6a O    24.6372  -17.4090
            9   O6a O    25.3449  -16.2537
            10  O6a O    25.2815  -13.8533
            11  O6a O    18.9363  -17.4090
            12  O6a O    20.8562  -18.7570
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 2


entry: C00418
name: --- - (R)-Mevalonate - Mevalonic acid - 3,5-Dihydroxy-3-methylvaleric acid
formula: C6H12O4
kcf:
ATOM        10
            1   C1b C    20.6367  -16.3298
            2   C1d C    21.5956  -15.3584
            3   C6a C    20.6305  -17.6898
            4   C1b C    22.5544  -16.3173
            5   C1a C    22.7644  -14.1834
            6   O1a O    20.4675  -14.0862
            7   O6a O    19.4461  -18.3666
            8   O6a O    21.8149  -18.3730
            9   C1b C    23.8704  -15.9664
            10  O1a O    24.8356  -16.9314
BOND        9
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1 #Up
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     9  10 1


entry: C00419
name: --- - Polynucleotide
formula: C10H17O10PR2(C5H8O6PR)n
kcf:
ATOM        36
            1   C1y C     0.1897   -0.4172
            2   C1y C    -0.0552    0.3414
            3   C1y C     0.9966   -0.4172
            4   O2b O    -0.1931   -2.0207
            5   O2x O     0.5724    0.8000
            6   C1b C    -0.4483    1.1379
            7   C1y C     1.2241    0.3207
            8   O1a O     1.4690   -1.0690
            9   P1b P    -0.1931   -2.8103
            10  O2b O    -1.2379    1.1379
            11  R   R     1.9897    0.5621
            12  O2b O     0.5586   -2.8241
            13  O1c O    -0.1931   -3.6103
            14  O3b O    -0.9897   -2.8103
            15  P1b P    -2.0759    1.1379
            16  C1b C     1.4414   -2.8241
            17  O2b O    -2.0759    1.9966
            18  O1c O    -2.0759    0.3448
            19  O3b O    -2.8690    1.1379
            20  C1y C     1.9862   -3.6172
            21  C1y C    -1.9517    3.5966
            22  C1y C     2.2310   -4.3724
            23  O2x O     2.6138   -3.1552
            24  C1y C    -2.2000    4.3586
            25  C1y C    -1.1448    3.5966
            26  C1y C     3.0379   -4.3724
            27  O1a O     1.8724   -4.9862
            28  C1y C     3.2690   -3.6276
            29  O2x O    -1.5586    4.8207
            30  C1b C    -2.5759    5.1138
            31  C1y C    -0.9138    4.3448
            32  O1a O    -0.6621    2.9586
            33  O1a O     3.5103   -5.0138
            34  R   R     4.0345   -3.3862
            35  O1a O    -3.3690    5.1138
            36  R   R    -0.1517    4.5897
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   17  21 1
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1 #Down
            33   28  34 1 #Up
            34   30  35 1
            35   31  36 1 #Up
            36    5   7 1
            37   26  28 1
            38   29  31 1


entry: C00420
name: --- - Polysaccharide - Glycan - Polyglycose
formula: C12H22O11(C6H10O5)n
kcf:
ATOM        34
            1   C1y C    -0.6483   -0.3966
            2   C1y C    -0.6483    0.4414
            3   O2a O    -2.0310   -1.3552
            4   C1y C     0.0655   -0.8207
            5   O2x O     0.0655    0.8586
            6   C1b C    -1.3724    0.8586
            7   C1y C    -2.7448   -1.7724
            8   C1y C     0.7966   -0.3966
            9   O1a O     0.0655   -1.6517
            10  C1y C     0.7966    0.4414
            11  O1a O    -1.3724    1.6862
            12  O2x O    -3.4724   -1.3552
            13  C1y C    -2.7448   -2.6103
            14  O1a O     1.5138   -0.8103
            15  O2a O     1.5138    0.8621
            16  C1y C    -4.1931   -1.7724
            17  C1y C    -3.4724   -3.0345
            18  O1a O    -2.0310   -3.0207
            19  C1y C     2.9172    1.7241
            20  C1y C    -4.1931   -2.6103
            21  C1b C    -4.9103   -1.3552
            22  O1a O    -3.4793   -3.8655
            23  C1y C     2.9103    2.5586
            24  C1y C     3.6586    1.3172
            25  O1a O    -4.9103   -3.0207
            26  O1a O    -4.9103   -0.5276
            27  O2x O     3.6241    2.9931
            28  C1b C     2.2241    2.9172
            29  C1y C     4.3759    1.7517
            30  O1a O     3.6724    0.4897
            31  C1y C     4.3517    2.5897
            32  O1a O     2.2207    3.6483
            33  O1a O     5.1034    1.3517
            34  O1a O     5.0586    3.0207
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1
            14   10  15 1
            15   12  16 1
            16   13  17 1
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   16  21 1
            21   17  22 1
            22   19  23 1
            23   19  24 1
            24   20  25 1
            25   21  26 1
            26   23  27 1
            27   23  28 1
            28   24  29 1
            29   24  30 1
            30   27  31 1
            31   28  32 1
            32   29  33 1
            33   31  34 1
            34    8  10 1
            35   17  20 1
            36   29  31 1


entry: C00422
name: --- - Triacylglycerol - Triglyceride
formula: C6H5O6R3
kcf:
ATOM        15
            1   C1c C    -0.5000   -0.1690
            2   C1b C    -0.5034    0.6793
            3   C1b C    -0.5034   -1.0138
            4   O7a O    -1.3448   -0.1655
            5   O7a O     0.3414    0.6793
            6   O7a O     0.3414   -1.0138
            7   C7a C    -1.9448   -0.1690
            8   C7a C     1.1931    0.6793
            9   C7a C     1.1931   -1.0138
            10  O7a O    -1.9414    0.6552
            11  R   R    -2.7931   -0.1690
            12  O7a O     1.1897    1.5276
            13  R   R     2.0379    0.6793
            14  O7a O     1.1897   -0.1690
            15  R   R     2.0379   -1.0138
BOND        14
            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 2
            12    8  13 1
            13    9  14 2
            14    9  15 1


entry: C00423
name: --- - trans-Cinnamate - trans-Cinnamic acid
formula: C9H8O2
kcf:
ATOM        11
            1   O6a O    13.3700  -16.9400
            2   C6a C    14.5824  -16.2400
            3   C2b C    15.7949  -16.9400
            4   C2b C    17.0073  -16.2400
            5   C8y C    18.2197  -16.9400
            6   O6a O    14.5824  -14.8402
            7   C8x C    18.2197  -18.3399
            8   C8x C    19.4322  -19.0399
            9   C8x C    20.6446  -18.3399
            10  C8x C    20.6446  -16.9400
            11  C8x C    19.4322  -16.2400
BOND        11
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     2   6 2
            6     5   7 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11    5  11 1


entry: C00424
name: --- - (S)-Lactaldehyde - L-Lactaldehyde - L-2-Hydroxypropionaldehyde
formula: C3H6O2
kcf:
ATOM        5
            1   C1c C    21.4977  -15.8200
            2   C4a C    22.7068  -15.1190
            3   C1a C    20.2823  -15.1190
            4   O1a O    21.4977  -17.4319
            5   O4a O    23.9156  -15.8200
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 2


entry: C00425
name: --- - Dehydroascorbate - Dehydroascorbic acid
formula: C6H6O6
kcf:
ATOM        12
            1   C1y C    22.7297  -16.2955
            2   C5x C    22.2986  -17.6341
            3   O7x O    21.5908  -15.4783
            4   C1c C    24.0618  -15.8581
            5   C5x C    20.8893  -17.6341
            6   O5x O    23.5423  -18.6966
            7   C7x C    20.4646  -16.2955
            8   C1b C    24.3449  -14.4874
            9   O1a O    25.1042  -16.7846
            10  O5x O    19.9256  -18.6901
            11  O7x O    19.3490  -15.8581
            12  O1a O    23.3024  -13.5543
BOND        12
            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    7  11 2
            11    8  12 1
            12    5   7 1


entry: C00426
name: --- - Dermatan sulfate - Chondroitin sulfate B - beta-Heparin - Dermatan L-iduronate
formula: (C28H42N2O31S3)n
kcf:
ATOM        66
            1   C1y C    -1.1414   -1.3621
            2   C1y C    -0.5207   -1.0035
            3   C1y C    -1.7621   -1.0035
            4   O2a O    -1.1414   -2.3897
            5   C1y C    -0.5207   -0.2862
            6   N1b N     0.1000   -1.3621
            7   C1y C    -1.7621   -0.2862
            8   O2a O    -2.3862   -1.3621
            9   C1y C    -2.0241   -2.9000
            10  O2a O     0.3655    0.2241
            11  O2x O    -1.1414    0.0724
            12  C5a C     0.1000   -2.0793
            13  C1b C    -2.3862    0.0724
            14  S4a S    -3.0103   -1.0035
            15  C1y C    -2.0241   -3.6172
            16  O2x O    -2.6448   -2.5414
            17  C1y C     1.2483    0.7345
            18  C1a C     0.7207   -2.4379
            19  O5a O    -0.5207   -2.4379
            20  O1a O    -3.1034    0.0793
            21  O1d O    -3.3724   -1.6241
            22  O3c O    -3.6310   -0.6448
            23  O3c O    -2.6552   -0.3793
            24  C1y C    -2.6448   -3.9759
            25  O2a O    -1.4034   -3.9724
            26  C1y C    -3.2655   -2.9000
            27  C1y C     1.2483    1.4517
            28  C1y C     1.8724    0.3759
            29  C1y C    -3.2655   -3.6172
            30  O1a O    -2.6448   -4.6897
            31  S4a S    -0.8966   -4.4793
            32  C6a C    -3.8862   -2.5379
            33  O2x O     1.8724    1.8103
            34  C6a C     0.6276    1.8103
            35  C1y C     2.4931    0.7345
            36  O1a O     1.8724   -0.3414
            37  O1a O    -3.8862   -3.9759
            38  O1d O    -0.3897   -3.9655
            39  O3c O    -1.4103   -4.9862
            40  O3c O    -0.3897   -4.9862
            41  O6a O    -3.8862   -1.8207
            42  O6a O    -4.5103   -2.8966
            43  C1y C     2.4931    1.4517
            44  O6a O     0.6310    2.5276
            45  O6a O     0.0069    1.4517
            46  O1a O     3.1138    0.3759
            47  Z   *    -5.4310   -3.9759
            48  O2a O     3.3759    1.9621
            49  C1y C     3.3759    2.9897
            50  C1y C     3.9966    3.3483
            51  C1y C     2.7552    3.3483
            52  C1x C     3.9966    4.0655
            53  N1b N     4.6172    2.9897
            54  C1y C     2.7552    4.0655
            55  O1a O     2.1345    2.9897
            56  O2x O     3.3759    4.4241
            57  Z   *     5.3310    4.8345
            58  C5a C     4.6172    2.2724
            59  C1b C     2.1345    4.4241
            60  C1a C     5.2379    1.9172
            61  O5a O     3.9966    1.9138
            62  O2a O     1.4138    4.4241
            63  S4a S     0.6966    4.4241
            64  O1d O     0.6931    3.7069
            65  O3c O     0.6931    5.1414
            66  O3c O    -0.0207    4.4276
BOND        69
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Up
            8     9   4 1 #Up
            9     5  10 1 #Up
            10    5  11 1
            11    6  12 1
            12    7  13 1 #Up
            13    8  14 1
            14    9  15 1
            15    9  16 1
            16   17  10 1 #Down
            17   12  18 1
            18   12  19 2
            19   13  20 1
            20   14  21 1
            21   14  22 2
            22   14  23 2
            23   15  24 1
            24   15  25 1 #Down
            25   16  26 1
            26   17  27 1
            27   17  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   26  32 1 #Down
            32   27  33 1
            33   27  34 1 #Up
            34   28  35 1
            35   28  36 1 #Up
            36   29  37 1 #Down
            37   31  38 1
            38   31  39 2
            39   31  40 2
            40   32  41 1
            41   32  42 2
            42   33  43 1
            43   34  44 1
            44   34  45 2
            45   35  46 1 #Down
            46   37  47 1
            47   43  48 1 #Up
            48   49  48 1 #Up
            49   49  50 1
            50   49  51 1
            51   50  52 1
            52   50  53 1 #Down
            53   51  54 1
            54   51  55 1 #Up
            55   52  56 1
            56   52  57 1
            57   53  58 1
            58   54  59 1 #Up
            59   58  60 1
            60   58  61 2
            61   59  62 1
            62   62  63 1
            63   63  64 1
            64   63  65 2
            65   63  66 2
            66    7  11 1
            67   26  29 1
            68   35  43 1
            69   54  56 1


entry: C00427
name: --- - Prostaglandin H2 - (5Z,13E)-(15S)-9alpha,11alpha-Epidioxy-15-hydroxyprosta-5,13- dienoate
formula: C20H32O5
kcf:
ATOM        25
            1   C1y C    -2.1000    0.3621
            2   C1y C    -2.1034   -0.4379
            3   C1y C    -2.8621    0.6069
            4   C1b C    -1.2828    1.0862
            5   C1y C    -2.8552   -0.6897
            6   C2b C    -1.4103   -0.8345
            7   C1x C    -3.3276   -0.0448
            8   O2x O    -3.6552    0.6069
            9   C2b C    -0.5966    0.6828
            10  O2x O    -3.6483   -0.6862
            11  C2b C    -0.7207   -0.4379
            12  C2b C     0.1931    0.6828
            13  C1c C    -0.0310   -0.8345
            14  C1b C     0.8793    1.0862
            15  C1b C     0.6586   -0.4379
            16  O1a O    -0.0310   -1.6310
            17  C1b C     1.5655    0.6897
            18  C1b C     1.3483   -0.8345
            19  C1b C     2.2517    1.0897
            20  C1b C     2.0448   -0.4379
            21  C6a C     2.9379    0.6966
            22  C1b C     2.7276   -0.8345
            23  O6a O     3.6414    1.1138
            24  O6a O     2.9448   -0.1138
            25  C1a C     3.4241   -0.4379
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1 #Down
            10    6  11 2
            11    9  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1 #Down
            16   14  17 1
            17   15  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25    5   7 1
            26    8  10 1


entry: C00429
formula: C4H6N2O2
name:
--- 
- 5,6-Dihydrouracil
- 2,4(1H,3H)-Pyrimidinedione, dihydro-
- Dihydrouracile
- Dihydrouracil
- 5,6-Dihydro-2,4-dihydroxypyrimidine
- Hydrouracil

kcf:
ATOM        8
            1   N1x N    21.4917  -16.1292
            2   C5x C    22.7007  -15.4319
            3   C5x C    21.4917  -17.5362
            4   C1x C    23.9158  -16.1292
            5   O5x O    22.6942  -14.1142
            6   N1x N    22.7007  -18.2462
            7   O5x O    20.2829  -18.2269
            8   C1x C    23.9158  -17.5362
BOND        8
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     6   8 1


entry: C00430
name: --- - 5-Aminolevulinate - 5-Amino-4-oxopentanoate - 5-Amino-4-oxovaleric acid
formula: C5H9NO3
kcf:
ATOM        9
            1   C5a C    20.9136  -15.7908
            2   C1b C    22.1247  -16.4865
            3   C1b C    19.6961  -16.4865
            4   O5a O    20.9136  -14.5265
            5   C1b C    23.3359  -15.7908
            6   N1a N    18.4850  -15.7908
            7   C6a C    24.5534  -16.4865
            8   O6a O    25.7645  -15.7908
            9   O6a O    24.5534  -17.9608
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: C00431
name: --- - 5-Aminopentanoate - 5-Aminopentanoic acid - 5-Aminovaleric acid
formula: C5H11NO2
kcf:
ATOM        8
            1   C1b C    23.3069  -17.2575
            2   C1b C    22.0976  -16.5563
            3   C6a C    24.5225  -16.5563
            4   C1b C    20.8886  -17.2575
            5   O6a O    25.7318  -17.2575
            6   O6a O    24.5225  -15.1542
            7   C1b C    19.6728  -16.5563
            8   N1a N    18.4637  -17.2575
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: C00432
name: --- - Secondary alcohol
formula: CH2OR2
kcf:
ATOM        4
            1   C1c C    22.1200  -16.5200
            2   O1a O    23.3299  -17.2215
            3   R   R    20.9101  -17.2215
            4   R   R    22.1200  -15.1171
BOND        3
            1     1   2 1
            2     1   3 1
            3     1   4 1


entry: C00433
name: --- - 2,5-Dioxopentanoate - 2-Oxoglutarate semialdehyde
formula: C5H6O4
kcf:
ATOM        9
            1   C5a C    22.7257  -16.5070
            2   C6a C    23.9354  -15.8055
            3   C1b C    21.5094  -15.8055
            4   O5a O    22.7257  -17.9034
            5   O6a O    25.1453  -16.5070
            6   O6a O    23.9354  -14.4027
            7   C1b C    20.2997  -16.5070
            8   C4a C    19.0899  -15.8055
            9   O4a O    19.0899  -14.4027
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 1
            8     8   9 2


entry: C00434
name: --- - Double-stranded DNA
formula: C10H17O8PR2(C5H8O5PR)n. C10H17O7PR2(C5H8O6PR)n
kcf:
ATOM        66
            1   C1y C    -2.7724    0.4759
            2   C1y C    -2.5448   -0.2379
            3   O2x O    -2.1724    0.9138
            4   C1b C    -3.4828    0.7138
            5   C1x C    -1.7897   -0.2379
            6   O2b O    -2.9862   -0.8414
            7   C1y C    -1.5586    0.4759
            8   O2b O    -4.6621    1.4517
            9   P1b P    -2.9931   -1.5897
            10  R   R    -0.8483    0.7138
            11  P1b P    -4.6655    2.1966
            12  O2b O    -2.9310   -2.3828
            13  O1c O    -3.7379   -1.5862
            14  O3b O    -2.2379   -1.5897
            15  O2b O    -4.6621    2.9483
            16  O1c O    -5.4172    2.2000
            17  O3b O    -3.9207    2.1966
            18  C1b C    -1.8931   -3.8862
            19  C1y C    -4.2241    3.5483
            20  C1y C    -1.1759   -4.1172
            21  C1y C    -4.4517    4.2586
            22  C1x C    -3.4724    3.5483
            23  O2x O    -0.5759   -3.6793
            24  C1y C    -0.9552   -4.8345
            25  O2x O    -3.8448    4.6897
            26  C1b C    -5.1621    4.4966
            27  C1y C    -3.2414    4.2586
            28  C1y C     0.0310   -4.1172
            29  C1x C    -0.2000   -4.8345
            30  O1a O    -1.3931   -5.4379
            31  O1a O    -5.7172    3.9966
            32  R   R    -2.5310    4.4966
            33  R   R     0.7379   -3.8862
            34  C1y C     3.4034    0.2552
            35  C1y C     3.1966   -0.3931
            36  O2x O     2.8552    0.6517
            37  C1b C     4.0483    0.4655
            38  C1x C     2.5138   -0.3931
            39  O2b O     3.5966   -0.9448
            40  C1y C     2.3034    0.2552
            41  O2b O     4.2000    1.0000
            42  P1b P     3.6000   -1.6241
            43  R   R     1.0862    0.6793
            44  P1b P     1.9379    1.9724
            45  O2b O     3.6000   -2.4345
            46  O1c O     4.2793   -1.6241
            47  O3b O     2.9172   -1.6241
            48  O2b O     1.9379    2.6517
            49  O1c O     2.6172    1.9759
            50  O3b O     1.2621    1.9724
            51  C1b C     4.9034   -3.3759
            52  C1y C     1.5310    3.2000
            53  C1y C     4.2586   -3.5862
            54  C1y C     1.7414    3.8448
            55  C1x C     0.8517    3.2000
            56  O2x O     3.7103   -3.1931
            57  C1y C     4.0517   -4.2379
            58  O2x O     1.1931    4.2448
            59  C1b C     2.3828    4.0621
            60  C1y C     0.6414    3.8448
            61  C1y C     3.1517   -3.5862
            62  C1x C     3.3655   -4.2379
            63  O1a O     4.4517   -4.7897
            64  O1a O     2.8931    3.6103
            65  R   R    -0.7862    4.2310
            66  R   R     1.7690   -2.9931
BOND        70
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     6   9 1
            9     7  10 1 #Up
            10    8  11 1
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   11  15 1
            15   11  16 1
            16   11  17 2
            17   12  18 1
            18   19  15 1 #Down
            19   20  18 1 #Up
            20   19  21 1
            21   19  22 1
            22   20  23 1
            23   20  24 1
            24   21  25 1
            25   21  26 1 #Up
            26   22  27 1
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Down
            30   26  31 1
            31   27  32 1 #Up
            32   28  33 1 #Up
            33   34  35 1
            34   34  36 1
            35   34  37 1 #Down
            36   35  38 1
            37   35  39 1 #Up
            38   36  40 1
            39   37  41 1
            40   39  42 1
            41   40  43 1 #Down
            42   41  44 1
            43   42  45 1
            44   42  46 1
            45   42  47 2
            46   44  48 1
            47   44  49 1
            48   44  50 2
            49   45  51 1
            50   52  48 1 #Up
            51   53  51 1 #Down
            52   52  54 1
            53   52  55 1
            54   53  56 1
            55   53  57 1
            56   54  58 1
            57   54  59 1 #Down
            58   55  60 1
            59   56  61 1
            60   57  62 1
            61   57  63 1 #Up
            62   59  64 1
            63   60  65 1 #Down
            64   61  66 1 #Down
            65    5   7 1
            66   25  27 1
            67   28  29 1
            68   38  40 1
            69   58  60 1
            70   61  62 1


