# compounds

entry: C05901
name: --- - 3,3',4'5-Tetrahydroxystilbene - Piceatannol
formula: C14H12O4
kcf:
ATOM        18
            1   C8y C     2.1966   -0.2310
            2   C8y C     2.1897   -0.9828
            3   C8x C     1.5483    0.1483
            4   O1a O     2.8379    0.1517
            5   C8x C     1.5379   -1.3517
            6   O1a O     2.8345   -1.3552
            7   C8y C     0.8966   -0.2241
            8   C8x C     0.8931   -0.9759
            9   C2b C     0.2517    0.1517
            10  C2b C    -0.3966   -0.2276
            11  C8y C    -1.0379    0.1414
            12  C8x C    -1.6862   -0.2276
            13  C8x C    -1.0379    0.8897
            14  C8y C    -2.3345    0.1448
            15  C8y C    -1.6828    1.2655
            16  C8x C    -2.3310    0.8931
            17  O1a O    -2.9828   -0.2241
            18  O1a O    -1.6931    2.0172
BOND        19
            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 2
            10   10  11 1
            11   11  12 1
            12   11  13 2
            13   12  14 2
            14   13  15 1
            15   14  16 1
            16   14  17 1
            17   15  18 1
            18    7   8 2
            19   15  16 2


entry: C05902
name: --- - 3-Methoxyapigenin
formula: C16H12O6
kcf:
ATOM        22
            1   C8y C    -1.0000   -0.6103
            2   C8y C    -1.0000    0.1379
            3   C8y C    -0.3552   -0.9897
            4   C8y C    -1.6483   -0.9862
            5   O2x O    -0.3483    0.5103
            6   C8x C    -1.6483    0.5138
            7   C8y C     0.2966   -0.6172
            8   O5x O    -0.3586   -1.7379
            9   C8x C    -2.2966   -0.6103
            10  O1a O    -1.6552   -1.7379
            11  C8y C     0.3000    0.1310
            12  C8y C    -2.2966    0.1379
            13  O2a O     0.9414   -0.9897
            14  C8y C     0.9448    0.5138
            15  O1a O    -2.9483    0.5138
            16  C1a C     1.5862   -0.6103
            17  C8x C     1.5897    0.1379
            18  C8x C     0.9448    1.2586
            19  C8x C     2.2379    0.5103
            20  C8x C     1.5931    1.6310
            21  C8y C     2.2379    1.2552
            22  O1a O     2.8828    1.6379
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   13  16 1
            16   14  17 2
            17   14  18 1
            18   17  19 1
            19   18  20 2
            20   19  21 2
            21   21  22 1
            22    7  11 2
            23    9  12 2
            24   20  21 1


entry: C05903
formula: C15H10O6
name:
--- 
- Kaempferol
- 3,4',5,7-Tetrahydroxyflavone
- 4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-5,7,4'-Trihydroxyflavonol
- C.I. 75640
- Indigo yellow
- Kaempherol
- Kempferol
- Nimbecetin
- Pelargidenolon
- Populnetin
- Rhamnolutein
- Rhamnolutin
- Robigenin
- Swartziol
- Trifolitin

kcf:
ATOM        21
            1   C8y C     6.2765  -10.0611
            2   C8y C     6.2800   -9.2301
            3   C8y C     6.9938  -10.4749
            4   C8y C     5.5627  -10.4714
            5   O2x O     7.0007   -8.8163
            6   C8x C     5.5627   -8.8128
            7   C8y C     7.7075  -10.0645
            8   O5x O     6.9903  -11.3059
            9   C8x C     4.8420  -10.0611
            10  O1a O     5.5662  -11.3025
            11  C8y C     7.7110   -9.2370
            12  C8y C     4.8420   -9.2301
            13  O1a O     8.4213  -10.4818
            14  C8y C     8.4317   -8.8232
            15  O1a O     4.1248   -8.8128
            16  C8x C     9.1489   -9.2439
            17  C8x C     8.4351   -7.9956
            18  C8x C     9.8696   -8.8301
            19  C8x C     9.1558   -7.5852
            20  C8y C     9.8731   -8.0025
            21  O1a O    10.5903   -7.5921
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    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   20  21 1
            21    7  11 2
            22    9  12 2
            23   19  20 1


entry: C05904
formula: C15H11O5
name:
--- 
- Pelargonidin
- 3,5,7-Trihydroxy-2-(4-hydroxyphenyl)benzopyrylium chloride
- 3,4',5,7-Tetrahydroxyflavylium chloride
- Pelargonidin chloride
- Pelargonidol chloride