entry: C00436
name: --- - N-Carbamoylputrescine
formula: C5H13N3O
kcf:
ATOM        9
            1   C1b C    22.3359  -16.4470
            2   N1b N    23.4857  -17.2632
            3   C1b C    21.2161  -17.0963
            4   C5a C    25.3025  -16.3815
            5   C1b C    20.0901  -16.4470
            6   N1a N    26.4224  -17.2409
            7   O5a O    25.3025  -15.0888
            8   C1b C    18.9704  -17.0963
            9   N1a N    17.8505  -16.4470
BOND        8
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     4   7 2
            7     5   8 1
            8     8   9 1


entry: C00437
name: --- - N-Acetylornithine - N2-Acetyl-L-ornithine
formula: C7H14N2O3
kcf:
ATOM        12
            1   C1c C    20.9363  -15.5589
            2   N1b N    20.9426  -17.1507
            3   C6a C    19.7392  -14.8648
            4   C1b C    22.1397  -14.8648
            5   C5a C    19.7392  -17.8446
            6   O6a O    19.7520  -13.3876
            7   O6a O    18.5421  -15.5652
            8   C1b C    23.3368  -15.5525
            9   C1a C    19.7455  -19.3726
            10  O5a O    18.5421  -17.1569
            11  C1b C    24.5337  -14.8585
            12  N1a N    25.7373  -15.5525
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 1


entry: C00438
name: --- - N-Carbamoyl-L-aspartate
formula: C5H8N2O5
kcf:
ATOM        12
            1   C1c C    21.5044  -15.7982
            2   C1b C    22.7215  -16.4937
            3   N1b N    20.2236  -16.5637
            4   C6a C    21.5044  -14.3941
            5   C6a C    23.9323  -15.7982
            6   C5a C    20.2936  -17.8976
            7   O6a O    22.7215  -13.6286
            8   O6a O    20.2936  -13.6286
            9   O6a O    25.2129  -16.5001
            10  O6a O    23.9257  -14.6041
            11  N1a N    21.4344  -18.6631
            12  O5a O    19.0128  -18.6697
BOND        11
            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    6  12 2


entry: C00439
name: --- - N-Formimino-L-glutamate - N-Formimidoyl-L-glutamate
formula: C6H10N2O4
kcf:
ATOM        12
            1   C1c C    21.2328  -15.4826
            2   C1b C    22.6031  -15.4762
            3   N1b N    20.6482  -16.9535
            4   C6a C    20.0951  -14.7221
            5   C1b C    23.2821  -14.2882
            6   C2b C    21.4969  -18.0282
            7   O6a O    20.0826  -13.2196
            8   O6a O    18.8694  -15.3254
            9   C6a C    24.6460  -14.2882
            10  N2a N    20.9876  -19.2981
            11  O6a O    25.4012  -15.5400
            12  O6a O    25.3250  -13.0939
BOND        11
            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     6  10 2
            10    9  11 1
            11    9  12 2


entry: C00440
name: --- - 5-Methyltetrahydrofolate
formula: C20H25N7O6
kcf:
ATOM        33
            1   C8y C     7.3356   -9.5929
            2   C8y C     7.3356  -10.9788
            3   N1x N     8.5427   -8.8968
            4   N5x N     6.1406   -8.9154
            5   N1y N     8.5490  -11.6810
            6   C8y C     6.1406  -11.6871
            7   C1x C     9.7658   -9.6669
            8   C8y C     4.9519   -9.5929
            9   C1y C     9.7315  -10.9172
            10  C1a C     8.5454  -13.0421
            11  N4x N     4.9519  -10.9788
            12  O5x O     6.1812  -13.0484
            13  N1a N     3.7692   -8.9154
            14  C1b C    10.9264  -11.5885
            15  N1b N    12.1091  -10.8802
            16  C8y C    13.4641  -10.8802
            17  C8x C    14.1725   -9.6448
            18  C8x C    14.1416  -12.1244
            19  C8x C    15.4783   -9.6669
            20  C8x C    15.4290  -12.1244
            21  C8y C    16.2297  -10.9049
            22  C5a C    17.5908  -10.8986
            23  N1b N    18.9768  -11.6255
            24  O5a O    17.5751   -9.6606
            25  C1c C    20.9479  -10.5907
            26  C1b C    22.1427  -11.2682
            27  C6a C    20.9416   -9.2171
            28  C1b C    23.3253  -10.5784
            29  O6a O    22.1303   -8.5273
            30  O6a O    19.7466   -8.5396
            31  C6a C    24.5141  -11.2559
            32  O6a O    24.5203  -12.6232
            33  O6a O    25.6967  -10.5600
BOND        35
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 2
            12    8  13 1
            13    9  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   16  18 2
            18   17  19 2
            19   18  20 1
            20   19  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24   25  23 1 #Up
            25   25  26 1
            26   25  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 2
            30   28  31 1
            31   31  32 1
            32   31  33 2
            33    7   9 1
            34    8  11 1
            35   20  21 2


entry: C00441
name: --- - L-Aspartate 4-semialdehyde - Aspartate beta-semialdehyde - L-Aspartic 4-semialdehyde
formula: C4H7NO3
kcf:
ATOM        8
            1   C1c C    -0.3241   -0.3759
            2   C1b C     0.3241   -0.7483
            3   C6a C    -0.3241    0.3759
            4   N1a N    -0.9759   -0.7483
            5   C4a C     0.9759   -0.3759
            6   O6a O     0.3276    0.7483
            7   O6a O    -0.9759    0.7483
            8   O4a O     0.9759    0.3759
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 2


entry: C00444
name: --- - 5'-Phosphooligoribonucleotide
formula: C10H19O16P3R2(C5H8O6PR)n
kcf:
ATOM        44
            1   C1y C     0.3966   -0.1517
            2   C1y C     0.1759    0.5276
            3   C1y C     1.1241   -0.1517
            4   O2b O    -0.1069   -1.0793
            5   O2x O     0.7448    0.9414
            6   C1b C    -0.1724    1.2448
            7   C1y C     1.3276    0.5138
            8   O1a O     1.5414   -0.7276
            9   P1b P    -0.1069   -1.7897
            10  O2b O    -0.8828    1.2448
            11  R   R     2.0138    0.7310
            12  O2b O     1.3138   -1.8000
            13  O1c O    -0.1069   -2.5035
            14  O3b O    -0.8207   -1.7897
            15  P1b P    -2.1172    1.2448
            16  C1b C     2.1103   -1.8000
            17  O2b O    -2.1172    1.9586
            18  O1c O    -2.1172    0.5345
            19  O3b O    -2.8241    1.2448
            20  C1y C     2.5966   -2.5103
            21  C1y C    -2.1103    2.6655
            22  C1y C     2.8172   -3.1897
            23  O2x O     3.1655   -2.0966
            24  C1y C    -2.3379    3.3448
            25  C1y C    -1.3897    2.6655
            26  C1y C     3.5414   -3.1897
            27  O2b O     2.3345   -3.9552
            28  C1y C     3.7517   -2.5241
            29  O2x O    -1.7621    3.7621
            30  C1b C    -2.6690    4.0310
            31  C1y C    -1.1793    3.3345
            32  O1a O    -0.9621    2.0931
            33  O1a O     3.9655   -3.7621
            34  P1b P     2.3345   -4.6690
            35  R   R     4.4345   -2.3034
            36  O2b O    -3.3862    4.0310
            37  R   R    -0.5000    3.5517
            38  O1c O     3.0414   -4.6690
            39  O1c O     2.3345   -5.3828
            40  O3b O     1.6172   -4.6690
            41  P1b P    -4.0931    4.0310
            42  O1c O    -4.0931    4.7448
            43  O1c O    -4.0931    3.3241
            44  O3b O    -4.8035    4.0310
BOND        46
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   21  17 1 #Down
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1 #Down
            33   27  34 1
            34   28  35 1 #Up
            35   30  36 1
            36   31  37 1 #Up
            37   34  38 1
            38   34  39 1
            39   34  40 2
            40   36  41 1
            41   41  42 1
            42   41  43 1
            43   41  44 2
            44    5   7 1
            45   26  28 1
            46   29  31 1


entry: C00445
name: --- - 5,10-Methenyltetrahydrofolate
formula: C20H22N7O6
kcf:
ATOM        33
            1   N2y N    -2.3448    1.3379 #+
            2   C8y C    -3.0414    1.7414
            3   C1y C    -1.5103    1.7483
            4   C2x C    -2.3310    0.5448
            5   C8y C    -3.0414    2.5414
            6   C8y C    -3.7345    1.3379
            7   C1x C    -0.8448    1.3310
            8   C1x C    -1.5103    2.5069
            9   N1y N    -0.8483    0.5483
            10  N1x N    -2.3448    2.9483
            11  N5x N    -3.7345    2.9345
            12  N4x N    -4.4207    1.7414
            13  O5x O    -3.7379    0.5483
            14  C8y C    -0.2897   -0.0172
            15  C8y C    -4.4207    2.5379
            16  C8x C    -0.4966   -0.7759
            17  C8x C     0.4690    0.1862
            18  N1a N    -5.1000    2.9345
            19  C8x C     0.0586   -1.3414
            20  C8x C     1.0276   -0.3690
            21  C8y C     0.8241   -1.1310
            22  C5a C     1.3793   -1.6931
            23  N1b N     2.4035   -1.4517
            24  O5a O     1.0828   -2.5172
            25  C1c C     3.0759   -1.8586
            26  C1b C     3.7655   -1.4724
            27  C6a C     3.0621   -2.6483
            28  C1b C     4.4448   -1.8793
            29  O6a O     3.7414   -3.0552
            30  O6a O     2.3724   -3.0310
            31  C6a C     5.1379   -1.5000
            32  O6a O     5.8103   -1.9069
            33  O6a O     5.0897   -0.8069
BOND        36
            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    6  12 1
            12    6  13 2
            13    9  14 1
            14   11  15 2
            15   14  16 1
            16   14  17 2
            17   15  18 1
            18   16  19 2
            19   17  20 1
            20   19  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24   23  25 1
            25   25  26 1 #Up
            26   25  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 2
            30   28  31 1
            31   31  32 1
            32   31  33 2
            33    7   9 1
            34    8  10 1
            35   12  15 1
            36   20  21 2


entry: C00446
name: --- - alpha-D-Galactose 1-phosphate - alpha-D-Galactopyranose 1-phosphate
formula: C6H13O9P
kcf:
ATOM        16
            1   C1y C    22.5082  -15.4748
            2   O2x O    21.2855  -14.7696
            3   C1y C    22.5082  -16.8788
            4   O2b O    23.7309  -14.7696
            5   C1y C    20.0626  -15.4748
            6   C1y C    21.2855  -17.5904
            7   O1a O    23.7309  -17.5904
            8   P1b P    25.1348  -14.7696
            9   C1y C    20.0626  -16.8788
            10  C1b C    18.8594  -14.7696
            11  O1a O    21.2855  -18.9941
            12  O1c O    26.5451  -14.7696
            13  O1c O    25.1348  -13.2257
            14  O3b O    25.1348  -16.1799
            15  O1a O    18.8594  -17.5904
            16  O1a O    17.7985  -15.5007
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 1 #Up
            15   10  16 1
            16    6   9 1


entry: C00447
name: --- - D-Sedoheptulose 1,7-bisphosphate - D-altro-Heptulose 1,7-biphosphate
formula: C7H16O13P2
kcf:
ATOM        22
            1   P1b P    23.3663  -31.3461
            2   O2b O    24.6682  -31.3287
            3   O1c O    23.3723  -33.0099
            4   O1c O    23.3489  -29.9567
            5   O3b O    21.8310  -31.3227
            6   C1b C    25.7307  -30.6164
            7   C1c C    25.7307  -29.3438
            8   C1c C    25.7307  -28.0770
            9   O1a O    26.9975  -29.3438
            10  C1c C    25.7307  -26.8044
            11  O1a O    26.9975  -28.0770
            12  C1c C    25.7307  -25.5376
            13  O1a O    26.9975  -26.8044
            14  C5a C    25.7307  -24.2650
            15  O1a O    24.4581  -25.5376
            16  C1b C    25.7307  -21.8773
            17  O5a O    26.9975  -24.2650
            18  O2b O    26.8340  -21.2351
            19  P1b P    28.1008  -21.2411
            20  O1c O    29.5253  -21.1943
            21  O1c O    28.0541  -19.6414
            22  O3b O    28.0483  -22.8230
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1
            11   10  12 1
            12   10  13 1
            13   12  14 1
            14   12  15 1
            15   14  16 1
            16   14  17 2
            17   16  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 1
            21   19  22 2


entry: C00448
formula: C15H28O7P2
name:
--- 
- trans,trans-Farnesyl diphosphate
- Farnesyl diphosphate
- Farnesyl pyrophosphate
- 2-trans,6-trans-Farnesyl diphosphate

kcf:
ATOM        24
            1   C1b C    24.1733  -14.3888
            2   O2b O    25.3903  -15.0842
            3   C2b C    22.9627  -15.0842
            4   P1b P    26.7811  -15.0779
            5   C2c C    21.7458  -14.3888
            6   O2c O    28.1784  -15.0779
            7   O1c O    26.7747  -13.5405
            8   O3b O    26.7811  -16.5516
            9   C1b C    20.5351  -15.0842
            10  C1a C    21.7458  -12.9851
            11  P1b P    29.5821  -15.0779
            12  C1b C    20.5351  -16.4881
            13  O1c O    30.9795  -15.0779
            14  O1c O    29.5821  -13.5405
            15  O3b O    29.5821  -16.5516
            16  C2b C    19.3245  -17.1898
            17  C2c C    18.1076  -16.4881
            18  C1b C    16.8970  -17.1898
            19  C1a C    18.1076  -15.0842
            20  C1b C    16.8970  -18.5872
            21  C2b C    15.6864  -19.2891
            22  C2c C    14.4694  -18.5872
            23  C1a C    13.2588  -19.2891
            24  C1a C    14.4694  -17.1898
BOND        23
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 2
            5     4   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    9  12 1
            12   11  13 1
            13   11  14 1
            14   11  15 2
            15   12  16 1
            16   16  17 2
            17   17  18 1
            18   17  19 1
            19   18  20 1
            20   20  21 1
            21   21  22 2
            22   22  23 1
            23   22  24 1


entry: C00449
name: --- - N6-(L-1,3-Dicarboxypropyl)-L-lysine - Saccharopine - L-Saccharopine
formula: C11H20N2O6
kcf:
ATOM        19
            1   C1c C     0.0483    1.7862
            2   C1b C     0.5759    1.2517
            3   N1b N    -1.3345    1.2379
            4   C6a C     0.2483    2.5103
            5   C1b C     0.3759    0.5310
            6   C1b C    -1.4069    0.4931
            7   O6a O    -0.2759    3.0448
            8   O6a O     0.9759    2.7000
            9   C6a C     0.9034   -0.0034
            10  C1b C    -0.8103    0.0621
            11  O6a O     1.6276    0.1828
            12  O6a O     0.7034   -0.7276
            13  C1b C    -1.0138   -0.6552
            14  C1b C    -0.4000   -1.0966
            15  C1c C    -0.4000   -1.8414
            16  C6a C     0.2034   -2.2793
            17  N1a N    -1.0241   -2.3069
            18  O6a O     0.1931   -3.0310
            19  O6a O     0.8138   -1.8621
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     6  10 1
            10    9  11 1
            11    9  12 2
            12   10  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 1 #Up
            17   16  18 1
            18   16  19 2


entry: C00450
name: --- - 2,3,4,5-Tetrahydropyridine-2-carboxylate - delta1-Piperideine-6-L-carboxylate
formula: C6H9NO2
kcf:
ATOM        9
            1   C1y C    22.1851  -16.1501
            2   C1x C    22.1851  -17.5575
            3   N2x N    20.9632  -15.4527
            4   C6a C    23.3880  -15.4527
            5   C1x C    20.9632  -18.2677
            6   C2x C    19.7604  -16.1501
            7   O6a O    24.5971  -16.1436
            8   O6a O    23.3815  -14.1280
            9   C1x C    19.7604  -17.5575
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     6   9 1


entry: C00451
name: --- - (1R,2S)-1-Hydroxypropane-1,2,3-tricarboxylate - D-threo-Isocitric acid
formula: C6H8O7
kcf:
ATOM        13
            1   C1c C    21.5335  -15.4797
            2   C1c C    22.7502  -14.7844
            3   C1b C    21.5335  -16.8830
            4   C6a C    20.3231  -14.7844
            5   C6a C    23.9605  -15.4797
            6   O1a O    22.7502  -13.3809
            7   C6a C    20.3231  -17.5848
            8   O6a O    19.1128  -15.4797
            9   O6a O    20.3231  -13.3809
            10  O6a O    23.9605  -17.0230
            11  O6a O    25.1008  -14.7779
            12  O6a O    19.1128  -16.8765
            13  O6a O    20.3295  -19.0517
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    7  12 1
            12    7  13 2


entry: C00454
name: --- - NDP - Nucleoside diphosphate
formula: C5H11O10P2R
comment: see the classified Nucleotide
kcf:
ATOM        18
            1   C1y C     1.2966    0.0379
            2   C1y C     1.5552   -0.7414
            3   C1b C     0.5172    0.2793
            4   O2x O     1.9552    0.5138
            5   C1y C     2.3828   -0.7414
            6   O1a O     1.0862   -1.4069
            7   O2b O    -0.3000    0.2793
            8   C1y C     2.6310    0.0276
            9   O1a O     2.8655   -1.4000
            10  P1b P    -1.1138    0.2793
            11  R   R     3.0966    0.9379
            12  O2c O    -1.9345    0.2793
            13  O1c O    -1.1138    1.0931
            14  O3b O    -1.1138   -0.5414
            15  P1b P    -2.7483    0.2793
            16  O1c O    -3.5621    0.2793
            17  O1c O    -2.7483    1.0931
            18  O3b O    -2.7483   -0.5414
BOND        18
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1 #Down
            9     7  10 1
            10    8  11 1 #Up
            11   10  12 1
            12   10  13 1
            13   10  14 2
            14   12  15 1
            15   15  16 1
            16   15  17 1
            17   15  18 2
            18    5   8 1


entry: C00455
formula: C11H15N2O8P
name:
--- 
- Nicotinamide D-ribonucleotide
- NMN
- Nicotinamide mononucleotide
- Nicotinamide ribonucleotide
- Nicotinamide nucleotide
- beta-Nicotinamide D-ribonucleotide
- beta-Nicotinamide ribonucleotide
- beta-Nicotinamide mononucleotide

kcf:
ATOM        22
            1   C1y C    23.0999  -18.1124
            2   N5y N    24.0334  -15.8959 #+
            3   O2x O    21.9975  -17.3307
            4   C1y C    22.6801  -19.4016
            5   C8x C    25.2116  -15.2076
            6   C8x C    22.8609  -15.2076
            7   C1y C    20.9125  -18.1124
            8   C1y C    21.3151  -19.4016
            9   O1a O    23.4733  -20.4924
            10  C8y C    25.2116  -13.8367
            11  C8x C    22.8609  -13.8367
            12  C1b C    19.6292  -17.6866
            13  O1a O    20.5275  -20.4924
            14  C8x C    24.0334  -13.1600
            15  C5a C    26.3840  -13.1600
            16  O2b O    19.3609  -16.3684
            17  N1a N    27.5565  -13.8309
            18  O5a O    26.3783  -11.8827
            19  P1b P    18.0017  -16.3684
            20  O1c O    16.6484  -16.3684
            21  O3b O    17.9960  -17.7157
            22  O0  O    18.0017  -14.9451 #-
BOND        23
            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     4   9 1 #Down
            9     5  10 2
            10    6  11 1
            11    7  12 1 #Up
            12    8  13 1 #Down
            13   10  14 1
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   19  20 1
            20   19  21 2
            21   19  22 1
            22    7   8 1
            23   11  14 2


entry: C00458
formula: C9H16N3O13P3
name:
--- 
- dCTP
- Deoxycytidine 5'-triphosphate
- Deoxycytidine triphosphate
- 2'-Deoxycytidine 5'-triphosphate

kcf:
ATOM        28
            1   N4y N     2.9552    0.3828
            2   C1y C     2.1655    0.1241
            3   C8y C     3.5759   -0.1690
            4   C8x C     3.1276    1.1931
            5   O2x O     1.5207    0.5966
            6   C1x C     1.9207   -0.6862
            7   N5x N     4.3655    0.0931
            8   O5x O     3.4103   -0.9759
            9   C8x C     3.9103    1.4552
            10  C1y C     0.8448    0.1034
            11  C1y C     1.0931   -0.6862
            12  C8y C     4.5345    0.9034
            13  C1b C     0.0552    0.3586
            14  O1a O     0.6034   -1.3483
            15  N1a N     5.3207    1.1621
            16  O2b O    -0.5552   -0.1966
            17  P1b P    -1.3793   -0.1966
            18  O2c O    -2.2034   -0.1966
            19  O1c O    -1.3828   -1.0207
            20  O3b O    -1.3828    0.6276
            21  P1b P    -3.0276   -0.1931
            22  O2c O    -3.8552   -0.1931
            23  O1c O    -3.0345   -1.0172
            24  O3b O    -3.0345    0.6310
            25  P1b P    -4.6793   -0.1897
            26  O1c O    -4.6828   -1.0138
            27  O1c O    -5.5035   -0.1828
            28  O3b O    -4.6828    0.6379
BOND        29
            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 2
            12   10  13 1 #Up
            13   11  14 1 #Down
            14   12  15 1
            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   22  25 1
            25   25  26 1
            26   25  27 1
            27   25  28 2
            28    9  12 1
            29   10  11 1


entry: C00459
name: --- - dTTP - Deoxythymidine triphosphate - Deoxythymidine 5'-triphosphate - TTP
formula: C10H17N2O14P3
kcf:
ATOM        29
            1   C1y C     2.0241    0.0448
            2   N4y N     2.8138    0.3034
            3   O2x O     1.3793    0.5172
            4   C1x C     1.7828   -0.7655
            5   C8y C     3.4379   -0.2483
            6   C8x C     2.9862    1.1138
            7   C1y C     0.7034    0.0241
            8   C1y C     0.9517   -0.7655
            9   N4x N     4.2276    0.0138
            10  O5x O     3.2724   -1.0552
            11  C8y C     3.7690    1.3759
            12  C1b C    -0.0828    0.2793
            13  O1a O     0.4621   -1.4276
            14  C8y C     4.3966    0.8241
            15  C1a C     3.9310    2.1862
            16  O2b O    -0.6966   -0.2724
            17  O5x O     5.1828    1.0828
            18  P1b P    -1.5207   -0.2724
            19  O2c O    -2.3448   -0.2724
            20  O1c O    -1.5241   -1.0966
            21  O3b O    -1.5241    0.5517
            22  P1b P    -3.1690   -0.2690
            23  O2c O    -3.9966   -0.2690
            24  O1c O    -3.1759   -1.0931
            25  O3b O    -3.1759    0.5552
            26  P1b P    -4.8207   -0.2655
            27  O1c O    -4.8241   -1.0897
            28  O1c O    -5.6448   -0.2621
            29  O3b O    -4.8241    0.5586
BOND        30
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   23  26 1
            26   26  27 1
            27   26  28 1
            28   26  29 2
            29    7   8 1
            30   11  14 1


entry: C00460
name: --- - dUTP - 2'-Deoxyuridine 5'-triphosphate
formula: C9H15N2O14P3
kcf:
ATOM        28
            1   N4y N     2.9414    0.3931
            2   C1y C     2.1517    0.1345
            3   C8y C     3.5655   -0.1586
            4   C8x C     3.1172    1.2000
            5   O2x O     1.5069    0.6069
            6   C1x C     1.9103   -0.6759
            7   N4x N     4.3552    0.1000
            8   O5x O     3.4000   -0.9690
            9   C8x C     3.8966    1.4655
            10  C1y C     0.8310    0.1138
            11  C1y C     1.0793   -0.6759
            12  C8y C     4.5241    0.9138
            13  C1b C     0.0448    0.3690
            14  O1a O     0.5897   -1.3414
            15  O5x O     5.3103    1.1690
            16  O2b O    -0.5414   -0.2069
            17  P1b P    -1.3655   -0.2069
            18  O2c O    -2.1897   -0.2069
            19  O1c O    -1.3690   -1.0310
            20  O3b O    -1.3690    0.6172
            21  P1b P    -3.0172   -0.2034
            22  O2c O    -3.8414   -0.2034
            23  O1c O    -3.0207   -1.0276
            24  O3b O    -3.0207    0.6207
            25  P1b P    -4.6655   -0.2000
            26  O1c O    -4.6690   -1.0241
            27  O1c O    -5.4897   -0.1966
            28  O3b O    -4.6690    0.6241
BOND        29
            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   22  25 1
            25   25  26 1
            26   25  27 1
            27   25  28 2
            28    9  12 1
            29   10  11 1


entry: C00461
formula: (C8H13NO5)n
name:
--- 
- Chitin
- beta-1,4-Poly-N-acetyl-D-glucosamine
- "[1,4-(N-Acetyl-beta-D-glucosaminyl)]n"
- "[1,4-(N-Acetyl-beta-D-glucosaminyl)]n+1"

kcf:
ATOM        16
            1   C1y C     0.7793   -0.0586
            2   C1y C     0.0552   -0.4759
            3   C1x C     0.7793    0.7690
            4   N1b N     1.4931   -0.4655
            5   C1y C    -0.6552   -0.0586
            6   O1a O     0.0552   -1.2966
            7   O2x O     0.0552    1.1828
            8   Z   *     2.4483    1.6000
            9   C5a C     1.4931   -1.2897
            10  C1y C    -0.6552    0.7690
            11  O1a O    -1.3690   -0.4690
            12  C1a C     2.2034   -1.6931
            13  O5a O     0.8931   -1.9138
            14  C1b C    -1.3690    1.1793
            15  Z   *    -2.9759   -0.4793
            16  O1a O    -2.0828    0.7655
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
            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   11  15 1
            15   14  16 1
            16    7  10 1


entry: C00463
name: --- - Indole - 2,3-Benzopyrrole
formula: C8H7N
kcf:
ATOM        9
            1   C8y C    22.2710  -15.5050
            2   C8y C    22.2412  -16.8707
            3   C8x C    23.5536  -15.0298
            4   C8x C    21.0833  -14.7746
            5   N4x N    23.6294  -17.3339
            6   C8x C    21.0300  -17.5654
            7   C8x C    24.4146  -16.1641
            8   C8x C    19.8542  -15.4455
            9   C8x C    19.8245  -16.8469
BOND        10
            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     6   9 2
            9     5   7 1
            10    8   9 1


entry: C00465
name: --- - Purine
formula: C5H4N4
kcf:
ATOM        9
            1   C8y C    22.2565  -15.4728
            2   C8y C    22.2565  -16.8672
            3   N4x N    23.7308  -15.0400
            4   C8x C    21.0424  -14.7696
            5   N5x N    23.5849  -17.3060
            6   N5x N    21.0424  -17.5645
            7   C8x C    24.4083  -16.1700
            8   N5x N    19.8282  -15.4728
            9   C8x C    19.8222  -16.8672
BOND        10
            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     6   9 2
            9     5   7 2
            10    8   9 1


entry: C00466
name: --- - Acetoin - 2-Acetoin - 3-Hydroxybutan-2-one - 3-Hydroxy-2-butanone - Dimethylketol
formula: C4H8O2
kcf:
ATOM        6
            1   C1c C    22.7246  -16.5174
            2   C5a C    21.5154  -15.8226
            3   C1a C    23.9406  -15.8226
            4   O1a O    22.7246  -17.9897
            5   C1a C    20.2994  -16.5174
            6   O5a O    21.5154  -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: C00468
name: --- - Estrone - 3-Hydroxy-1,3,5(10)-estratrien-17-one
formula: C18H22O2
kcf:
ATOM        20
            1   C1y C    24.0876  -17.2937
            2   C1y C    22.9083  -17.9877
            3   C1z C    24.0937  -15.9241
            4   C1x C    26.4583  -17.3060
            5   C1y C    21.7230  -17.3060
            6   C1x C    22.8837  -19.3390
            7   C1x C    22.8961  -15.2485
            8   C5x C    25.2853  -15.2425
            9   C1a C    24.0015  -14.4686
            10  C1x C    26.4643  -15.9363
            11  C8y C    20.5560  -17.9939
            12  C1x C    21.7106  -15.9426
            13  C1x C    21.7353  -20.0207
            14  O5x O    25.2853  -13.9732
            15  C8y C    20.5560  -19.3451
            16  C8x C    19.3829  -17.3244
            17  C8x C    19.3829  -20.0269
            18  C8x C    18.2282  -17.9939
            19  C8y C    18.2282  -19.3451
            20  O1a O    17.0675  -20.0084
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    8  14 2
            14   11  15 2
            15   11  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   19  20 1
            20    7  12 1
            21    8  10 1
            22   13  15 1
            23   18  19 1


entry: C00469
name: --- - Ethanol - Ethyl alcohol - Methylcarbinol - Dehydrated ethanol
formula: C2H6O
kcf:
ATOM        3
            1   C1b C    22.1200  -15.8397
            2   C1a C    20.9088  -16.5419
            3   O1a O    23.3312  -16.5419
BOND        2
            1     1   2 1
            2     1   3 1


entry: C00470
formula: C12H18O13(C6H8O6)n
name:
--- 
- Pectate
- Pectic acid
- alpha-D-Polygalacturonic acid
- Poly(1,4-alpha-D-galacturonate)
- Poly(1,4-alpha-D-galacturonate)(n)
- Poly(1,4-alpha-D-galacturonate)(n-1)
- Poly(1,4-alpha-D-galacturonate)(m-2)

kcf:
ATOM        37
            1   C1y C    -0.4414   -0.4517
            2   C1y C    -0.4414    0.3655
            3   O2a O    -1.1621   -1.1000
            4   C1y C     0.2690   -0.8621
            5   O2x O     0.2690    0.7759
            6   C6a C    -1.1517    0.7759
            7   C1y C    -2.5448   -1.8414
            8   C1y C     0.9862   -0.4517
            9   O1a O     0.2690   -1.6793
            10  C1y C     0.9862    0.3655
            11  O6a O    -1.1483    1.6000
            12  O6a O    -1.8621    0.3655
            13  O2x O    -3.2621   -1.4276
            14  C1y C    -2.5448   -2.6552
            15  O1a O     1.6965   -0.8621
            16  O2a O     2.4517    1.4276
            17  C1y C    -3.9793   -1.8414
            18  C1y C    -3.2621   -3.0690
            19  O1a O    -1.8379   -3.0690
            20  C1y C     3.1517    1.8414
            21  C1y C    -3.9793   -2.6552
            22  C6a C    -4.6828   -1.4276
            23  O1a O    -3.2621   -3.8897
            24  C1y C     3.1517    2.6586
            25  C1y C     3.8655    1.4276
            26  O1a O    -4.6759   -3.0690
            27  O6a O    -4.6828   -0.6069
            28  O6a O    -5.3965   -1.8414
            29  O2x O     3.8655    3.0724
            30  C6a C     2.4448    3.0724
            31  C1y C     4.5793    1.8414
            32  O1a O     3.8655    0.6103
            33  C1y C     4.5793    2.6586
            34  O6a O     2.4483    3.8931
            35  O6a O     1.7345    2.6586
            36  O1a O     5.2897    1.4276
            37  O1a O     5.2897    3.0724
BOND        39
            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    6  12 2
            12    7  13 1
            13    7  14 1
            14    8  15 1 #Down
            15   10  16 1
            16   13  17 1
            17   14  18 1
            18   14  19 1 #Down
            19   20  16 1 #Up
            20   17  21 1
            21   17  22 1 #Up
            22   18  23 1 #Up
            23   20  24 1
            24   20  25 1
            25   21  26 1 #Up
            26   22  27 1
            27   22  28 2
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Up
            32   29  33 1
            33   30  34 1
            34   30  35 2
            35   31  36 1 #Down
            36   33  37 1 #Down
            37    8  10 1
            38   18  21 1
            39   31  33 1


entry: C00472
name: --- - p-Benzoquinone - Quinone - Chinone - 2,5-Cyclohexadiene-1,4-dione
formula: C6H4O2
kcf:
ATOM        8
            1   C5x C     0.0000   -0.7621
            2   C2x C    -0.6517   -0.3759
            3   C2x C     0.6552   -0.3759
            4   O5x O    -0.0034   -1.5103
            5   C2x C    -0.6517    0.3828
            6   C2x C     0.6552    0.3828
            7   C5x C     0.0000    0.7552
            8   O5x O    -0.0034    1.5069
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     3   6 2
            6     5   7 1
            7     7   8 2
            8     6   7 1


entry: C00473
name: --- - Retinol - all-trans-Retinol - Vitamin A - Vitamin A1
formula: C20H30O
kcf:
ATOM        21
            1   C1x C    17.6556  -18.6914
            2   C1x C    17.6556  -20.1003
            3   C1x C    18.8757  -20.8047
            4   C2y C    20.0958  -20.1003
            5   C2y C    20.0958  -18.6914
            6   C1z C    18.8757  -17.9870
            7   C1a C    21.3159  -20.8047
            8   C2b C    22.5360  -18.6914
            9   C2b C    21.3159  -17.9870
            10  C2c C    23.7412  -17.9955
            11  C2b C    24.9370  -18.6859
            12  C1a C    20.0958  -17.2825
            13  C1a C    17.6556  -17.2825
            14  C2b C    26.1354  -17.9939
            15  C1a C    23.7413  -16.5784
            16  C2b C    27.3325  -18.6851
            17  C2c C    28.5301  -17.9935
            18  C2b C    29.7278  -18.6849
            19  C1b C    30.9252  -17.9933
            20  O1a O    32.1229  -18.6849
            21  C1a C    28.5302  -16.5783
BOND        21
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     8   9 2
            9     5   9 1
            10    8  10 1
            11   10  11 2
            12    6  12 1
            13    6  13 1
            14   11  14 1
            15   10  15 1
            16   14  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 1
            21   17  21 1


entry: C00474
name: --- - Ribitol - Adonitol
formula: C5H12O5
kcf:
ATOM        10
            1   C1c C    22.0515  -16.1700
            2   C1c C    22.0515  -14.7661
            3   C1c C    22.0515  -17.5739
            4   O1a O    23.4489  -16.1700
            5   C1b C    22.0515  -13.3685
            6   O1a O    23.4489  -14.7661
            7   C1b C    22.0515  -18.9715
            8   O1a O    23.4489  -17.5739
            9   O1a O    23.2621  -12.6664
            10  O1a O    20.8341  -19.6736
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     5   9 1
            9     7  10 1


entry: C00475
name: --- - Cytidine
formula: C9H13N3O5
kcf:
ATOM        17
            1   C1y C    24.3424  -15.0745
            2   N4y N    25.6754  -14.6420
            3   O2x O    23.2083  -14.2501
            4   C1y C    23.9099  -16.4018
            5   C1y C    22.0739  -15.0745
            6   C1y C    22.5066  -16.4018
            7   O1a O    24.7283  -17.5361
            8   C1b C    20.7409  -14.6420
            9   O1a O    21.6881  -17.5361
            10  O1a O    19.7060  -15.5831
            11  C8x C    25.6754  -13.2429
            12  C8y C    26.8870  -15.3415
            13  N5x N    28.0987  -14.6420
            14  C8y C    28.0987  -13.2429
            15  C8x C    26.8870  -12.5434
            16  O5x O    26.8867  -16.7187
            17  N1a N    29.3367  -12.5284
BOND        18
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     3   5 1
            5     4   6 1
            6     4   7 1 #Down
            7     5   8 1 #Up
            8     6   9 1 #Down
            9     8  10 1
            10    5   6 1
            11    2  11 1
            12    2  12 1
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   11  15 2
            17   12  16 2
            18   14  17 1


entry: C00476
name: --- - D-Lyxose
formula: C5H10O5
kcf:
ATOM        10
            1   C1y C    -0.1483   -0.5793
            2   C1y C     0.5724   -0.1655
            3   C1y C    -0.8552   -0.1655
            4   O1a O    -0.1483   -1.4069
            5   C1y C     0.5724    0.6621
            6   O1a O     1.2897   -0.5793
            7   C1x C    -0.8552    0.6621
            8   O1a O    -1.5759   -0.5793
            9   O2x O    -0.1483    1.0759
            10  O1a O     1.2897    1.0759
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     5   9 1
            9     5  10 1 #Either
            10    7   9 1


entry: C00477
name: --- - Ecdysone
formula: C27H44O6
kcf:
ATOM        33
            1   C2y C    20.9489  -17.6073
            2   C1z C    22.1395  -16.8496
            3   C1y C    19.7584  -16.9312
            4   C2x C    20.9252  -19.1859
            5   C1z C    22.1452  -15.5383
            6   C1x C    24.4678  -16.8907
            7   O1a O    22.1335  -18.2951
            8   C1z C    18.5794  -17.6189
            9   C1x C    19.7469  -15.5499
            10  C5x C    19.7700  -19.6588
            11  C1y C    23.3415  -14.8449
            12  C1x C    20.9432  -14.8564
            13  C1a C    22.1335  -14.1571
            14  C1x C    24.5320  -15.5499
            15  C1y C    18.5794  -18.9827
            16  C1x C    17.4005  -16.9485
            17  C1a C    18.5673  -16.2377
            18  O5x O    19.7463  -20.9245
            19  C1c C    23.3473  -13.5040
            20  C1x C    17.4005  -19.6647
            21  C1y C    16.2389  -17.6189
            22  C1c C    24.5146  -12.8337
            23  C1a C    22.1452  -12.5381
            24  C1y C    16.2389  -18.9827
            25  O1a O    15.0427  -16.9254
            26  C1b C    25.6821  -13.5156
            27  O1a O    24.5030  -11.4467
            28  O1a O    15.0368  -19.6647
            29  C1b C    26.8378  -12.8395
            30  C1d C    28.0052  -13.5215
            31  C1a C    29.1726  -12.8453
            32  C1a C    27.9994  -15.2105
            33  O1a O    29.1553  -14.1919
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    5  13 1 #Up
            13    6  14 1
            14    8  15 1
            15    8  16 1
            16    8  17 1 #Up
            17   10  18 2
            18   11  19 1 #Up
            19   15  20 1
            20   16  21 1
            21   19  22 1
            22   19  23 1 #Down
            23   20  24 1
            24   21  25 1 #Up
            25   22  26 1
            26   22  27 1 #Down
            27   24  28 1 #Up
            28   26  29 1
            29   29  30 1
            30   30  31 1
            31   30  32 1
            32   30  33 1
            33    9  12 1
            34   10  15 1
            35   11  14 1
            36   21  24 1


entry: C00478
name: --- - Lichenin - Lichenan
formula: C6H10O5
kcf:
ATOM        11
            1   C1y C    -0.6655   -0.0207
            2   C1y C    -0.0931    0.5586
            3   O2x O    -0.4448   -0.8172
            4   C1b C    -1.4621    0.1931
            5   C1y C     0.7138    0.3379
            6   O1a O    -0.2931    1.3586
            7   C2x C     0.3379   -1.0345
            8   O1a O    -2.0517   -0.3897
            9   C2y C     0.9310   -0.4517
            10  O1a O     1.3000    0.9276
            11  O1a O     1.7276   -0.6621
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    9  11 1
            11    7   9 2


entry: C00479
name: --- - Propanal - Propionaldehyde
formula: C3H6O
kcf:
ATOM        4
            1   C1b C    -0.3586    0.2069
            2   C4a C     0.3586   -0.2069
            3   C1a C    -1.0724   -0.2069
            4   O4a O     1.0724    0.2069
BOND        3
            1     1   2 1
            2     1   3 1
            3     2   4 2