kcf:
ATOM        20
            1   C8y C    -1.0241   -0.8000
            2   C8y C    -1.0241    0.0276
            3   C8x C    -0.3103   -1.2138
            4   C8y C    -1.7552   -1.2138
            5   O2x O    -0.3103    0.4241 #+
            6   C8x C    -1.7552    0.4241
            7   C8y C     0.3862   -0.8000
            8   C8x C    -2.4724   -0.8000
            9   O1a O    -1.7552   -2.0483
            10  C8y C     0.3862    0.0276
            11  C8y C    -2.4724    0.0276
            12  O1a O     1.1000   -1.2138
            13  C8y C     1.1000    0.4241
            14  O1a O    -3.1897    0.4241
            15  C8x C     1.8276    0.0276
            16  C8x C     1.1000    1.2586
            17  C8x C     2.5414    0.4241
            18  C8x C     1.8276    1.6724
            19  C8y C     2.5414    1.2586
            20  O1a O     3.2621    1.6724
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12   10  13 1
            13   11  14 1
            14   13  15 1
            15   13  16 2
            16   15  17 2
            17   16  18 1
            18   17  19 1
            19   19  20 1
            20    7  10 2
            21    8  11 1
            22   18  19 2


entry: C05905
formula: C15H11O6
name:
--- 
- Cyanidin
- 3,3',4',5,7-Pentahydroxyflavylium chloride
- Chlorure de 3,3',4',5,7-pentahydroxyflavylium
- 3,3',4',5,7-Pentahydroxyflavyliumchlorid
- 2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-1-benzopyrylium chloride
- 3,3',4',5,7-Pentahydroxy-2-phenylbenzopyrylium chloride
- Cyanidin chloride
- Cyanidine
- Cyanidol
- Cyanidol chloride
- IdB 1027

kcf:
ATOM        21
            1   C8y C     0.2310    0.0276
            2   C8y C     0.9483    0.4241
            3   O2x O    -0.4655    0.4241 #+
            4   C8y C     0.2310   -0.8000
            5   C8x C     1.6724    0.0276
            6   C8x C     0.9483    1.2586
            7   C8y C    -1.1793    0.0276
            8   C8x C    -0.4655   -1.2172
            9   O1a O     0.9483   -1.2172
            10  C8y C     2.3862    0.4241
            11  C8x C     1.6724    1.6724
            12  C8y C    -1.1793   -0.8000
            13  C8x C    -1.9103    0.4241
            14  C8y C     2.3862    1.2586
            15  O1a O     3.0966    0.0034
            16  C8y C    -1.9103   -1.2172
            17  C8y C    -2.6276    0.0276
            18  O1a O     3.1069    1.6724
            19  C8x C    -2.6276   -0.8000
            20  O1a O    -1.9103   -2.0483
            21  O1a O    -3.3448    0.4241
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13   10  14 1
            14   10  15 1
            15   12  16 1
            16   13  17 2
            17   14  18 1
            18   16  19 2
            19   16  20 1
            20   17  21 1
            21    8  12 2
            22   11  14 2
            23   17  19 1


entry: C05906
formula: C15H14O7
name:
--- 
- Leucocyanidin
- 2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,4,5,7-tetrol
- 3,3',4,4',5,7-Flavanhexol
- 3,4-Cyanidiol
- Leucoanthocyanidol
- Leucocianidol
- Leucocyanidol
- Leukocyanidine
- Procyanidol
- Resivit
- 2,3-trans-3,4-cis-Leucocyanidin

kcf:
ATOM        22
            1   C8y C    -1.5621    0.5177
            2   C8y C    -1.5586    1.2659
            3   C1y C    -0.9138    0.1384
            4   C8y C    -2.2069    0.1418
            5   O2x O    -0.9069    1.6384
            6   C8x C    -2.2069    1.6418
            7   C1y C    -0.2621    0.5108
            8   O1a O    -0.9172   -0.6099
            9   C8x C    -2.8552    0.5177
            10  O1a O    -2.2138   -0.6099
            11  C1y C    -0.2586    1.2625
            12  C8y C    -2.8552    1.2659
            13  O1a O     0.3828    0.1384
            14  C8y C     0.3862    1.6418
            15  O1a O    -3.5069    1.6418
            16  C8x C     1.0310    1.2659
            17  C8x C     0.3862    2.3901
            18  C8y C     1.6793    1.6384
            19  C8x C     1.0345    2.7591
            20  C8y C     1.6793    2.3866
            21  O1a O     2.3241    1.2659
            22  O1a O     2.3241    2.7660
BOND        24
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1 #Up
            13   11  14 1 #Down
            14   12  15 1
            15   14  16 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 1
            23    9  12 1
            24   19  20 1