entry: C00480
name: --- - Pullulan
formula: (C37H62O30)n
kcf:
ATOM        69
            1   C1y C     2.5931    0.3276
            2   C1y C     2.5931    0.8241
            3   O2a O     2.0448   -0.0828
            4   C1y C     3.0241    0.0759
            5   O2x O     3.0241    1.0793
            6   C1b C     2.1655    1.0793
            7   C1y C     1.6103   -0.1586
            8   C1y C     3.4621    0.3276
            9   O1a O     3.0241   -0.4172
            10  C1y C     3.4621    0.8241
            11  O1a O     2.1655    1.5793
            12  O2x O     1.1759    0.0931
            13  C1y C     1.6103   -0.6552
            14  O1a O     3.8966    0.0759
            15  O2a O     3.8966    1.0724
            16  C1y C     0.7448   -0.1586
            17  C1y C     1.1759   -0.9034
            18  O1a O     2.0448   -0.9034
            19  C1y C     4.3207    1.3276
            20  C1y C     0.7448   -0.6552
            21  C1b C     0.3172    0.0966
            22  O1a O     1.1759   -1.4000
            23  C1y C     4.3207    1.8207
            24  C1y C     4.7552    1.0724
            25  O1a O     0.3172   -0.9034
            26  O2a O     0.3172    0.5966
            27  O2x O     4.7552    2.0759
            28  C1b C     3.8966    2.0759
            29  C1y C     5.1897    1.3276
            30  O1a O     4.7552    0.5793
            31  C1b C    -0.0828    0.8931
            32  C1y C     5.1897    1.8207
            33  O1a O     3.5103    1.7517
            34  O1a O     5.6241    1.0724
            35  C1y C    -0.7793    0.6069
            36  O1a O     5.6241    2.0759
            37  O2x O    -1.2138    0.8517
            38  C1y C    -0.7793    0.1069
            39  Z   *     5.6172    3.0035
            40  C1y C    -1.6448    0.6069
            41  C1y C    -1.2138   -0.1448
            42  O1a O    -0.4241   -0.3241
            43  C1y C    -1.6448    0.1069
            44  C1b C    -2.0724    0.8517
            45  O1a O    -1.2138   -0.6448
            46  O2a O    -2.0724   -0.1448
            47  O1a O    -2.4586    0.5345
            48  C1y C    -2.5069   -0.3931
            49  O2x O    -2.9414   -0.1448
            50  C1y C    -2.5069   -0.8931
            51  C1y C    -3.3759   -0.3931
            52  C1y C    -2.9414   -1.1448
            53  O1a O    -2.0724   -1.1448
            54  C1y C    -3.3759   -0.8931
            55  C1b C    -3.8034   -0.1448
            56  O1a O    -2.9414   -1.6448
            57  O2a O    -3.8034   -1.1448
            58  O1a O    -4.1828   -0.4655
            59  C1y C    -4.2379   -1.3897
            60  O2x O    -4.6759   -1.1448
            61  C1y C    -4.2379   -1.8897
            62  C1y C    -5.1069   -1.3897
            63  C1y C    -4.6759   -2.1414
            64  O1a O    -3.8069   -2.1414
            65  C1y C    -5.1069   -1.8897
            66  C1a C    -5.5345   -1.1448
            67  O1a O    -4.6759   -2.6414
            68  O1a O    -5.5345   -2.1414
            69  Z   *    -6.0966   -1.3931
BOND        74
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Down
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Down
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   19  15 1 #Down
            19   16  20 1
            20   16  21 1 #Up
            21   17  22 1 #Up
            22   19  23 1
            23   19  24 1
            24   20  25 1 #Down
            25   21  26 1
            26   23  27 1
            27   23  28 1 #Up
            28   24  29 1
            29   24  30 1 #Up
            30   26  31 1
            31   27  32 1
            32   28  33 1
            33   29  34 1 #Down
            34   35  31 1 #Down
            35   32  36 1 #Down
            36   35  37 1
            37   35  38 1
            38   36  39 1
            39   37  40 1
            40   38  41 1
            41   38  42 1 #Down
            42   40  43 1
            43   40  44 1 #Up
            44   41  45 1 #Up
            45   43  46 1 #Down
            46   44  47 1
            47   48  46 1 #Down
            48   48  49 1
            49   48  50 1
            50   49  51 1
            51   50  52 1
            52   50  53 1 #Down
            53   51  54 1
            54   51  55 1 #Up
            55   52  56 1 #Up
            56   54  57 1 #Down
            57   55  58 1
            58   59  57 1 #Down
            59   59  60 1
            60   59  61 1
            61   60  62 1
            62   61  63 1
            63   61  64 1 #Down
            64   62  65 1
            65   62  66 1 #Up
            66   63  67 1 #Up
            67   65  68 1 #Down
            68   66  69 1
            69    8  10 1
            70   17  20 1
            71   29  32 1
            72   41  43 1
            73   52  54 1
            74   63  65 1


entry: C00481
name: --- - Pyrazole - 1,2-Diazole
formula: C3H4N2
kcf:
ATOM        5
            1   C8x C    21.1235  -17.1351
            2   C8x C    23.1603  -17.1351
            3   C8x C    21.1235  -15.9321
            4   N5x N    23.1603  -15.9321
            5   N4x N    22.1093  -15.1594
BOND        5
            1     1   2 1
            2     1   3 2
            3     2   4 2
            4     3   5 1
            5     4   5 1


entry: C00482
name: --- - Sinapate - Sinapic acid - 3,5-Dimethoxy-4-hydroxycinnamic acid
formula: C11H12O5
kcf:
ATOM        16
            1   C8y C    25.3400  -18.4800
            2   C8x C    25.3400  -19.8800
            3   C8y C    26.5524  -20.5800
            4   C8y C    27.7649  -19.8800
            5   C8y C    27.7649  -18.4800
            6   C8x C    26.5524  -17.7800
            7   O2a O    28.9960  -17.7690
            8   C1a C    28.9960  -16.3690
            9   O1a O    28.9960  -20.5910
            10  O2a O    26.5524  -21.9798
            11  C1a C    25.3232  -22.6897
            12  C2b C    24.1276  -17.7800
            13  C2b C    22.9321  -18.4704
            14  C6a C    21.7447  -17.7849
            15  O6a O    20.5535  -18.4729
            16  O6a O    21.7445  -16.3802
BOND        16
            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    3  10 1
            11   10  11 1
            12    1  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 1
            16   14  16 2


entry: C00483
name: --- - Tyramine - 2-(p-Hydroxyphenyl)ethylamine
formula: C8H11NO
kcf:
ATOM        10
            1   C8y C    -0.2241    0.2862
            2   C8x C    -0.2103   -0.5345
            3   C8x C     0.4862    0.7207
            4   C1b C    -0.9483    0.6862
            5   C8x C     0.5172   -0.9414
            6   C8x C     1.2172    0.3172
            7   C1b C    -1.6552    0.2586
            8   C8y C     1.2345   -0.5241
            9   N1a N    -2.3759    0.6586
            10  O1a O     1.9552   -0.9241
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 1
            9     8  10 1
            10    6   8 1


entry: C00484
name: --- - Arylamide
formula: C7H6NOR
kcf:
ATOM        10
            1   C8y C    -0.2862    0.0034
            2   C8x C    -0.9966   -0.4103
            3   C8x C     0.4379   -0.4103
            4   N1b N    -0.2897    0.8276
            5   C8x C    -0.9966   -1.2448
            6   C8x C     0.4379   -1.2448
            7   C5a C     0.4241    1.2448
            8   C8x C    -0.2862   -1.6655
            9   O5a O     0.4241    2.0655
            10  R   R     1.1379    0.8345
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: C00486
name: --- - Bilirubin
formula: C33H36N4O6
kcf:
ATOM        43
            1   C8y C     6.5043   -7.9374
            2   C8y C     7.1767   -8.4236
            3   C1b C     5.7905   -8.3512
            4   N4x N     6.7526   -7.1443
            5   C8y C     7.8526   -7.9305
            6   C1b C     7.1802   -9.2477
            7   C8y C     5.0767   -7.9408
            8   C8y C     7.5940   -7.1305
            9   C1a C     8.6388   -8.1822
            10  C8y C     4.4078   -8.4270
            11  N4x N     4.8733   -7.1236
            12  C2b C     8.0078   -6.4098
            13  C8y C     3.7319   -7.9339
            14  C1b C     4.4078   -9.2512
            15  C8y C     3.9940   -7.1408
            16  C2y C     7.5871   -5.6891
            17  C1a C     2.9457   -8.1857
            18  C1b C     3.6974   -9.6650
            19  C2b C     3.5767   -6.4133
            20  C2y C     7.8388   -4.8995
            21  N1x N     6.7526   -5.6891
            22  C6a C     3.6974  -10.4891
            23  C2y C     3.9974   -5.6960
            24  C2y C     7.1664   -4.4201
            25  C2b C     8.6216   -4.6408
            26  C5x C     6.5078   -4.8995
            27  O6a O     2.9836  -10.9029
            28  O6a O     4.4112  -10.8995
            29  C2y C     3.7457   -4.9064
            30  N1x N     4.8284   -5.6960
            31  C1a C     7.1664   -3.5926
            32  C2a C     9.2388   -5.1926
            33  O5x O     6.0319   -4.2926
            34  C2y C     4.4147   -4.4236
            35  C1a C     2.9664   -4.6443
            36  C5x C     5.0802   -4.9064
            37  C2b C     4.4181   -3.5960
            38  O5x O     5.5353   -4.2650
            39  C2a C     5.1353   -3.1891
            40  C1b C     7.8964   -9.6571
            41  C6a C     7.8999  -10.4821
            42  O6a O     8.6161  -10.8916
            43  O6a O     7.1872  -10.8977
BOND        46
            1     2   5 1
            2     2   6 1
            3     3   7 1
            4     4   8 1
            5     5   9 1
            6     7  10 2
            7     7  11 1
            8     8  12 1
            9    10  13 1
            10   10  14 1
            11   11  15 1
            12   12  16 2
            13   13  17 1
            14   14  18 1
            15   15  19 1
            16   16  20 1
            17   16  21 1
            18   18  22 1
            19   19  23 2
            20   20  24 2
            21   20  25 1
            22   21  26 1
            23   22  27 1
            24   22  28 2
            25   23  29 1
            26   23  30 1
            27   24  31 1
            28   25  32 2
            29   26  33 2
            30   29  34 2
            31   29  35 1
            32   30  36 1
            33   34  37 1
            34   36  38 2
            35   37  39 2
            36    5   8 2
            37   13  15 2
            38   24  26 1
            39   34  36 1
            40    6  40 1
            41    1   2 2
            42   40  41 1
            43    1   3 1
            44   41  42 2
            45    1   4 1
            46   41  43 1


entry: C00487
name: --- - Carnitine - gamma-Trimethyl-hydroxybutyrobetaine - 3-Hydroxy-4-trimethylammoniobutanoate
formula: C7H16NO3
kcf:
ATOM        11
            1   C1b C     0.5379    0.5379
            2   N1d N     1.2276    0.0793 #+
            3   C1c C    -0.1966    0.1690
            4   C1a C     1.1759   -0.7414
            5   C1a C     1.9655    0.4483
            6   C1a C     2.0069   -0.1828
            7   C1b C    -0.9241    0.5414
            8   O1a O    -0.2034   -0.7276
            9   C6a C    -1.6069    0.0931
            10  O6a O    -2.3655    0.4621
            11  O6a O    -1.6138   -0.6793
BOND        10
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Either
            8     7   9 1
            9     9  10 1
            10    9  11 2


entry: C00488
name: --- - Formamide - Methanamide
formula: CH3NO
kcf:
ATOM        3
            1   C4a C    22.1200  -15.8397
            2   N1a N    23.3312  -16.5419
            3   O4a O    20.9088  -16.5419
BOND        2
            1     1   2 1
            2     1   3 2


entry: C00489
name: --- - Glutarate - Glutaric acid - Pentanedioic acid - 1,3-Propanedicarboxylic acid
formula: C5H8O4
kcf:
ATOM        9
            1   C6a C    19.6956  -15.8200
            2   C1b C    20.9110  -15.1190
            3   O6a O    19.6956  -17.4319
            4   O6a O    18.4866  -15.1190
            5   C1b C    22.1200  -15.8200
            6   C1b C    23.3290  -15.1190
            7   C6a C    24.5444  -15.8200
            8   O6a O    24.5444  -17.4319
            9   O6a O    25.7534  -15.1190
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 2


entry: C00490
name: --- - Itaconate - Itaconic acid - Methylenesuccinic acid
formula: C5H6O4
kcf:
ATOM        9
            1   C2c C    21.5303  -15.4829
            2   C1b C    21.5303  -16.8861
            3   C6a C    22.7403  -14.7877
            4   C2a C    20.3135  -14.7877
            5   C6a C    22.7403  -17.5878
            6   O6a O    23.9505  -15.4892
            7   O6a O    22.7340  -13.4544
            8   O6a O    22.7340  -19.1247
            9   O6a O    23.9505  -16.8797
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     5   9 2


entry: C00491
name: --- - L-Cystine - L-Dicysteine - L-alpha-Diamino-beta-dithiolactic acid
formula: C6H12N2O4S2
kcf:
ATOM        14
            1   C1c C    25.0113  -15.1902
            2   C1b C    23.7988  -15.8898
            3   C6a C    26.2238  -15.8898
            4   N1a N    25.0113  -13.7911
            5   S3a S    22.5862  -15.1902
            6   O6a O    27.4364  -15.1902
            7   O6a O    26.2238  -17.2889
            8   S3a S    21.3795  -15.8898
            9   C1b C    20.1612  -15.1902
            10  C1c C    18.9487  -15.8898
            11  C6a C    17.7362  -15.1902
            12  N1a N    18.9487  -17.2889
            13  O6a O    16.5179  -15.8898
            14  O6a O    17.7362  -13.7911
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 1 #Down
            12   11  13 1
            13   11  14 2


entry: C00492
name: --- - Raffinose - Melitose - Melitriose - Gossypose - 6G-alpha-D-galactosylsucrose
formula: C18H32O16
kcf:
ATOM        34
            1   C1z C     2.4793    1.3172
            2   O2a O     1.8966    0.7310
            3   O2x O     3.1483    1.8035
            4   C1y C     2.7345    0.5310
            5   C1b C     1.6931    1.5690
            6   C1y C     1.1759    0.3138
            7   C1y C     3.8172    1.3172
            8   C1y C     3.5621    0.5310
            9   O1a O     2.2517   -0.1379
            10  O1a O     1.0828    1.0172
            11  O2x O     0.4552    0.7241
            12  C1y C     1.1759   -0.5138
            13  C1b C     4.6034    1.5690
            14  O1a O     4.0448   -0.1379
            15  C1y C    -0.2621    0.3138
            16  C1y C     0.4552   -0.9310
            17  O1a O     1.8966   -0.9310
            18  O1a O     5.2138    1.0172
            19  C1b C    -0.9793    0.7276
            20  C1y C    -0.2621   -0.5138
            21  O1a O     0.4552   -1.7586
            22  O2a O    -1.6965    0.3103
            23  O1a O    -0.9793   -0.9276
            24  C1y C    -2.4138   -0.1069
            25  O2x O    -3.1379    0.3034
            26  C1y C    -2.4138   -0.9345
            27  C1y C    -3.8552   -0.1069
            28  C1y C    -3.1379   -1.3517
            29  O1a O    -1.6965   -1.3517
            30  C1y C    -3.8552   -0.9345
            31  C1b C    -4.5586    0.3034
            32  O1a O    -3.1379   -2.1793
            33  O1a O    -4.5586   -1.3517
            34  O1a O    -5.1966   -0.2310
BOND        36
            1     1   2 1
            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
            30   27  31 1 #Up
            31   28  32 1 #Up
            32   30  33 1 #Up
            33   31  34 1
            34    7   8 1
            35   16  20 1
            36   28  30 1


entry: C00493
name: --- - Shikimate - Shikimic acid - 3,4,5-Trihydroxy-1-cyclohexenecarboxylic acid
formula: C7H10O5
kcf:
ATOM        12
            1   C2y C    22.1200  -15.1127
            2   C1x C    23.3375  -15.8112
            3   C2x C    20.9090  -15.8112
            4   C6a C    22.1137  -13.7223
            5   C1y C    23.3375  -17.2208
            6   C1y C    20.9090  -17.2208
            7   O6a O    23.3182  -13.0238
            8   O6a O    20.9025  -13.0301
            9   C1y C    22.1200  -17.9322
            10  O1a O    24.5485  -17.9128
            11  O1a O    19.6978  -17.9128
            12  O1a O    22.1137  -19.3290
BOND        12
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Down
            11    9  12 1 #Down
            12    6   9 1


entry: C00494
name: --- - Sisomicin - Antibiotic 6640 - Dehydrogentamicin Cla - Rickamicin
formula: C19H37N5O7
kcf:
ATOM        31
            1   C1y C    24.5412  -19.3648
            2   C1y C    25.7992  -20.0637
            3   C1y C    24.5412  -17.9670
            4   O2a O    23.3530  -20.0637
            5   C1x C    26.9874  -19.3648
            6   N1a N    25.7293  -21.4615
            7   C1y C    25.7992  -17.2681
            8   O1a O    23.3530  -17.2681
            9   C1y C    22.1649  -20.7626
            10  C1y C    26.9874  -17.9670
            11  O2a O    25.7992  -15.8702
            12  C1y C    22.1649  -22.1604
            13  O2x O    20.9069  -20.0637
            14  N1a N    28.3153  -17.6175
            15  C1y C    27.0572  -15.1713
            16  C1y C    20.9069  -22.8593
            17  O1a O    23.3530  -22.8593
            18  C1x C    19.7187  -20.7626
            19  O2x O    28.2454  -15.8702
            20  C1y C    27.0572  -13.7735
            21  C1z C    19.7187  -22.1604
            22  N1b N    20.9767  -24.2571
            23  C2y C    29.4335  -15.1713
            24  C1x C    28.2454  -13.0746
            25  N1a N    25.7992  -13.0746
            26  C1a C    19.9284  -25.2356
            27  C2x C    29.4335  -13.7735
            28  C1b C    30.6916  -15.8702
            29  N1a N    30.6916  -17.2681
            30  C1a C    18.5071  -22.8535
            31  O1a O    18.5063  -21.4604
BOND        33
            1    18  21 1
            2    24  27 1
            3     1   2 1
            4     1   3 1
            5     1   4 1 #Down
            6     2   5 1
            7     2   6 1 #Up
            8     3   7 1
            9     3   8 1 #Up
            10    9   4 1 #Down
            11    5  10 1
            12    7  11 1 #Down
            13    9  12 1
            14    9  13 1
            15   10  14 1 #Up
            16   15  11 1 #Down
            17   12  16 1
            18   12  17 1 #Down
            19   13  18 1
            20   15  19 1
            21   15  20 1
            22   16  21 1
            23   16  22 1 #Up
            24   19  23 1
            25   20  24 1
            26   20  25 1 #Down
            27   22  26 1
            28   23  27 2
            29   23  28 1
            30   28  29 1
            31    7  10 1
            32   21  30 1 #Down
            33   21  31 1 #Up


entry: C00495
name: --- - Sulochrin
formula: C17H16O7
kcf:
ATOM        24
            1   C8y C    20.7152  -16.2144
            2   C8y C    20.0164  -15.0226
            3   C8y C    19.9971  -17.4045
            4   C5a C    22.1443  -16.2161
            5   C8x C    18.5627  -15.0244
            6   C7a C    20.5157  -13.9149
            7   C8x C    18.5646  -17.4045
            8   O2a O    20.7064  -18.5750
            9   C8y C    23.5594  -16.2144
            10  O5a O    22.1025  -17.5762
            11  C8y C    17.8378  -16.2161
            12  O7a O    21.8154  -13.9166
            13  O7a O    19.8064  -12.8842
            14  C1a C    19.8571  -19.7545
            15  C8y C    24.2756  -17.4009
            16  C8y C    24.2756  -15.0244
            17  O1a O    16.4281  -16.2266
            18  C8x C    25.7274  -17.4009
            19  O1a O    23.5594  -18.5662
            20  C8x C    25.7274  -15.0244
            21  O1a O    23.6294  -14.2649
            22  C8y C    26.4403  -16.2161
            23  C1a C    27.6699  -16.2161
            24  C1a C    22.6803  -12.5969
BOND        25
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    6  12 1
            12    6  13 2
            13    8  14 1
            14    9  15 2
            15    9  16 1
            16   11  17 1
            17   15  18 1
            18   15  19 1
            19   16  20 2
            20   16  21 1
            21   18  22 2
            22   22  23 1
            23    7  11 2
            24   20  22 1
            25   12  24 1


entry: C00497
name: --- - (R)-Malate - D-Malate - D-Malic acid
formula: C4H6O5
kcf:
ATOM        9
            1   C1c C    25.0913  -18.6183
            2   C1b C    26.2922  -19.3110
            3   C6a C    23.8970  -19.3110
            4   C6a C    27.4865  -18.6183
            5   O6a O    22.7026  -18.6121
            6   O6a O    23.9032  -20.8279
            7   O6a O    28.6809  -19.3110
            8   O6a O    27.4802  -17.2335
            9   O1a O    25.0895  -17.2203
BOND        8
            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     4   8 2
            8     1   9 1 #Down


entry: C00498
name: --- - ADP-glucose - Adenosine diphosphoglucose
formula: C16H25N5O15P2
kcf:
ATOM        38
            1   N4y N    30.2991  -15.1147
            2   C8y C    28.9983  -14.6854
            3   C1y C    29.4277  -17.4131
            4   C8x C    31.1009  -13.9971
            5   C8y C    28.9983  -13.3152
            6   N5x N    27.7924  -15.3737
            7   O2x O    28.2912  -16.5922
            8   C1y C    29.0109  -18.7011
            9   N5x N    30.3053  -12.9048
            10  C8y C    27.8050  -12.6080
            11  C8x C    26.5927  -14.5654
            12  C1y C    27.1799  -17.3940
            13  C1y C    27.6157  -18.7011
            14  O1a O    29.8256  -19.8061
            15  N5x N    26.5991  -13.2963
            16  N1a N    27.8114  -11.2379
            17  C1b C    25.8729  -16.9899
            18  O1a O    26.8263  -19.8185
            19  O2b O    24.5029  -16.9899
            20  P1b P    23.1263  -16.9899
            21  O2c O    21.7563  -16.9899
            22  O1c O    23.1263  -18.4301
            23  O3b O    23.1263  -15.5435
            24  P1b P    20.3797  -16.9899
            25  O2b O    19.0033  -16.9899
            26  O1c O    20.3797  -18.4301
            27  O3b O    20.3797  -15.5435
            28  C1y C    17.8100  -17.6782
            29  O2x O    16.6103  -16.9899
            30  C1y C    17.8100  -19.0484
            31  C1y C    15.4232  -17.6782
            32  C1y C    16.6103  -19.7365
            33  O1a O    19.0033  -19.7365
            34  C1y C    15.4232  -19.0484
            35  C1b C    14.2426  -16.9899
            36  O1a O    16.6103  -21.1067
            37  O1a O    14.2426  -19.7365
            38  O1a O    13.1945  -17.8802
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 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   28  25 1 #Down
            28   28  29 1
            29   28  30 1
            30   29  31 1
            31   30  32 1
            32   30  33 1 #Down
            33   31  34 1
            34   31  35 1 #Up
            35   32  36 1 #Up
            36   34  37 1 #Down
            37   35  38 1
            38    5   9 1
            39   11  15 1
            40   12  13 1
            41   32  34 1


entry: C00499
name: --- - Allantoate - Allantoic acid
formula: C4H8N4O4
kcf:
ATOM        12
            1   C1c C    26.9671  -25.7731
            2   N1b N    25.3903  -26.4757
            3   N1b N    28.4732  -26.4757
            4   C6a C    26.9671  -24.3548
            5   C5a C    24.3728  -25.7731
            6   C5a C    29.5614  -25.7731
            7   O6a O    28.1903  -23.6455
            8   O6a O    25.7439  -23.6455
            9   N1a N    23.1496  -26.4757
            10  O5a O    24.3728  -24.5669
            11  N1a N    30.7846  -26.4757
            12  O5a O    29.5614  -24.5669
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 2


entry: C00500
name: --- - Biliverdin - Biliverdin IXalpha
formula: C33H34N4O6
kcf:
ATOM        43
            1   C8y C     7.4626   -6.8540
            2   C8y C     8.1350   -7.3402
            3   C2b C     6.7488   -7.2678
            4   N4x N     7.7109   -6.0609
            5   C8y C     8.8109   -6.8471
            6   C1b C     8.1385   -8.1643
            7   C2y C     6.0350   -6.8574
            8   C8y C     8.5523   -6.0471
            9   C1a C     9.5971   -7.0988
            10  C2y C     5.3661   -7.3436
            11  N2x N     5.8316   -6.0402
            12  C2b C     8.9661   -5.3264
            13  C2y C     4.6902   -6.8505
            14  C1b C     5.3661   -8.1678
            15  C2y C     4.9523   -6.0574
            16  C2y C     8.5454   -4.6057
            17  C1a C     3.9040   -7.1023
            18  C1b C     4.6557   -8.5816
            19  C2b C     4.5350   -5.3299
            20  C2y C     8.7971   -3.8161
            21  N1x N     7.7109   -4.6057
            22  C6a C     4.6557   -9.4057
            23  C2y C     4.9557   -4.6126
            24  C2y C     8.1247   -3.3367
            25  C2b C     9.5799   -3.5574
            26  C5x C     7.4661   -3.8161
            27  O6a O     3.9419   -9.8195
            28  O6a O     5.3695   -9.8161
            29  C2y C     4.7040   -3.8230
            30  N1x N     5.7867   -4.6126
            31  C1a C     8.1247   -2.5092
            32  C2a C    10.1971   -4.1092
            33  O5x O     6.9902   -3.2092
            34  C2y C     5.3730   -3.3402
            35  C1a C     3.9247   -3.5609
            36  C5x C     6.0385   -3.8230
            37  C2b C     5.3764   -2.5126
            38  O5x O     6.4936   -3.1816
            39  C2a C     6.0936   -2.1057
            40  C1b C     8.8548   -8.5738
            41  C6a C     8.8583   -9.3988
            42  O6a O     9.5745   -9.8082
            43  O6a O     8.1455   -9.8143
BOND        46
            1     2   5 1
            2     2   6 1
            3     3   7 2
            4     4   8 1
            5     5   9 1
            6     7  10 1
            7     7  11 1
            8     8  12 1
            9    10  13 2
            10   10  14 1
            11   11  15 2
            12   12  16 2
            13   13  17 1
            14   14  18 1
            15   15  19 1
            16   16  20 1
            17   16  21 1
            18   18  22 1
            19   19  23 2
            20   20  24 2
            21   20  25 1
            22   21  26 1
            23   22  27 1
            24   22  28 2
            25   23  29 1
            26   23  30 1
            27   24  31 1
            28   25  32 2
            29   26  33 2
            30   29  34 2
            31   29  35 1
            32   30  36 1
            33   34  37 1
            34   36  38 2
            35   37  39 2
            36    5   8 2
            37   13  15 1
            38   24  26 1
            39   34  36 1
            40    6  40 1
            41    1   2 2
            42   40  41 1
            43    1   3 1
            44   41  42 2
            45    1   4 1
            46   41  43 1


entry: C00501
name: --- - CDP-glucose - CDP-D-Glucose
formula: C15H25N3O16P2
kcf:
ATOM        36
            1   C1y C    29.1927  -17.5529
            2   N4y N    30.0613  -15.2615
            3   O2x O    28.0596  -16.7345
            4   C1y C    28.7772  -18.8369
            5   C8y C    28.8654  -14.5629
            6   C8x C    31.2636  -14.5881
            7   C1y C    26.9579  -17.5339
            8   C1y C    27.3924  -18.8369
            9   O1a O    29.5892  -19.9386
            10  N5x N    28.8716  -13.1905
            11  O5x O    27.6755  -15.2427
            12  C8x C    31.2636  -13.1969
            13  C1b C    25.6487  -17.1312
            14  O1a O    26.6054  -19.9512
            15  C8y C    30.0677  -12.4981
            16  O2b O    24.2827  -17.1312
            17  N1a N    30.0677  -11.1320
            18  P1b P    22.9104  -17.1312
            19  O2c O    21.5444  -17.1312
            20  O1c O    22.9104  -18.5670
            21  O3b O    22.9104  -15.6888
            22  P1b P    20.1658  -17.1312
            23  O2b O    18.7999  -17.1248
            24  O1c O    20.1596  -18.5670
            25  O3b O    20.1658  -15.6888
            26  C1y C    17.6101  -17.8046
            27  O2x O    16.4142  -17.1248
            28  C1y C    17.6101  -19.1707
            29  C1y C    15.2307  -17.8110
            30  C1y C    16.4142  -19.8631
            31  O1a O    18.7999  -19.8631
            32  C1y C    15.2307  -19.1769
            33  C1b C    14.0598  -17.1248
            34  O1a O    16.4142  -21.2291
            35  O1a O    14.0598  -19.8631
            36  O1a O    13.0085  -18.0062
BOND        38
            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   28  30 1
            30   28  31 1 #Down
            31   29  32 1
            32   29  33 1 #Up
            33   30  34 1 #Up
            34   32  35 1 #Down
            35   33  36 1
            36    7   8 1
            37   12  15 1
            38   30  32 1


entry: C00502
name: --- - D-Xylonate
formula: C5H10O6
kcf:
ATOM        11
            1   C1c C    22.2439  -16.1979
            2   C1c C    22.2362  -17.6533
            3   C1c C    22.2478  -14.7385
            4   O1a O    23.2880  -16.1901
            5   C6a C    22.2322  -19.1125
            6   O1a O    20.8197  -17.6455
            7   C1b C    22.2517  -13.2793
            8   O1a O    20.7963  -14.7347
            9   O6a O    20.9670  -19.8384
            10  O6a O    23.4936  -19.8461
            11  O1a O    21.2659  -12.4837
BOND        10
            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


entry: C00503
name: --- - Erythritol - Erythrol - Phycitol - Phycite - Erythrite
formula: C4H10O4
kcf:
ATOM        8
            1   C1c C    21.3598  -15.4734
            2   C1c C    21.3598  -16.8731
            3   C1b C    22.5661  -14.7640
            4   O1a O    20.3666  -14.4802
            5   C1b C    22.5661  -17.5760
            6   O1a O    20.3602  -17.8663
            7   O1a O    23.9141  -15.1186
            8   O1a O    23.9141  -17.2085
BOND        7
            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     5   8 1


entry: C00504
name: --- - Folate - Pteroylglutamic acid - Folic acid
formula: C19H19N7O6
kcf:
ATOM        32
            1   C8y C    15.5904  -18.4449
            2   C8y C    15.5904  -17.0418
            3   N5x N    16.8180  -19.1464
            4   N5x N    14.3803  -19.1522
            5   N5x N    16.8123  -16.3228
            6   C8y C    14.3803  -16.3461
            7   C8x C    18.0458  -18.4507
            8   C8y C    13.1702  -18.4449
            9   C8y C    18.0341  -17.0301
            10  N4x N    13.1702  -17.0418
            11  O5x O    14.3745  -14.9549
            12  N1a N    11.9659  -19.1347
            13  C1b C    19.2325  -16.3286
            14  N1b N    20.4427  -17.0242
            15  C8y C    21.6528  -16.3228
            16  C8x C    22.8570  -17.0184
            17  C8x C    21.6411  -14.9198
            18  C8x C    24.0672  -16.3111
            19  C8x C    22.8453  -14.2182
            20  C8y C    24.0614  -14.9138
            21  C5a C    25.2715  -14.2123
            22  N1b N    26.4817  -14.9081
            23  O5a O    25.2656  -12.8152
            24  C1c C    27.6916  -14.2065
            25  C1b C    28.9077  -14.9021
            26  C6a C    27.6916  -12.8092
            27  C1b C    30.1179  -14.2006
            28  O6a O    28.8960  -12.1077
            29  O6a O    26.4757  -12.1136
            30  C6a C    31.3280  -14.8964
            31  O6a O    32.5381  -14.1948
            32  O6a O    31.3338  -16.2935
BOND        34
            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 1
            10    6  11 2
            11    8  12 1
            12    9  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 2
            16   15  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   20  21 1
            21   21  22 1
            22   21  23 2
            23   22  24 1
            24   24  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   26  28 1
            28   26  29 2
            29   27  30 1
            30   30  31 1
            31   30  32 2
            32    7   9 1
            33    8  10 1
            34   19  20 1


entry: C00505
name: --- - Gentamicin
formula: C21H43N5O7
kcf:
ATOM        33
            1   C1y C    22.8089  -14.7257
            2   C1y C    20.7662  -15.3093
            3   O2a O    23.0894  -15.7728
            4   C1y C    24.0163  -15.1263
            5   C1y C    20.0282  -14.3252
            6   O1a O    19.9823  -16.0705
            7   C1y C    23.3754  -16.8200
            8   C1x C    22.9921  -14.0505
            9   N1a N    24.9547  -14.5712
            10  O2a O    19.0782  -14.8631
            11  C1y C    21.2526  -14.6685
            12  C1y C    24.1136  -17.7984
            13  O2x O    24.8175  -16.8143
            14  C1y C    18.7979  -13.8159
            15  N1a N    21.7161  -13.2381
            16  C1y C    26.1506  -17.2206
            17  O1a O    23.3297  -18.5766
            18  C1x C    26.3738  -16.2764
            19  O2x O    18.3345  -12.4311
            20  C1y C    17.5905  -13.4040
            21  C1z C    27.3580  -17.6325
            22  N1b N    25.8702  -18.4790
            23  C1y C    16.0399  -13.3583
            24  C1x C    15.5535  -13.9818
            25  N1a N    17.3045  -14.5939
            26  C1a C    28.3022  -17.0776
            27  O1a O    27.9015  -18.5766
            28  C1a C    26.9231  -19.5946
            29  C1x C    14.8154  -13.0035
            30  C1c C    16.2403  -11.7454
            31  N1b N    17.3046  -11.4707
            32  C1a C    15.4734  -10.9786
            33  C1a C    17.8480  -10.2005
BOND        35
            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     4   9 1
            9     5  10 1
            10    5  11 1
            11    7  12 1
            12    7  13 1
            13   10  14 1
            14   11  15 1
            15   12  16 1
            16   12  17 1
            17   13  18 1
            18   14  19 1
            19   14  20 1
            20   16  21 1
            21   16  22 1
            22   19  23 1
            23   20  24 1
            24   20  25 1
            25   21  26 1
            26   21  27 1
            27   22  28 1
            28   23  29 1
            29   23  30 1
            30   30  31 1
            31   30  32 1
            32   31  33 1
            33    8  11 1
            34   18  21 1
            35   24  29 1


entry: C00506
name: --- - L-Cysteate - L-Cysteic acid - 3-Sulfoalanine - 2-Amino-3-sulfopropionic acid
formula: C3H7NO5S
kcf:
ATOM        10
            1   S4a S     1.0586   -0.0345
            2   C1b C     0.3517    0.3966
            3   O1d O     1.7897    0.3552
            4   O3c O     1.0345   -0.8655
            5   O3c O     0.4586   -0.6069
            6   C1c C    -0.3621   -0.0138
            7   C6a C    -1.0828    0.3966
            8   N1a N    -0.3621   -0.8448
            9   O6a O    -1.8000   -0.0138
            10  O6a O    -1.0828    1.2276
BOND        9
            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     6   8 1 #Down
            8     7   9 1
            9     7  10 2


entry: C00507
name: --- - L-Rhamnose - 6-Deoxy-L-mannose - L-Mannomethylose
formula: C6H12O5
kcf:
ATOM        11
            1   C1y C     0.0034   -0.6793
            2   C1y C    -0.7241   -0.2586
            3   C1y C     0.7207   -0.2586
            4   O1a O     0.0034   -1.5103
            5   C1y C    -0.7241    0.5655
            6   O1a O    -1.4345   -0.6793
            7   C1y C     0.7207    0.5655
            8   O1a O     1.4379   -0.6793
            9   O2x O     0.0034    0.9759
            10  C1a C    -1.4379    0.9793
            11  O1a O     1.4379    0.9759
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     5   9 1
            9     5  10 1 #Down
            10    7  11 1 #Either
            11    7   9 1


entry: C00508
name: --- - L-Ribulose - L-erythro-Pentulose - L-Arabinoketose - L-Arabinulose - L-Riboketose
formula: C5H10O5
kcf:
ATOM        10
            1   C1z C     0.2000    0.3379
            2   C1y C    -0.0448   -0.4345
            3   O2x O    -0.4828    0.8310
            4   C1b C     0.7862    0.9276
            5   O1a O     0.9621    0.0586
            6   C1y C    -0.8828   -0.4345
            7   O1a O     0.4379   -1.1069
            8   C1x C    -1.1483    0.3517
            9   O1a O     1.5379    0.5793
            10  O1a O    -1.3655   -1.1103
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Either
            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 #Up
            10    6   8 1


entry: C00509
name: --- - Naringenin - 4',5,7-Trihydroxyflavanone
formula: C15H12O5
kcf:
ATOM        20
            1   C8y C     5.3109   -2.8454
            2   C8y C     5.3143   -2.0143
            3   C5x C     6.0281   -3.2592
            4   C8y C     4.5971   -3.2592
            5   O2x O     6.0350   -1.6040
            6   C8x C     4.5971   -1.6005
            7   C1x C     6.7454   -2.8523
            8   O5x O     6.0247   -4.0902
            9   C8x C     3.8764   -2.8454
            10  O1a O     4.6005   -4.0868
            11  C1y C     6.7488   -2.0212
            12  C8y C     3.8764   -2.0143
            13  C8y C     7.4695   -1.6074
            14  O1a O     3.1592   -1.6005
            15  C8x C     8.1833   -2.0316
            16  C8x C     7.4695   -0.7798
            17  C8x C     8.9040   -1.6178
            18  C8x C     8.1902   -0.3730
            19  C8y C     8.9074   -0.7867
            20  O1a O     9.6281   -0.3764
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 #Down
            13   12  14 1
            14   13  15 2
            15   13  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   19  20 1
            20    7  11 1
            21    9  12 2
            22   18  19 1


entry: C00510
name: --- - Oleoyl-CoA
formula: C39H68N7O17P3S
kcf:
ATOM        67
            1   N4y N    -0.4414    2.2690
            2   C1y C    -0.7448    0.9966
            3   C8y C    -1.7207    2.2690
            4   C8x C    -0.4379    3.0103
            5   O2x O    -1.3517    1.4345
            6   C1y C    -0.9655    0.3103
            7   C8y C    -1.7207    3.0103
            8   N5x N    -2.3655    1.8966
            9   N5x N    -1.0793    3.3828
            10  C1y C    -1.9483    1.0069
            11  C1y C    -1.7138    0.3103
            12  O1a O    -0.5345   -0.2828
            13  C8y C    -2.3655    3.3759
            14  C8x C    -3.0000    2.2690
            15  C1b C    -2.6345    1.2241
            16  O2b O    -2.0897   -0.2172
            17  N5x N    -3.0000    3.0103
            18  N1a N    -2.3655    4.1103
            19  O2b O    -3.6345    0.7517
            20  P1b P    -2.8690   -0.2103
            21  P1b P    -4.8035    0.7379
            22  O1c O    -2.8759    0.5069
            23  O1c O    -3.5862   -0.2276
            24  O3b O    -2.8759   -0.9483
            25  O2c O    -4.8035   -0.8138
            26  O1c O    -4.7966    1.4793
            27  O3b O    -5.5414    0.7483
            28  P1b P    -4.8000   -2.3069
            29  O2b O    -4.0379   -2.2931
            30  O1c O    -4.8138   -3.1759
            31  O3b O    -5.5345   -2.2931
            32  C1b C    -3.4034   -1.9276
            33  C1d C    -2.7690   -2.2931
            34  C1c C    -2.1345   -1.9276
            35  C1a C    -2.7621   -2.9483
            36  C1a C    -2.7931   -1.4828
            37  C5a C    -1.5000   -2.2931
            38  O1a O    -2.1345   -1.1931
            39  N1b N    -0.8690   -1.9276
            40  O5a O    -1.5000   -3.0276
            41  C1b C    -0.2310   -2.2931
            42  C1b C     0.4000   -1.9276
            43  C5a C     1.0379   -2.2931
            44  N1b N     1.6690   -1.9276
            45  O5a O     1.0379   -3.0241
            46  C1b C     2.3034   -2.2931
            47  C1b C     2.9379   -1.9276
            48  S2a S     3.5724   -2.2931
            49  C5a C     4.2034   -1.9241
            50  C1b C     4.8414   -2.2828
            51  O5a O     4.2103   -1.2241
            52  C1b C     5.4724   -1.9069
            53  C1b C     6.1103   -2.2655
            54  C1b C     6.7345   -1.8862
            55  C1b C     6.7172   -1.1552
            56  C1b C     6.0690   -0.8069
            57  C1b C     6.0517   -0.0759
            58  C2b C     5.2724   -0.0069
            59  C2b C     4.9103    0.6000
            60  C1b C     5.2655    1.2379
            61  C1b C     4.6310    1.6069
            62  C1b C     4.6310    2.3379
            63  C1b C     4.0000    2.7069
            64  C1b C     4.0000    3.4379
            65  C1b C     3.3655    3.8069
            66  C1b C     3.3690    4.5379
            67  C1a C     2.7345    4.9069
BOND        69
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   53  54 1
            54   54  55 1
            55   55  56 1
            56   56  57 1
            57   57  58 1
            58   58  59 2
            59   59  60 1
            60   60  61 1
            61   61  62 1
            62   62  63 1
            63   63  64 1
            64   64  65 1
            65   65  66 1
            66   66  67 1
            67    7   9 1
            68   10  11 1
            69   14  17 1


entry: C00511
name: --- - Propenoate - Acrylic acid - Acrylate - 2-Propenoic acid - Vinylformic acid
formula: C3H4O2
kcf:
ATOM        5
            1   C6a C     0.2621    0.0000
            2   C2b C    -0.3897    0.3759
            3   O6a O     0.2586   -0.7517
            4   O6a O     0.9103    0.3759
            5   C2a C    -1.0379    0.0000
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2


entry: C00512
name: --- - S-Benzoate coenzyme A - Benzoyl-CoA
formula: C28H40N7O17P3S
kcf:
ATOM        56
            1   N4y N     0.4862    2.8862
            2   C1y C     0.1759    1.5828
            3   C8y C    -0.8241    2.8862
            4   C8x C     0.4862    3.6448
            5   O2x O    -0.4448    2.0310
            6   C1y C    -0.0517    0.8793
            7   C8y C    -0.8241    3.6448
            8   N5x N    -1.4828    2.5035
            9   N5x N    -0.1690    4.0276
            10  C1y C    -1.0552    1.5966
            11  C1y C    -0.8172    0.8793
            12  O1a O     0.3897    0.2724
            13  C8y C    -1.4828    4.0207
            14  C8x C    -2.1310    2.8862
            15  C1b C    -1.7586    1.8172
            16  O2b O    -1.2034    0.3414
            17  N5x N    -2.1310    3.6448
            18  N1a N    -1.4862    4.7690
            19  O2b O    -2.7828    1.3310
            20  P1b P    -2.0000    0.3483
            21  P1b P    -3.9793    1.3172
            22  O1c O    -1.9414    1.0586
            23  O1c O    -2.7345    0.3276
            24  O3b O    -2.0069   -0.4069
            25  O2c O    -3.9828   -0.2690
            26  O1c O    -3.9759    2.0759
            27  O3b O    -4.7345    1.3310
            28  P1b P    -3.9759   -1.8000
            29  O2b O    -3.1966   -1.7828
            30  O1c O    -3.9897   -2.6862
            31  O3b O    -4.7310   -1.7862
            32  C1b C    -2.5483   -1.4103
            33  C1d C    -1.9000   -1.7862
            34  C1c C    -1.2483   -1.4103
            35  C1a C    -1.9069   -2.4517
            36  C1a C    -1.9138   -1.0103
            37  C5a C    -0.6000   -1.7862
            38  O1a O    -1.2483   -0.6586
            39  N1b N     0.0483   -1.4103
            40  O5a O    -0.6000   -2.5345
            41  C1b C     0.7000   -1.7862
            42  C1b C     1.3483   -1.4103
            43  C5a C     1.9966   -1.7862
            44  N1b N     2.6483   -1.4103
            45  O5a O     1.9966   -2.5345
            46  C1b C     3.2966   -1.7862
            47  C1b C     3.9448   -1.4103
            48  S2a S     4.5931   -1.7862
            49  C5a C     5.2414   -1.4069
            50  C8y C     5.8931   -1.7793
            51  O5a O     5.2414   -0.6586
            52  C8x C     5.8931   -2.5379
            53  C8x C     6.5414   -1.3966
            54  C8x C     6.5414   -2.9138
            55  C8x C     7.2000   -1.7793
            56  C8x C     7.2000   -2.5379
BOND        59
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   50  53 2
            53   52  54 2
            54   53  55 1
            55   54  56 1
            56    7   9 1
            57   10  11 1
            58   14  17 1
            59   55  56 2