entry: C05907
name: --- - Luteoforol - 3-Deoxyleucocyanidin
formula: C15H14O6
kcf:
ATOM        21
            1   C8y C     1.6279   -9.4198
            2   C8y C     1.6245  -10.1681
            3   O2x O     2.2762   -9.0474
            4   C8x C     0.9762   -9.0440
            5   C1y C     2.2693  -10.5474
            6   C8y C     0.9762  -10.5440
            7   C1y C     2.9245   -9.4267
            8   C8y C     0.3279   -9.4198
            9   C1x C     2.9210  -10.1750
            10  O1a O     2.2658  -11.2957
            11  C8x C     0.3279  -10.1681
            12  O1a O     0.9693  -11.2957
            13  C8y C     3.5693   -9.0440
            14  O1a O    -0.3238   -9.0440
            15  C8x C     4.2141   -9.4198
            16  C8x C     3.5693   -8.2991
            17  C8y C     4.8624   -9.0474
            18  C8x C     4.2176   -7.9267
            19  C8y C     4.8658   -8.3026
            20  O1a O     5.5072   -9.4198
            21  O1a O     5.5072   -7.9198
BOND        23
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10    6  11 2
            11    6  12 1
            12    7  13 1 #Down
            13    8  14 1
            14   13  15 2
            15   13  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   17  20 1
            20   19  21 1
            21    7   9 1
            22    8  11 1
            23   18  19 1


entry: C05908
formula: C15H11O7
name:
--- 
- Delphinidin
- 3,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)benzopyrylium chloride
- Chlorure de 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)benzopyrylium
- 3,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)benzopyryliumchlorid
- 3,3',4',5,5',7-Hexahydroxy-2-phenylbenzopyrylium chloride
- 3,3',4',5,5',7-Hexahydroxyflavylium chloride
- Delfinidol chloride
- Delphinidin chloride
- Delphinidine
- Delphinidol
- Ephdine
- IdB 1056

kcf:
ATOM        22
            1   C8y C     0.1621   -0.0966
            2   C8y C     0.8759    0.3172
            3   O2x O    -0.5483    0.3172 #+
            4   C8y C     0.1586   -0.9207
            5   C8x C     0.8759    1.1414
            6   C8x C     1.5931   -0.0966
            7   C8y C    -1.2655   -0.0897
            8   C8x C    -0.5586   -1.3310
            9   O1a O     0.8724   -1.3379
            10  C8y C     1.5931    1.5552
            11  C8y C     2.3034    0.3172
            12  C8y C    -1.2690   -0.9172
            13  C8x C    -1.9793    0.3207
            14  C8y C     2.3034    1.1414
            15  O1a O     1.5931    2.3793
            16  O1a O     3.0207   -0.0931
            17  C8y C    -1.9793   -1.3276
            18  C8y C    -2.6931   -0.0897
            19  O1a O     3.0207    1.5552
            20  C8x C    -2.6931   -0.9172
            21  O1a O    -1.9759   -2.1517
            22  O1a O    -3.4103    0.3207
BOND        24
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 2
            13   10  14 2
            14   10  15 1
            15   11  16 1
            16   12  17 2
            17   13  18 1
            18   14  19 1
            19   17  20 1
            20   17  21 1
            21   18  22 1
            22    8  12 1
            23   11  14 1
            24   18  20 2