entry: C00513
name: --- - CDP-glycerol
formula: C12H21N3O13P2
kcf:
ATOM        30
            1   C1y C    28.2240  -18.2058
            2   N4y N    29.0859  -15.9319
            3   O2x O    27.0995  -17.3937
            4   C1y C    27.8117  -19.4801
            5   C8y C    27.8990  -15.2384
            6   C8x C    30.2790  -15.2634
            7   C1y C    26.0001  -18.1870
            8   C1y C    26.4310  -19.4801
            9   O1a O    28.6174  -20.5734
            10  N5x N    27.9053  -13.8766
            11  O5x O    26.7184  -15.9130
            12  C8x C    30.2790  -13.8828
            13  C1b C    24.7070  -17.7871
            14  O1a O    25.6564  -20.5859
            15  C8y C    29.0923  -13.1895
            16  O2b O    23.3513  -17.7871
            17  N1a N    29.0923  -11.8339
            18  P1b P    21.9896  -17.7871
            19  O2c O    20.6340  -17.7871
            20  O1c O    21.9896  -19.1427
            21  O3b O    21.9896  -16.3554
            22  P1b P    19.2658  -17.7871
            23  O2b O    17.9102  -17.7871
            24  O1c O    19.2597  -19.1427
            25  O3b O    19.2658  -16.3554
            26  C1b C    16.3673  -18.5618
            27  C1c C    15.2304  -18.0246
            28  C1b C    15.2304  -16.6690
            29  O1a O    14.0186  -18.4306
            30  O1a O    14.1997  -15.9005
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 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   23  26 1
            26   26  27 1
            27   27  28 1
            28   27  29 1
            29   28  30 1
            30    7   8 1
            31   12  15 1


entry: C00514
name: --- - D-Mannonate
formula: C6H12O7
kcf:
ATOM        13
            1   C1c C    22.1402  -15.4403
            2   C1c C    22.1402  -16.8436
            3   C1c C    22.1402  -14.0434
            4   O1a O    20.7432  -15.4403
            5   C1c C    22.1402  -18.2405
            6   O1a O    23.5434  -16.8436
            7   C6a C    22.1402  -12.6399
            8   O1a O    20.7432  -14.0434
            9   C1b C    22.1402  -19.6438
            10  O1a O    23.5434  -18.2405
            11  O6a O    20.9299  -11.9447
            12  O6a O    23.3568  -11.9447
            13  O1a O    20.9299  -20.3453
BOND        12
            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


entry: C00515
name: --- - D-Ornithine
formula: C5H12N2O2
kcf:
ATOM        9
            1   C1c C    20.3497  -16.8363
            2   C6a C    20.3497  -15.4393
            3   C1b C    21.5600  -17.5380
            4   N1a N    19.1331  -17.5380
            5   O6a O    21.5600  -14.7441
            6   O6a O    19.1331  -14.7441
            7   C1b C    22.7703  -16.8363
            8   C1b C    23.9869  -17.5380
            9   N1a N    25.1972  -16.8363
BOND        8
            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     7   8 1
            8     8   9 1


entry: C00517
name: --- - Hexadecanal - Palmitaldehyde - 16-Hexadecanal
formula: C16H32O
kcf:
ATOM        17
            1   C1b C    22.1200  -16.4981
            2   C1b C    20.9106  -15.7969
            3   C1b C    23.3294  -15.7969
            4   C1b C    19.6949  -16.4981
            5   C1b C    24.5451  -16.4981
            6   C1b C    18.4856  -15.7969
            7   C1b C    25.7544  -15.7969
            8   C1b C    17.2762  -16.4981
            9   C1b C    26.9638  -16.4981
            10  C1b C    16.0605  -15.7969
            11  C1b C    28.1795  -15.7969
            12  C1b C    14.8512  -16.4981
            13  C1b C    29.3888  -16.4981
            14  C1b C    13.6355  -15.7969
            15  C4a C    30.6045  -15.7969
            16  C1a C    12.4261  -16.4981
            17  O4a O    31.8139  -16.4981
BOND        16
            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     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   15  17 2


entry: C00518
formula: (C14H21NO12)n
name:
--- 
- Hyaluronate
- Hyaluronic acid
- "[beta-N-Acetyl-D-glucosaminyl(1,4)beta-D-glucuronosyl(1,3)]n"

kcf:
ATOM        29
            1   C1y C    -0.6793   -0.0103
            2   C1y C    -0.6793   -0.8379
            3   O2a O     0.0310    0.4034
            4   O2x O    -1.4000    0.4000
            5   C1y C    -1.4000   -1.2586
            6   N1b N     0.0310   -1.2483
            7   C1y C     0.7414    0.8103
            8   C1y C    -2.1069   -0.0103
            9   C1y C    -2.1069   -0.8379
            10  O1a O    -1.4034   -2.0759
            11  C5a C     0.0345   -2.0655
            12  C1y C     0.7414    1.6379
            13  C1y C     1.4517    0.3931
            14  C1b C    -2.8207    0.4000
            15  O1a O    -2.8207   -1.2448
            16  Z   *    -3.9448   -3.3310
            17  C1a C    -0.6241   -2.7103
            18  O5a O     0.7448   -2.4724
            19  O2x O     1.4517    2.0517
            20  C6a C     0.0345    2.0517
            21  C1y C     2.1724    0.8103
            22  O1a O     1.4517   -0.4276
            23  O1a O    -2.8207    1.2241
            24  C1y C     2.1724    1.6379
            25  O6a O     0.0345    2.8724
            26  O6a O    -0.6793    1.6379
            27  O1a O     2.8897    0.4034
            28  O1a O     2.8793    2.0517
            29  Z   *     4.6207    1.5310
BOND        30
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     7   3 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Up
            14    9  15 1 #Down
            15   10  16 1
            16   11  17 1
            17   11  18 2
            18   12  19 1
            19   12  20 1 #Up
            20   13  21 1
            21   13  22 1 #Up
            22   14  23 1
            23   19  24 1
            24   20  25 1
            25   20  26 2
            26   21  27 1 #Down
            27   24  28 1 #Up
            28   28  29 1
            29    8   9 1
            30   21  24 1


entry: C00519
name: --- - Hypotaurine - 2-Aminoethanesulfinic acid
formula: C2H7NO2S
kcf:
ATOM        6
            1   C1b C    22.1305  -17.2455
            2   S4a S    23.3402  -16.5441
            3   C1b C    20.9208  -16.5507
            4   O1d O    24.5628  -17.2327
            5   O3c O    23.3208  -15.0015
            6   N1a N    19.7047  -17.2455
BOND        5
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1


entry: C00521
name: --- - (-)-Limonene - (-)-(S)-Limonene - (-)-(4S)-Limonene
formula: C10H16
kcf:
ATOM        10
            1   C1x C    24.5334  -17.9920
            2   C1x C    24.5334  -19.3921
            3   C1y C    25.7498  -20.0957
            4   C1x C    26.9590  -19.3921
            5   C2x C    26.9590  -17.9920
            6   C2y C    25.7498  -17.2954
            7   C1a C    25.7515  -15.8955
            8   C2c C    25.7515  -21.4957
            9   C2a C    24.5390  -22.1938
            10  C1a C    26.9659  -22.1907
BOND        10
            1     4   5 1
            2     5   6 2
            3     6   1 1
            4     6   7 1
            5     1   2 1
            6     3   8 1 #Up
            7     2   3 1
            8     8   9 2
            9     3   4 1
            10    8  10 1


entry: C00522
name: --- - (R)-Pantoate - Pantoate - Pantoic acid
formula: C6H12O4
kcf:
ATOM        10
            1   C1d C     0.4552    0.0483
            2   C1c C    -0.2828   -0.4793
            3   C1b C     1.2000   -0.4379
            4   C1a C     0.0207    0.8241
            5   C1a C     0.7586    0.8241
            6   C6a C    -0.9310    0.0034
            7   O1a O    -0.2862   -1.1759
            8   O1a O     1.7207   -0.0414
            9   O6a O    -1.7241   -0.4379
            10  O6a O    -0.9345    0.8724
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 #Up
            7     3   8 1
            8     6   9 1
            9     6  10 2


entry: C00523
name: --- - Androsterone - 3alpha-Hydroxy-5alpha-androstan-17-one
formula: C19H30O2
kcf:
ATOM        21
            1   C1y C    23.4596  -16.8486
            2   C1y C    22.2993  -16.1957
            3   C1y C    24.6008  -16.1830
            4   C1x C    23.4659  -18.1863
            5   C1z C    21.1645  -16.8613
            6   C1x C    22.2930  -14.8706
            7   C1z C    24.5944  -14.8706
            8   C1x C    26.9149  -16.1893
            9   C1x C    22.3120  -18.8583
            10  C1y C    21.1707  -18.1863
            11  C1x C    20.0043  -16.2146
            12  C1a C    21.1394  -15.2446
            13  C1x C    23.4405  -14.2049
            14  C5x C    25.7420  -14.1922
            15  C1a C    24.5567  -13.2979
            16  C1x C    26.9022  -14.8515
            17  C1x C    20.0233  -18.8710
            18  C1x C    18.8567  -16.8804
            19  O5x O    25.7356  -12.8101
            20  C1y C    18.8631  -18.2055
            21  O1a O    17.4239  -18.9409
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   14  19 2
            19   17  20 1
            20   20  21 1 #Down
            21    7  13 1
            22    9  10 1
            23   14  16 1
            24   18  20 1


entry: C00525
name: --- - D-Tryptophan
formula: C11H12N2O2
kcf:
ATOM        15
            1   C8y C    24.6224  -17.1326
            2   C8y C    22.2950  -17.1617
            3   C8y C    24.6399  -18.4682
            4   C8x C    25.7656  -16.4560
            5   C1b C    21.1400  -16.4851
            6   C8x C    22.3125  -18.5033
            7   N4x N    23.4791  -19.1565
            8   C8x C    25.8006  -19.1215
            9   C8x C    26.9263  -17.1033
            10  C1c C    19.9736  -17.1617
            11  C8x C    26.9439  -18.4391
            12  C6a C    18.8128  -16.4851
            13  N1a N    19.9736  -18.5033
            14  O6a O    17.6521  -17.1617
            15  O6a O    18.8128  -15.1493
BOND        16
            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 #Up
            13   12  14 1
            14   12  15 2
            15    6   7 1
            16    9  11 1


entry: C00526
name: --- - Deoxyuridine - 2-Deoxyuridine - 2'-Deoxyuridine
formula: C9H12N2O5
kcf:
ATOM        16
            1   C1y C    -0.2655   -0.0241
            2   N4y N     0.5276    0.2414
            3   O2x O    -0.9103    0.4552
            4   C1x C    -0.5069   -0.8276
            5   C8y C     1.1483   -0.3103
            6   C8x C     0.7000    1.0483
            7   C1y C    -1.5828   -0.0379
            8   C1y C    -1.3345   -0.8276
            9   N4x N     1.9379   -0.0517
            10  O5x O     0.9828   -1.1241
            11  C8x C     1.4828    1.3103
            12  C1b C    -2.3724    0.2138
            13  O1a O    -1.8276   -1.4966
            14  C8y C     2.1069    0.7586
            15  O1a O    -2.9828   -0.3448
            16  O5x O     2.8931    1.0172
BOND        17
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13    9  14 1
            14   12  15 1
            15   14  16 2
            16    7   8 1
            17   11  14 1


entry: C00527
name: --- - Glutaryl-CoA
formula: C26H42N7O19P3S
kcf:
ATOM        56
            1   N4y N     0.3759    2.6138
            2   C1y C     0.0897    1.4034
            3   C8y C    -0.8414    2.6138
            4   C8x C     0.3793    3.3172
            5   C1y C    -0.1241    0.7483
            6   O2x O    -0.4862    1.8207
            7   C8y C    -0.8414    3.3172
            8   N5x N    -1.4517    2.2552
            9   N5x N    -0.2310    3.6690
            10  C1y C    -0.8345    0.7483
            11  O1a O     0.2862    0.1862
            12  C1y C    -1.0552    1.4138
            13  C8y C    -1.4517    3.6655
            14  C8x C    -2.0517    2.6138
            15  O2b O    -1.1897    0.2517
            16  C1b C    -1.7069    1.6172
            17  N5x N    -2.0517    3.3172
            18  N1a N    -1.4517    4.3586
            19  P1b P    -1.9310    0.2552
            20  O2b O    -2.6586    1.1690
            21  O1c O    -1.9448    0.9448
            22  O1c O    -2.6103    0.2379
            23  O3b O    -1.9345   -0.4448
            24  P1b P    -3.7690    1.1552
            25  O2c O    -3.7690   -0.3172
            26  O1c O    -3.7793    1.8345
            27  O3b O    -4.4690    1.1655
            28  P1b P    -3.7655   -1.7379
            29  O2b O    -3.0414   -1.7241
            30  O1c O    -3.7759   -2.5621
            31  O3b O    -4.4655   -1.7241
            32  C1b C    -2.4379   -1.3759
            33  C1d C    -1.8379   -1.7241
            34  C1c C    -1.2345   -1.3759
            35  C1a C    -1.8241   -2.4241
            36  C1a C    -1.8621   -0.9724
            37  C5a C    -0.6310   -1.7241
            38  O1a O    -1.2345   -0.6793
            39  N1b N    -0.0276   -1.3759
            40  O5a O    -0.6310   -2.4207
            41  C1b C     0.5759   -1.7241
            42  C1b C     1.1759   -1.3759
            43  C5a C     1.7793   -1.7241
            44  N1b N     2.3828   -1.3759
            45  O5a O     1.7793   -2.4207
            46  C1b C     2.9862   -1.7241
            47  C1b C     3.5897   -1.3759
            48  S2a S     4.1931   -1.7241
            49  C5a C     4.7931   -1.3759
            50  C1b C     5.3965   -1.7241
            51  O5a O     4.7931   -0.6793
            52  C1b C     6.0000   -1.3759
            53  C1b C     6.6035   -1.7241
            54  C6a C     7.2069   -1.3759
            55  O6a O     7.8069   -1.7241
            56  O6a O     7.2035   -0.6793
BOND        58
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   53  54 1
            54   54  55 1
            55   54  56 2
            56    7   9 1
            57   10  12 1
            58   14  17 1


entry: C00528
name: --- - Glycopeptide
formula: C36H64N8O17
kcf:
ATOM        61
            1   C1y C    -2.8069    0.5138
            2   C1y C    -2.0828    0.5103
            3   O2a O    -3.1759   -0.3345
            4   C1y C    -3.1724    1.1414
            5   C1y C    -1.7241    1.1448
            6   O2a O    -1.5345   -0.4069
            7   C1y C    -4.0414   -0.6414
            8   O2x O    -2.8172    1.7690
            9   C1b C    -3.8931    1.1379
            10  C1y C    -2.0897    1.7759
            11  N1b N    -0.7276    1.3931
            12  C1c C    -0.8138   -0.3966
            13  C1y C    -4.0414   -1.3690
            14  O2x O    -4.6759   -0.2828
            15  O1a O    -4.2517    0.5138
            16  O1a O    -1.8828    2.4621
            17  C1b C    -0.2931    2.2586
            18  C5a C    -0.4448   -1.0172
            19  C1a C    -0.4655    0.2310
            20  C1y C    -4.6724   -1.7379
            21  N1b N    -3.1759   -1.8035
            22  C1y C    -5.2966   -0.6448
            23  C1a C    -0.5448    2.8828
            24  N1b N     0.5966   -0.9103
            25  O5a O    -0.7966   -1.6448
            26  C1y C    -5.2966   -1.3724
            27  O1a O    -4.6724   -2.4586
            28  C5a C    -2.7172   -2.5241
            29  C1b C    -5.9241   -0.2862
            30  C1c C     1.1138   -1.6310
            31  O1a O    -5.9207   -1.7310
            32  C1a C    -2.0207   -2.3345
            33  O5a O    -2.9035   -3.2207
            34  O1a O    -6.5448   -0.6483
            35  C5a C     1.8345   -1.6207
            36  C1a C     0.7621   -2.2621
            37  N1b N     2.4690   -1.0207
            38  O5a O     2.2034   -2.2414
            39  C1c C     3.4862   -1.0103
            40  C1b C     3.8379   -0.3828
            41  C5a C     3.8552   -1.6310
            42  C1b C     4.6586   -0.3931
            43  N1a N     4.5759   -1.6207
            44  O5a O     3.5034   -2.2586
            45  C5a C     5.1069    0.1759
            46  N1b N     5.1103    0.9000
            47  O5a O     5.7310   -0.1828
            48  C1c C     4.4241    1.2552
            49  C5a C     3.8000    0.8931
            50  C1b C     4.4241    1.9759
            51  N1b N     2.9931    1.2241
            52  O5a O     3.8000    0.1759
            53  C1b C     5.0483    2.3345
            54  C1c C     2.1379    0.8069
            55  C1b C     5.0483    3.0552
            56  C6a C     1.5138    1.1655
            57  C1a C     2.1379    0.0862
            58  C1b C     4.4241    3.4138
            59  O6a O     1.5138    1.8862
            60  O6a O     0.8897    0.8069
            61  N1a N     4.4241    4.1345
BOND        62
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    7  14 1
            14    9  15 1
            15   10  16 1
            16   11  17 1
            17   12  18 1
            18   12  19 1
            19   13  20 1
            20   13  21 1 #Down
            21   14  22 1
            22   17  23 1
            23   18  24 1
            24   18  25 2
            25   20  26 1
            26   20  27 1 #Up
            27   21  28 1
            28   22  29 1 #Up
            29   24  30 1
            30   26  31 1 #Down
            31   28  32 1
            32   28  33 2
            33   29  34 1
            34   30  35 1
            35   30  36 1 #Down
            36   35  37 1
            37   35  38 2
            38   37  39 1
            39   39  40 1
            40   39  41 1 #Down
            41   40  42 1
            42   41  43 1
            43   41  44 2
            44   42  45 1
            45   45  46 1
            46   45  47 2
            47   46  48 1
            48   48  49 1
            49   48  50 1 #Down
            50   49  51 1
            51   49  52 2
            52   50  53 1
            53   51  54 1
            54   53  55 1
            55   54  56 1
            56   54  57 1 #Down
            57   55  58 1
            58   56  59 1
            59   56  60 2
            60   58  61 1
            61    8  10 1
            62   22  26 1


entry: C00530
formula: C6H6O2
name:
--- 
- p-Benzenediol
- Hydroquinone
- 1,4-Benzenediol
- 1,4-Dihydroxybenzene
- Benzene-1,4-diol
- Quinol
- 4-Hydroxyphenol

kcf:
ATOM        8
            1   C8y C    23.5900  -17.5133
            2   C8x C    22.3815  -16.7971
            3   C8x C    24.8050  -16.7971
            4   O1a O    23.5837  -18.9007
            5   C8x C    22.3815  -15.3901
            6   C8x C    24.8050  -15.3901
            7   C8y C    23.5900  -14.6995
            8   O1a O    23.5837  -13.3056
BOND        8
            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     7   8 1
            8     6   7 1


entry: C00531
name: --- - Itaconyl-CoA
formula: C26H40N7O19P3S
kcf:
ATOM        56
            1   N4y N     0.4862    2.7690
            2   C1y C     0.1759    1.4655
            3   C8y C    -0.8241    2.7690
            4   C8x C     0.4862    3.5241
            5   C1y C    -0.0517    0.7586
            6   O2x O    -0.4448    1.9138
            7   C8y C    -0.8241    3.5241
            8   N5x N    -1.4828    2.3828
            9   N5x N    -0.1690    3.9069
            10  C1y C    -0.8172    0.7586
            11  O1a O     0.3897    0.1517
            12  C1y C    -1.0552    1.4759
            13  C8y C    -1.4828    3.9000
            14  C8x C    -2.1310    2.7690
            15  O2b O    -1.2034    0.2207
            16  C1b C    -1.7586    1.6965
            17  N5x N    -2.1310    3.5241
            18  N1a N    -1.4862    4.6517
            19  P1b P    -2.0000    0.2276
            20  O2b O    -2.7828    1.2103
            21  O1c O    -1.9414    0.9414
            22  O1c O    -2.7345    0.2103
            23  O3b O    -2.0069   -0.5276
            24  P1b P    -3.9793    1.1966
            25  O2c O    -3.9828   -0.3897
            26  O1c O    -3.9759    1.9552
            27  O3b O    -4.7345    1.2103
            28  P1b P    -3.9759   -1.9207
            29  O2b O    -3.1966   -1.9035
            30  O1c O    -3.9897   -2.8069
            31  O3b O    -4.7310   -1.9069
            32  C1b C    -2.5483   -1.5310
            33  C1d C    -1.9000   -1.9035
            34  C1c C    -1.2483   -1.5310
            35  C1a C    -1.9069   -2.5724
            36  C1a C    -1.9138   -1.1310
            37  C5a C    -0.6000   -1.9035
            38  O1a O    -1.2483   -0.7793
            39  N1b N     0.0483   -1.5310
            40  O5a O    -0.6000   -2.6552
            41  C1b C     0.7000   -1.9035
            42  C1b C     1.3483   -1.5310
            43  C5a C     1.9966   -1.9035
            44  N1b N     2.6483   -1.5310
            45  O5a O     1.9966   -2.6552
            46  C1b C     3.2966   -1.9035
            47  C1b C     3.9448   -1.5310
            48  S2a S     4.5966   -1.9035
            49  C5a C     5.2448   -1.5310
            50  C1b C     5.8931   -1.9069
            51  O5a O     5.2448   -0.7828
            52  C2c C     6.5448   -1.5310
            53  C6a C     6.5448   -0.7828
            54  C2a C     7.1931   -1.9069
            55  O6a O     5.8931   -0.4103
            56  O6a O     7.1966   -0.4103
BOND        58
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   52  54 2
            54   53  55 1
            55   53  56 2
            56    7   9 1
            57   10  12 1
            58   14  17 1


entry: C00532
name: --- - L-Arabitol - L-Arabinol - L-Arabinitol - L-Lyxitol
formula: C5H12O5
kcf:
ATOM        10
            1   C1c C    22.1155  -15.8227
            2   C1c C    20.9237  -16.5114
            3   C1c C    23.3209  -16.5114
            4   O1a O    22.1155  -14.5014
            5   C1b C    19.6957  -15.8227
            6   O1a O    20.9237  -18.0653
            7   C1b C    24.5399  -15.8227
            8   O1a O    23.3209  -18.0653
            9   O1a O    18.4767  -16.5114
            10  O1a O    25.7679  -16.5114
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     5   9 1
            9     7  10 1


entry: C00533
name: --- - Nitric oxide - "NO" - Nitrogen monoxide
formula: NO
kcf:
ATOM        2
            1   O3a O    -0.4138    0.0034
            2   N2a N     0.4138   -0.0034 #^
BOND        1
            1     1   2 2


entry: C00534
name: --- - Pyridoxamine - PM
formula: C8H12N2O2
kcf:
ATOM        12
            1   C8y C    -0.1172    0.4172
            2   C8y C     0.6000    0.0034
            3   C8y C    -0.8414    0.0034
            4   C1b C    -0.1138    1.2414
            5   C8x C     0.6000   -0.8310
            6   C1b C     1.3103    0.4172
            7   C8y C    -0.8414   -0.8310
            8   O1a O    -1.5517    0.4172
            9   N1a N     0.6000    1.6517
            10  N5x N    -0.1172   -1.2517
            11  O1a O     2.0276    0.0034
            12  C1a C    -1.5552   -1.2414
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    7  10 1


entry: C00535
name: --- - Testosterone - 17beta-Hydroxy-4-androsten-3-one
formula: C19H28O2
kcf:
ATOM        21
            1   C1x C    26.6000  -16.3100
            2   C5x C    26.6000  -17.7100
            3   C2x C    27.7900  -18.4100
            4   C2y C    29.0500  -17.7100
            5   C1z C    29.0500  -16.3100
            6   C1x C    27.7900  -15.6100
            7   C1x C    30.2400  -18.4100
            8   C1x C    31.4300  -17.7100
            9   C1y C    31.4300  -16.3100
            10  C1y C    30.2400  -15.6100
            11  C1y C    32.6900  -15.6100
            12  C1z C    32.6900  -14.2100
            13  C1x C    31.4300  -13.5100
            14  C1x C    30.2400  -14.2100
            15  C1x C    34.0200  -16.0300
            16  C1x C    34.7900  -14.9100
            17  C1y C    34.0200  -13.7900
            18  O5x O    25.4100  -18.4100
            19  C1a C    32.6900  -12.8100
            20  O1a O    34.4400  -12.4600
            21  C1a C    29.0500  -14.9100
BOND        24
            1     1   2 1
            2     2   3 1
            3     3   4 2
            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 2
            22   12  19 1 #Up
            23   17  20 1 #Up
            24    5  21 1 #Up


entry: C00536
name: --- - Triphosphate - Tripolyphosphate
formula: P3H5O10
kcf:
ATOM        13
            1   O2c O    20.7253  -16.1700
            2   P1b P    22.1200  -16.1700
            3   P1b P    19.3242  -16.1700
            4   O2c O    23.5211  -16.1700
            5   O1c O    22.1200  -14.7689
            6   O3b O    22.1200  -17.5711
            7   O1c O    17.9232  -16.1700
            8   O1c O    19.3242  -14.7689
            9   O3b O    19.3242  -17.5711
            10  P1b P    24.9158  -16.1700
            11  O1c O    26.3168  -16.1700
            12  O1c O    24.9158  -14.7689
            13  O3b O    24.9158  -17.5711
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     3   8 1
            8     3   9 2
            9     4  10 1
            10   10  11 1
            11   10  12 1
            12   10  13 2


entry: C00538
name: --- - 2-Oxoaldehyde
formula: C2HO2R
kcf:
ATOM        5
            1   C5a C    21.4977  -16.5200
            2   C4a C    22.7068  -17.2210
            3   O5a O    21.4977  -15.1181
            4   R   R    20.2823  -17.2210
            5   O4a O    23.9156  -16.5200
BOND        4
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2


entry: C00540
name: --- - Cinnamoyl-CoA
formula: C30H42N7O17P3S
kcf:
ATOM        58
            1   N4y N    27.7683  -17.4427
            2   C1y C    27.2171  -19.6476
            3   C8y C    25.4945  -17.4427
            4   C8x C    27.7683  -16.1335
            5   C1y C    26.8036  -20.8190
            6   O2x O    26.1835  -18.8897
            7   C8y C    25.4945  -16.1335
            8   N5x N    24.3920  -18.0628
            9   N5x N    26.6658  -15.5134
            10  C1y C    25.5634  -20.8190
            11  O1a O    27.5616  -21.8526
            12  C1y C    25.1499  -19.5787
            13  C8y C    24.3920  -15.5134
            14  C8x C    23.2895  -17.4427
            15  O2b O    24.8743  -21.7148
            16  C1b C    23.9097  -19.2342
            17  N5x N    23.2895  -16.1335
            18  N1a N    24.3920  -14.2042
            19  P1b P    23.4962  -21.7148
            20  O2b O    22.1871  -20.0611
            21  O1c O    23.4941  -20.5434
            22  O1c O    22.2560  -21.7148
            23  O3b O    23.4962  -23.0239
            24  P1b P    20.1889  -20.0611
            25  O2c O    20.1889  -22.7483
            26  O1c O    20.1889  -18.8208
            27  O3b O    18.8108  -20.0611
            28  P1b P    20.1889  -25.3667
            29  O2b O    21.4980  -25.3667
            30  O1c O    20.1900  -26.8826
            31  O3b O    18.8797  -25.3667
            32  C1b C    22.6005  -24.6776
            33  C1d C    23.7030  -25.3667
            34  C1c C    24.8054  -24.6776
            35  C1a C    23.7030  -26.4691
            36  C1a C    23.7030  -24.0575
            37  C5a C    25.9079  -25.3667
            38  O1a O    24.8054  -23.4374
            39  N1b N    27.0103  -24.6776
            40  O5a O    25.9079  -26.6069
            41  C1b C    28.1128  -25.3667
            42  C1b C    29.2153  -24.6776
            43  C5a C    30.3177  -25.3667
            44  N1b N    31.4202  -24.6776
            45  O5a O    30.3177  -26.6069
            46  C1b C    32.5227  -25.3667
            47  C1b C    33.6251  -24.6776
            48  S2a S    34.7276  -25.3667
            49  C5a C    35.9324  -24.6400
            50  C2b C    37.1449  -25.3400
            51  C2b C    38.3573  -24.6400
            52  O5a O    35.9191  -23.2400
            53  C8y C    39.5718  -25.3412
            54  C8x C    39.5717  -26.7398
            55  C8x C    40.7842  -27.4399
            56  C8x C    41.9966  -26.7399
            57  C8x C    41.9966  -25.3412
            58  C8x C    40.7842  -24.6412
BOND        61
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48    7   9 1
            49   10  12 1
            50   14  17 1
            51   48  49 1
            52   49  50 1
            53   50  51 2
            54   49  52 2
            55   51  53 1
            56   53  54 2
            57   54  55 1
            58   55  56 2
            59   56  57 1
            60   57  58 2
            61   53  58 1


entry: C00541
name: --- - Cob(II)alamin - Vitamin B12r
formula: C62H93CoN13O14P
kcf:
ATOM        91
            1   Z   Co    0.2828    1.4586 #2+
            2   N1y N    -0.3276    2.0379
            3   N1y N    -0.3276    0.8172
            4   N1y N     0.9138    2.0207
            5   N1y N     0.9034    0.8345
            6   N4y N     0.9000   -2.4517
            7   C1z C    -0.8862    1.9483
            8   C2y C    -0.2276    2.5966
            9   C1y C    -0.8862    0.9000
            10  C2y C    -0.2310    0.2552
            11  C2y C     0.7931    2.5793
            12  C2y C     1.4862    1.9655
            13  C2y C     0.8000    0.2759
            14  C2y C     1.4759    0.9069
            15  C8y C     1.4310   -2.6207
            16  C8x C     0.5724   -2.9069
            17  C1z C    -1.1483    2.4621
            18  C1a C    -1.4448    1.8000
            19  C1y C    -0.7379    2.8621
            20  C2y C     0.2897    2.7897
            21  C1y C    -1.1483    0.3931
            22  C1z C    -0.7379   -0.0069
            23  C2y C     0.2897    0.0586
            24  C1z C     1.2897    2.8621
            25  C1y C     1.7138    2.4897
            26  C2x C     1.6965    1.4379
            27  C1y C     1.2966    0.0000
            28  C1z C     1.7172    0.3931
            29  C8y C     1.4310   -3.1828
            30  C8x C     1.9207   -2.3448
            31  N4y N     0.9034   -3.3586
            32  C1b C    -1.7138    2.4690
            33  C1a C    -1.3000    3.0172
            34  C1b C    -0.7276    3.4310
            35  C1a C     0.2862    3.3690
            36  C1b C    -1.7724    0.3966
            37  C1b C    -0.7414   -0.5759
            38  C1a C    -0.1966   -0.1517
            39  C1a C     0.2862   -0.5172
            40  C1b C     1.2862    3.4379
            41  C1a C     0.7379    3.0103
            42  C1b C     2.2862    2.4897
            43  C1b C     1.3586   -0.5655
            44  C1a C     2.2655    0.5414
            45  C1a C     1.9276   -0.1448
            46  C8x C     1.9207   -3.4621
            47  C8y C     2.4069   -2.6207
            48  C1y C    -1.0931   -4.7793
            49  C5a C    -2.0000    2.9586
            50  C1b C    -1.2172    3.7241
            51  C5a C    -1.9724   -0.1379
            52  C1b C    -1.2448   -0.8621
            53  C5a C     1.7793    3.7310
            54  C1b C     2.5655    2.9862
            55  C1b C     1.8759   -0.8034
            56  C8y C     2.4069   -3.1828
            57  C1a C     2.8897   -2.3448
            58  C1y C    -1.2621   -4.2414
            59  O2x O    -1.5793   -5.0517
            60  N1a N    -2.5690    2.9621
            61  O5a O    -1.7069    3.4483
            62  C5a C    -1.2103    4.2897
            63  N1a N    -2.5345   -0.2276
            64  O5a O    -1.6138   -0.5724
            65  C5a C    -1.2483   -1.4379
            66  N1a N     1.7759    4.2966
            67  O5a O     2.2759    3.4414
            68  C5a C     3.1345    2.9897
            69  C5a C     1.9276   -1.3690
            70  C1a C     2.8897   -3.4621
            71  C1y C    -1.8207   -4.2345
            72  O1a O    -0.9276   -3.7897
            73  C1y C    -2.0000   -4.7690
            74  N1a N    -1.7000    4.5793
            75  O5a O    -0.7138    4.5690
            76  N1b N    -1.7414   -1.7172
            77  O5a O    -0.7552   -1.7241
            78  N1a N     3.4207    3.4862
            79  O5a O     3.4276    2.4966
            80  N1a N     1.4655   -1.6965
            81  O5a O     2.4552   -1.6069
            82  O2b O    -2.1448   -3.7793
            83  C1b C    -2.5724   -4.9586
            84  C1b C    -1.7379   -2.3103
            85  P1b P    -2.7724   -3.5034
            86  O1a O    -2.6931   -5.5483
            87  C1c C    -2.2517   -2.6103
            88  O2b O    -2.2517   -3.2000
            89  O1c O    -3.2966   -3.2000
            90  O3b O    -3.2034   -3.9276
            91  C1a C    -2.7586   -2.3103
BOND        102
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     1   6 1
            6     2   7 1
            7     2   8 2
            8     3   9 1
            9     3  10 1
            10    4  11 1
            11    4  12 2
            12    5  13 2
            13    5  14 1
            14    6  15 1
            15    6  16 2
            16    7  17 1
            17    7  18 1 #Down
            18    8  19 1
            19    8  20 1
            20    9  21 1
            21   10  22 1
            22   10  23 2
            23   11  24 1
            24   12  25 1
            25   12  26 1
            26   13  27 1
            27   14  28 1
            28   15  29 2
            29   15  30 1
            30   16  31 1
            31   17  32 1 #Up
            32   17  33 1 #Down
            33   19  34 1 #Down
            34   20  35 1
            35   21  36 1 #Up
            36   22  37 1 #Down
            37   22  38 1 #Up
            38   23  39 1
            39   24  40 1 #Up
            40   24  41 1 #Down
            41   25  42 1 #Down
            42   27  43 1 #Down
            43   28  44 1
            44   28  45 1
            45   29  46 1
            46   30  47 2
            47   31  48 1
            48   32  49 1
            49   34  50 1
            50   36  51 1
            51   37  52 1
            52   40  53 1
            53   42  54 1
            54   43  55 1
            55   46  56 2
            56   47  57 1
            57   48  58 1
            58   48  59 1 #Up
            59   49  60 1
            60   49  61 2
            61   50  62 1
            62   51  63 1
            63   51  64 2
            64   52  65 1
            65   53  66 1
            66   53  67 2
            67   54  68 1
            68   55  69 1
            69   56  70 1
            70   58  71 1
            71   58  72 1
            72   73  59 1 #Up
            73   62  74 1
            74   62  75 2
            75   65  76 1
            76   65  77 2
            77   68  78 1
            78   68  79 2
            79   69  80 1
            80   69  81 2
            81   71  82 1
            82   73  83 1
            83   76  84 1
            84   82  85 1
            85   83  86 1
            86   84  87 1
            87   85  88 1
            88   85  89 1
            89   85  90 2
            90   87  91 1
            91    7   9 1
            92   11  20 2
            93   13  23 1
            94   14  26 2
            95   17  19 1
            96   21  22 1
            97   24  25 1
            98   27  28 1
            99   29  31 1
            100  47  56 1
            101  71  73 1
            102  87  88 1


entry: C00542
name: --- - Cystathionine
formula: C7H14N2O4S
kcf:
ATOM        14
            1   C1c C    19.1100  -16.5200
            2   C1b C    20.3000  -15.8200
            3   C6a C    17.8500  -15.8200
            4   N1a N    19.1100  -17.9200
            5   C1b C    21.4900  -16.5200
            6   O6a O    17.8500  -14.4200
            7   O6a O    16.6600  -16.5200
            8   S2a S    22.7500  -15.8200
            9   C1b C    23.9400  -16.5200
            10  C1c C    25.1300  -15.8200
            11  C6a C    26.3900  -16.5200
            12  N1a N    25.1300  -14.4200
            13  O6a O    27.5800  -15.8200
            14  O6a O    26.3900  -17.9200
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     3   7 1
            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: C00543
name: --- - Dimethylamine - (CH3)2NH
formula: C2H7N
kcf:
ATOM        3
            1   N1b N    22.3421  -15.6348
            2   C1a C    20.7956  -16.6491
            3   C1a C    23.6422  -16.5762
BOND        2
            1     1   2 1
            2     1   3 1


entry: C00544
formula: C8H8O4
name:
--- 
- Homogentisate
- Homogentisic acid
- 2,5-Dihydroxyphenylacetic acid
- 2,5-Dihydroxyphenylacetate

kcf:
ATOM        12
            1   C8y C    -0.2379    0.1379
            2   C8y C     0.4759   -0.2759
            3   C8x C    -0.9552   -0.2759
            4   C1b C    -0.2379    0.9621
            5   C8x C     0.4759   -1.1000
            6   O1a O     1.1897    0.1379
            7   C8y C    -0.9552   -1.1000
            8   C6a C     0.4793    1.3759
            9   C8x C    -0.2379   -1.5138
            10  O1a O    -1.6690   -1.5138
            11  O6a O     1.1931    0.9621
            12  O6a O     0.4793    2.2000
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     7  10 1
            10    8  11 1
            11    8  12 2
            12    7   9 1


entry: C00545
name: --- - L-Arabinonate
formula: C5H10O6
kcf:
ATOM        11
            1   C1c C    22.3645  -16.1892
            2   C1c C    23.6214  -16.1892
            3   C1c C    20.7512  -16.1892
            4   O1a O    22.3645  -14.7859
            5   C6a C    24.9547  -16.1892
            6   O1a O    23.6214  -17.6562
            7   C1b C    19.3543  -16.1892
            8   O1a O    20.7512  -14.7859
            9   O6a O    25.6501  -17.3995
            10  O6a O    25.5801  -15.0426
            11  O1a O    18.6527  -17.3995
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1
            8     5   9 1
            9     5  10 2
            10    7  11 1


entry: C00546
name: --- - Methylglyoxal - Pyruvaldehyde - Pyruvic aldehyde - 2-Ketopropionaldehyde - 2-Oxopropanal
formula: C3H4O2
kcf:
ATOM        5
            1   C5a C    22.1556  -16.5181
            2   C4a C    23.3714  -15.8233
            3   C1a C    20.9462  -15.8233
            4   O5a O    22.1556  -17.9906
            5   O4a O    23.3649  -14.5610
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2


entry: C00547
formula: C8H11NO3
name:
--- 
- L-Noradrenaline
- Noradrenaline
- Norepinephrine
- Arterenol
- 4-[(1R)-2-Amino-1-hydroxyethyl]-1,2-benzenediol

kcf:
ATOM        12
            1   C8y C    25.1107  -17.0137
            2   C8x C    25.1107  -18.4285
            3   C8x C    23.8950  -16.3188
            4   C1c C    26.3149  -16.3188
            5   C8x C    23.8950  -19.1423
            6   C8y C    22.6850  -17.0137
            7   C1b C    27.5246  -17.0080
            8   O1a O    26.3149  -14.9217
            9   C8y C    22.6850  -18.4285
            10  N1a N    28.7227  -16.3130
            11  O1a O    21.4681  -19.1189
            12  O1a O    21.4728  -16.3208
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 1 #Up
            8     5   9 2
            9     7  10 1
            10    9  11 1
            11    6   9 1
            12    6  12 1


entry: C00548
name: --- - Phenyl acetate - Acetylphenol - Acetic acid,phenyl ester
formula: C8H8O2
kcf:
ATOM        10
            1   C8y C    -0.0207    0.2828
            2   C8x C    -0.4448    0.9862
            3   C8x C    -0.3828   -0.4690
            4   O7a O     0.8724    0.2828
            5   C8x C    -1.2690    0.9655
            6   C8x C    -1.2414   -0.4621
            7   C7a C     1.2483   -0.3655
            8   C8x C    -1.6759    0.2517
            9   C1a C     0.8690   -1.0931
            10  O7a O     2.0483   -0.3759
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 1
            9     7  10 2
            10    6   8 1


entry: C00549
name: --- - RNA (poly(U))
formula: C18H23N4O14P(C9H11N2O8P)n
kcf:
ATOM        57
            1   C1y C     0.2000   -0.5828
            2   O2x O    -0.3966   -0.1483
            3   N4y N     0.8448    0.8517
            4   C1y C    -0.0172   -1.2655
            5   C1y C    -0.9759   -0.5724
            6   C8y C     0.2172    1.2276
            7   C8x C     1.4828    1.2276
            8   C1y C    -0.7379   -1.2655
            9   O1a O     0.4138   -1.8483
            10  C1b C    -1.6690   -0.3552
            11  N4x N     0.2172    1.9586
            12  O5x O    -0.4103    0.8655
            13  C8x C     1.4828    1.9586
            14  O2b O     0.0276   -3.3310
            15  O2b O    -2.2000   -0.8448
            16  C8y C     0.8448    2.3207
            17  P1b P     0.7517   -3.3310
            18  P1b P    -2.9310   -0.8379
            19  O5x O     0.8448    3.0448
            20  O2b O     1.4828   -3.3379
            21  O1c O     0.7517   -2.6069
            22  O3b O     0.7448   -4.0586
            23  O2b O    -2.9310   -0.0207
            24  O1c O    -3.6552   -0.8379
            25  O3b O    -2.9379   -1.5621
            26  C1b C     2.0172   -2.8483
            27  C1y C    -3.5207    1.4690
            28  C1y C     2.7069   -3.0655
            29  C1y C    -3.7586    2.1586
            30  C1y C    -2.8000    1.4690
            31  O2x O     3.2862   -2.6414
            32  C1y C     2.9448   -3.7552
            33  O2x O    -3.1759    2.5828
            34  C1b C    -4.4448    2.3793
            35  C1y C    -2.5793    2.1483
            36  O1a O    -2.3655    0.8828
            37  C1y C     3.8828   -3.0759
            38  C1y C     3.6655   -3.7552
            39  O1a O     2.5172   -4.3483
            40  O1a O    -4.9828    1.8897
            41  N4y N    -1.9414    3.5828
            42  N4y N     4.5276   -1.6448
            43  O1a O     4.0966   -4.3414
            44  C8y C    -2.5621    3.9621
            45  C8x C    -1.3000    3.9621
            46  C8y C     3.9000   -1.2690
            47  C8x C     5.1655   -1.2690
            48  N4x N    -2.5621    4.6862
            49  O5x O    -3.1931    3.5966
            50  C8x C    -1.3000    4.6862
            51  N4x N     3.9000   -0.5310
            52  O5x O     3.2724   -1.6276
            53  C8x C     5.1655   -0.5310
            54  C8y C    -1.9379    5.0483
            55  C8y C     4.5310   -0.1724
            56  O5x O    -1.9379    5.7793
            57  O5x O     4.5276    0.5517
BOND        62
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1 #Up
            10    6  11 1
            11    6  12 2
            12    7  13 2
            13    8  14 1
            14   10  15 1
            15   11  16 1
            16   14  17 1
            17   15  18 1
            18   16  19 2
            19   17  20 1
            20   17  21 1
            21   17  22 2
            22   18  23 1
            23   18  24 1
            24   18  25 2
            25   20  26 1
            26   23  27 1
            27   28  26 1 #Up
            28   27  29 1
            29   27  30 1
            30   28  31 1
            31   28  32 1
            32   29  33 1
            33   29  34 1 #Up
            34   30  35 1
            35   30  36 1 #Down
            36   31  37 1
            37   32  38 1
            38   32  39 1 #Down
            39   34  40 1
            40   35  41 1 #Up
            41   37  42 1 #Up
            42   38  43 1 #Down
            43   41  44 1
            44   41  45 1
            45   42  46 1
            46   42  47 1
            47   44  48 1
            48   44  49 2
            49   45  50 2
            50   46  51 1
            51   46  52 2
            52   47  53 2
            53   48  54 1
            54   51  55 1
            55   54  56 2
            56   55  57 2
            57    5   8 1
            58   13  16 1
            59   33  35 1
            60   37  38 1
            61   50  54 1
            62   53  55 1


entry: C00550
name: --- - Sphingomyelin
formula: C24H49N2O6PR
kcf:
ATOM        34
            1   C1c C     1.5276  -12.5789
            2   C1b C     0.8082  -13.0039
            3   C1c C     2.2539  -12.9893
            4   N1b N     1.5165  -11.7510
            5   O2b O     0.0895  -12.5975
            6   C2b C     2.9691  -12.5685
            7   O1a O     2.2650  -13.8214
            8   C5a C     2.2283  -11.3302
            9   P1b P    -0.6223  -13.0150
            10  C2b C     3.6919  -12.9714
            11  R   R     2.9512  -11.7331
            12  O5a O     2.2214  -10.4982
            13  O2b O    -1.3451  -12.6079
            14  O1c O    -0.6299  -12.1871
            15  O3b O    -0.6154  -13.8428
            16  C1b C     4.4148  -12.5499
            17  C1b C    -2.0569  -13.0294
            18  C1b C     5.1376  -12.9569
            19  C1b C    -2.7797  -12.6190
            20  C1b C     5.8529  -12.5353
            21  N1d N    -3.4915  -13.0440 #+
            22  C1b C     6.5792  -12.9424
            23  C1a C    -3.5026  -12.2126
            24  C1a C    -3.7092  -13.8393
            25  C1a C    -4.2939  -13.2547
            26  C1b C     7.2944  -12.5250
            27  C1b C     8.0172  -12.9279
            28  C1b C     8.7401  -12.5064
            29  C1b C     9.4629  -12.9134
            30  C1b C    10.1781  -12.4960
            31  C1b C    10.9079  -12.8988
            32  C1b C    11.6238  -12.4773
            33  C1b C    12.3501  -12.8844
            34  C1a C    13.0654  -12.4669
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Up
            7     4   8 1
            8     5   9 1
            9     6  10 2
            10    8  11 1
            11    8  12 2
            12    9  13 1
            13    9  14 1
            14    9  15 2
            15   10  16 1
            16   13  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1


entry: C00551
name: --- - beta-D-Glucan - beta-Glucan
formula: C12H22O11(C6H10O5)n
kcf:
ATOM        34
            1   C1y C    -0.5793   -0.4172
            2   C1y C    -0.5793    0.4172
            3   O2a O    -2.0759   -1.2103
            4   C1y C     0.1379   -0.8414
            5   O2x O     0.1379    0.8276
            6   C1b C    -1.2966    0.8310
            7   C1y C    -2.7897   -1.6207
            8   C1y C     0.8552   -0.4172
            9   O1a O     0.1414   -1.6655
            10  C1y C     0.8552    0.4172
            11  O1a O    -1.2966    1.6552
            12  O2x O    -3.5034   -1.2069
            13  C1y C    -2.7897   -2.4552
            14  O1a O     1.5759   -0.8276
            15  O2a O     1.6759    0.6862
            16  C1y C    -4.2276   -1.6207
            17  C1y C    -3.5034   -2.8759
            18  O1a O    -2.0724   -2.8655
            19  C1y C     2.8759    1.6000
            20  C1y C    -4.2276   -2.4552
            21  C1b C    -4.9414   -1.2069
            22  O1a O    -3.5034   -3.7000
            23  C1y C     2.8759    2.4310
            24  C1y C     3.6034    1.1793
            25  O1a O    -4.9448   -2.8655
            26  O1a O    -4.9414   -0.3759
            27  O2x O     3.6034    2.8448
            28  C1b C     2.1621    2.8483
            29  C1y C     4.3138    1.6000
            30  O1a O     3.5828    0.3828
            31  C1y C     4.3138    2.4310
            32  O1a O     2.1621    3.6724
            33  O1a O     5.0138    1.2241
            34  O1a O     5.0138    2.8793
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #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   19  24 1
            24   20  25 1 #Down
            25   21  26 1
            26   23  27 1
            27   23  28 1 #Up
            28   24  29 1
            29   24  30 1 #Up
            30   27  31 1
            31   28  32 1
            32   29  33 1 #Down
            33   31  34 1 #Down
            34    8  10 1
            35   17  20 1
            36   29  31 1


entry: C00552
name: --- - meso-Tartaric acid - meso-Tartrate
formula: C4H6O6
kcf:
ATOM        10
            1   C1c C    22.2569  -15.4681
            2   C1c C    22.2569  -16.8719
            3   C6a C    22.2569  -14.0711
            4   O1a O    20.8597  -15.4681
            5   C6a C    22.2569  -18.2689
            6   O1a O    20.8597  -16.8719
            7   O6a O    23.4737  -13.3693
            8   O6a O    21.0464  -13.3693
            9   O6a O    21.0464  -18.9707
            10  O6a O    23.4737  -18.9707
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     5  10 2


entry: C00553
name: --- - (+)-Neomenthol
formula: C10H20O
kcf:
ATOM        11
            1   C1y C    25.0458  -20.1769
            2   C1y C    26.2689  -19.4659
            3   C1x C    23.8418  -19.4659
            4   C1c C    25.0458  -21.5030
            5   C1x C    26.2689  -18.0570
            6   O1a O    27.4795  -20.1641
            7   C1x C    23.8418  -18.0570
            8   C1a C    23.8355  -22.1946
            9   C1a C    26.2498  -22.2011
            10  C1y C    25.0458  -17.3589
            11  C1a C    25.0458  -15.8993
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10   10  11 1 #Up
            11    7  10 1


entry: C00555
name: --- - 4-Aminobutanal - 4-Aminobutyraldehyde - Butyraldehyde, 4-amino-
formula: C4H9NO
kcf:
ATOM        6
            1   C1b C    21.5141  -15.8219
            2   C1b C    22.7259  -16.5181
            3   C1b C    20.2954  -16.5181
            4   C4a C    23.9446  -15.8219
            5   N1a N    19.0835  -15.8219
            6   O4a O    25.1565  -16.5181
BOND        5
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 2


entry: C00556
formula: C7H8O
name:
--- 
- Benzyl alcohol
- alpha-Hydroxytoluene
- Benzenemethanol
- Phenylmethanol
- Phenylcarbinol
- Hydroxymethylbenzene

kcf:
ATOM        8
            1   C8y C    21.1966  -17.0266
            2   C8x C    19.9953  -17.7167
            3   C8x C    22.4173  -17.7167
            4   C1b C    21.1903  -15.6334
            5   C8x C    19.9953  -19.1226
            6   C8x C    22.4173  -19.1226
            7   O1a O    22.3980  -14.9369
            8   C8x C    21.1966  -19.8383
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: C00557
name: --- - Cyclopentanone
formula: C5H8O
kcf:
ATOM        6
            1   C5x C    22.1200  -15.8892
            2   C1x C    21.0418  -16.5200
            3   C1x C    23.1982  -16.5200
            4   O5x O    22.1143  -14.6446
            5   C1x C    21.0418  -17.7702
            6   C1x C    23.1982  -17.7702
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   6 1


entry: C00558
name: --- - D-Tagaturonate
formula: C6H10O7
kcf:
ATOM        13
            1   C1z C     0.6862    0.1793
            2   C1y C     0.4379   -0.5828
            3   O2x O     0.0034    0.6724
            4   C1b C     1.2655    0.7655
            5   O1a O     1.4379   -0.0966
            6   C1y C    -0.3931   -0.5828
            7   O1a O     0.9207   -1.2552
            8   C1y C    -0.6586    0.1966
            9   O1a O     2.0172    0.4207
            10  O1a O    -0.8759   -1.2586
            11  C6a C    -1.4448    0.4379
            12  O6a O    -1.9414   -0.2207
            13  O6a O    -1.4552    1.3276
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Either
            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 #Up
            10    8  11 1 #Up
            11   11  12 1
            12   11  13 2
            13    6   8 1


entry: C00559
name: --- - Deoxyadenosine - 2'-Deoxyadenosine
formula: C10H13N5O3
kcf:
ATOM        18
            1   N4y N     0.1586    0.3931
            2   C8y C     0.7862   -0.0414
            3   C1y C    -0.6000    0.1483
            4   C8x C     0.4414    1.2172
            5   C8y C     1.5172    0.4931
            6   N5x N     0.8655   -0.8793
            7   O2x O    -1.2690    0.6483
            8   C1x C    -0.8552   -0.5897
            9   N5x N     1.2966    1.2138
            10  C8y C     2.2586    0.1690
            11  C8x C     1.6483   -1.2276
            12  C1y C    -1.9207    0.1828
            13  C1y C    -1.6724   -0.5897
            14  N5x N     2.3517   -0.7069
            15  N1a N     2.9103    0.6517
            16  C1b C    -2.6897    0.4241
            17  O1a O    -1.9310   -1.3655
            18  O1a O    -3.2966   -0.1345
BOND        20
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13   10  14 2
            14   10  15 1
            15   12  16 1 #Up
            16   13  17 1 #Down
            17   16  18 1
            18    5   9 1
            19   11  14 1
            20   12  13 1


entry: C00561
name: --- - Mandelonitrile - Benzaldehyde cyanohydrin
formula: C8H7NO
kcf:
ATOM        10
            1   C8y C    21.5268  -16.1637
            2   C1c C    21.5268  -14.7744
            3   C8x C    20.3231  -16.8614
            4   C8x C    22.7495  -16.8614
            5   C3b C    22.7302  -14.0702
            6   O1a O    20.3166  -14.0765
            7   C8x C    20.3231  -18.2698
            8   C8x C    22.7495  -18.2698
            9   N3a N    23.9339  -13.3723
            10  C8x C    21.5268  -18.9805
BOND        10
            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 3
            9     7  10 2
            10    8  10 1


entry: C00563
name: --- - Phosphoramidon
formula: C23H34N3O10P
kcf:
ATOM        37
            1   C8y C     3.7207    0.3759
            2   C8y C     2.9931    0.0517
            3   C8y C     4.2448   -0.2138
            4   C8x C     3.9655    1.1241
            5   C1b C     2.3069    0.4483
            6   C8x C     3.0793   -0.7379
            7   N4x N     3.8552   -0.9000
            8   C8x C     5.0207   -0.0552
            9   C8x C     4.7414    1.2897
            10  C1c C     2.3103    1.2448
            11  C8x C     5.2655    0.7000
            12  N1b N     0.8621    1.2586
            13  C6a C     2.3069    2.0448
            14  C5a C     0.1759    0.8621
            15  O6a O     2.9966    2.4414
            16  O6a O     1.7069    2.5759
            17  C1c C     0.1759    0.0621
            18  O5a O    -0.4931    1.4345
            19  N1b N    -1.1724    0.0621
            20  C1b C     0.1759   -0.7379
            21  P1b P    -1.9621    0.0621
            22  C1c C     0.8621   -1.1345
            23  O2b O    -2.7655    0.0586
            24  O1c O    -1.9655    0.8621
            25  O3b O    -1.9621   -0.7379
            26  C1a C     0.8621   -1.9345
            27  C1a C     1.5552   -0.7379
            28  C1y C    -3.4517   -0.3414
            29  C1y C    -3.4517   -1.1310
            30  O2x O    -4.1517    0.0586
            31  C1y C    -4.1517   -1.5379
            32  O1a O    -2.7655   -1.5379
            33  C1y C    -4.8448   -0.3414
            34  C1y C    -4.8448   -1.1310
            35  O1a O    -4.1517   -2.3345
            36  C1a C    -5.5241    0.0586
            37  O1a O    -5.5241   -1.5379
BOND        39
            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 #Up
            12   10  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   14  18 2
            18   17  19 1 #Up
            19   17  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 1
            24   21  25 2
            25   22  26 1
            26   22  27 1
            27   28  23 1 #Up
            28   28  29 1
            29   28  30 1
            30   29  31 1
            31   29  32 1 #Down
            32   30  33 1
            33   31  34 1
            34   31  35 1 #Down
            35   33  36 1 #Down
            36   34  37 1 #Up
            37    6   7 1
            38    9  11 1
            39   33  34 1


entry: C00565
name: --- - Trimethylamine - (CH3)3N - N,N-Dimethylmethanamine
formula: C3H9N
kcf:
ATOM        4
            1   N1c N    22.1200  -15.8200
            2   C1a C    23.3299  -15.1185
            3   C1a C    20.9101  -15.1185
            4   C1a C    22.1200  -17.2929
BOND        3
            1     1   2 1
            2     1   3 1
            3     1   4 1


entry: C00566
name: --- - (3S)-Citryl-CoA
formula: C27H42N7O22P3S
kcf:
ATOM        60
            1   N4y N     0.0207    2.8759
            2   C1y C    -0.2793    1.6103
            3   C8y C    -1.2552    2.8759
            4   C8x C     0.0241    3.6138
            5   O2x O    -0.8828    2.0448
            6   C1y C    -0.5034    0.9241
            7   C8y C    -1.2552    3.6138
            8   N5x N    -1.8931    2.5035
            9   N5x N    -0.6138    3.9862
            10  C1y C    -1.4793    1.6207
            11  C1y C    -1.2483    0.9241
            12  O1a O    -0.0724    0.3345
            13  C8y C    -1.8931    3.9793
            14  C8x C    -2.5241    2.8759
            15  C1b C    -2.1621    1.8345
            16  O2b O    -1.6207    0.4000
            17  N5x N    -2.5241    3.6138
            18  N1a N    -1.8966    4.7103
            19  O2b O    -3.1862    1.3483
            20  P1b P    -2.3966    0.4069
            21  P1b P    -4.3241    1.3483
            22  O1c O    -2.3414    1.1000
            23  O1c O    -3.0414    0.4138
            24  O3b O    -2.4035   -0.3276
            25  O2c O    -4.3241   -0.1931
            26  O1c O    -4.3172    2.0862
            27  O3b O    -5.0966    1.3448
            28  P1b P    -4.3207   -1.6828
            29  O2b O    -3.4793   -1.6862
            30  O1c O    -4.3310   -2.5448
            31  O3b O    -5.0517   -1.6897
            32  C1b C    -2.9310   -1.3035
            33  C1d C    -2.3000   -1.6690
            34  C1c C    -1.6655   -1.3035
            35  C1a C    -2.3069   -2.3172
            36  C1a C    -2.3138   -0.9138
            37  C5a C    -1.0345   -1.6690
            38  O1a O    -1.6655   -0.5724
            39  N1b N    -0.4034   -1.3035
            40  O5a O    -1.0345   -2.3966
            41  C1b C     0.2276   -1.6690
            42  C1b C     0.8621   -1.3035
            43  C5a C     1.4931   -1.6690
            44  N1b N     2.1241   -1.3035
            45  O5a O     1.4931   -2.3966
            46  C1b C     2.7552   -1.6690
            47  C1b C     3.3897   -1.3035
            48  S2a S     4.0172   -1.6724
            49  C5a C     4.6483   -1.3069
            50  C1b C     5.2828   -1.6724
            51  O5a O     4.6483   -0.5759
            52  C1d C     5.9138   -1.3069
            53  C1b C     6.2172   -1.8724
            54  C6a C     6.5448   -0.9414
            55  O1a O     5.5690   -0.4897
            56  C6a C     5.9241   -2.4931
            57  O6a O     7.1793   -1.3069
            58  O6a O     6.5483   -0.2103
            59  O6a O     6.2690   -3.1345
            60  O6a O     5.2241   -2.5207
BOND        62
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1 #Down
            53   52  54 1
            54   52  55 1 #Up
            55   53  56 1
            56   54  57 1
            57   54  58 2
            58   56  59 1
            59   56  60 2
            60    7   9 1
            61   10  11 1
            62   14  17 1


entry: C00568
name: --- - 4-Aminobenzoate - ABEE - 4-Aminobenzoic acid - p-Aminobenzoate
formula: C7H7NO2
kcf:
ATOM        10
            1   C8y C    20.6015  -17.3611
            2   C6a C    19.3902  -18.0573
            3   C8x C    20.6015  -15.9627
            4   C8x C    21.8185  -18.0573
            5   O6a O    18.1789  -17.3611
            6   O6a O    19.3902  -19.4617
            7   C8x C    21.8185  -15.2605
            8   C8x C    23.0298  -17.3611
            9   C8y C    23.0298  -15.9627
            10  N1a N    24.2411  -15.2605
BOND        10
            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     7   9 2
            9     9  10 1
            10    8   9 1


entry: C00570
name: --- - CDP-ethanolamine
formula: C11H20N4O11P2
kcf:
ATOM        28
            1   C1y C    28.0474  -18.1861
            2   N4y N    28.9098  -15.9050
            3   O2x O    26.9286  -17.3675
            4   C1y C    27.6412  -19.4612
            5   C8y C    27.7224  -15.2114
            6   C8x C    30.1036  -15.2364
            7   C1y C    25.8288  -18.1613
            8   C1y C    26.2600  -19.4612
            9   O1a O    28.4411  -20.5548
            10  N5x N    27.7286  -13.8551
            11  O5x O    26.5474  -15.8863
            12  C8x C    30.1036  -13.8551
            13  C1b C    24.5351  -17.7613
            14  O1a O    25.4786  -20.5673
            15  C8y C    28.9161  -13.1677
            16  O2b O    23.1725  -17.7613
            17  N1a N    28.9161  -11.8052
            18  P1b P    21.8164  -17.7613
            19  O2c O    20.4538  -17.7613
            20  O1c O    21.8164  -19.1937
            21  O3b O    21.8164  -16.4050
            22  P1b P    19.0852  -17.7613
            23  O2b O    17.7290  -17.7613
            24  O1c O    19.0789  -19.1937
            25  O3b O    19.0852  -16.4050
            26  C1b C    16.5478  -17.0800
            27  C1b C    15.3728  -17.7613
            28  N1a N    14.1978  -17.0800
BOND        29
            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   23  26 1
            26   26  27 1
            27   27  28 1
            28    7   8 1
            29   12  15 1