entry: C05909
name: --- - Leucodelphinidin
formula: C15H14O8
kcf:
ATOM        23
            1   C8y C    -2.6033    0.7951
            2   C8y C    -2.6068   -0.0358
            3   O2x O    -1.8807    1.2016
            4   C8x C    -3.3182    1.2051
            5   C1y C    -1.8876   -0.4568
            6   C8y C    -3.3182   -0.4533
            7   C1y C    -1.1658    0.7883
            8   C8y C    -4.0408    0.7951
            9   C1y C    -1.1693   -0.0427
            10  O1a O    -1.8945   -1.2807
            11  C8x C    -4.0408   -0.0358
            12  O1a O    -3.3286   -1.2807
            13  C8y C    -0.4536    1.2051
            14  O1a O    -4.7557    1.2051
            15  O1a O    -0.4570   -0.4568
            16  C8x C     0.2613    0.7951
            17  C8x C    -0.4501    2.0324
            18  C8y C     0.9805    1.2016
            19  C8y C     0.2648    2.4466
            20  C8y C     0.9805    2.0290
            21  O1a O     1.6885    0.7951
            22  O1a O     0.2579    3.2775
            23  O1a O     1.6885    2.4535
BOND        25
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 2
            11    6  12 1
            12    7  13 1 #Down
            13    8  14 1
            14    9  15 1 #Up
            15   13  16 2
            16   13  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   18  21 1
            21   19  22 1
            22   20  23 1
            23    7   9 1
            24    8  11 1
            25   19  20 1


entry: C05911
name: --- - Pentahydroxyflavanone - Dihydrotricetin
formula: C15H12O7
kcf:
ATOM        22
            1   C8y C    -1.9424   -2.9876
            2   C8y C    -1.9424   -2.1773
            3   C5x C    -1.2217   -3.4014
            4   C8y C    -2.6527   -3.4083
            5   O2x O    -1.2286   -1.7635
            6   C8x C    -2.6596   -1.7704
            7   C1x C    -0.5044   -2.9807
            8   O5x O    -1.2182   -4.2324
            9   C8x C    -3.3803   -3.0221
            10  O1a O    -2.6527   -4.2393
            11  C1y C    -0.5044   -2.1531
            12  C8y C    -3.3906   -2.1842
            13  C8y C     0.1783   -1.7462
            14  O1a O    -4.1044   -1.7807
            15  C8x C     0.1783   -0.9290
            16  C8x C     0.9025   -2.1428
            17  C8y C     0.9128   -0.5014
            18  C8y C     1.6197   -1.7324
            19  C8y C     1.6301   -0.9152
            20  O1a O     0.8887    0.3296
            21  O1a O     2.3301   -2.1497
            22  O1a O     2.3473   -0.4945
BOND        24
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 2
            12   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   17  20 1
            20   18  21 1
            21   19  22 1
            22    7  11 1
            23    9  12 1
            24   18  19 1


entry: C05912
name: --- - (3Z)-Phycoerythrobilin
formula: C33H38N4O6
kcf:
ATOM        43
            1   C8y C     9.4626  -10.2290
            2   C8y C    10.1350  -10.7152
            3   C2b C     8.7488  -10.6428
            4   N4x N     9.7109   -9.4359
            5   C8y C    10.8109  -10.2221
            6   C1b C    10.1385  -11.5393
            7   C2y C     8.0350  -10.2324
            8   C8y C    10.5523   -9.4221
            9   C1a C    11.5971  -10.4738
            10  C2y C     7.3661  -10.7186
            11  N2x N     7.8316   -9.4152
            12  C2b C    10.9661   -8.7014
            13  C2y C     6.6902  -10.2255
            14  C1b C     7.3661  -11.5428
            15  C2y C     6.9523   -9.4324
            16  C2y C    10.5454   -7.9807
            17  C1a C     5.9040  -10.4773
            18  C1b C     6.6557  -11.9566
            19  C1b C     6.5350   -8.7049
            20  C2y C    10.7971   -7.1911
            21  N1x N     9.7109   -7.9807
            22  C6a C     6.6557  -12.7807
            23  C1y C     6.9557   -7.9876
            24  C1y C    10.1247   -6.7117
            25  C2b C    11.5799   -6.9324
            26  C5x C     9.4661   -7.1911
            27  O6a O     5.9419  -13.1945
            28  O6a O     7.3695  -13.1911
            29  C2y C     6.7040   -7.1980
            30  N1x N     7.7867   -7.9876
            31  C1a C    10.1247   -5.8842
            32  C1a C    12.1971   -7.4842
            33  O5x O     8.9902   -6.5842
            34  C2y C     7.3730   -6.7152
            35  C1a C     5.9247   -6.9359
            36  C5x C     8.0385   -7.1980
            37  C2b C     7.3764   -5.8876
            38  O5x O     8.4936   -6.5566
            39  C2a C     8.0936   -5.4807
            40  C1b C    10.8548  -11.9488
            41  C6a C    10.8583  -12.7738
            42  O6a O    11.5745  -13.1832
            43  O6a O    10.1455  -13.1893
BOND        46
            1     2   6 1
            2     3   7 2
            3     4   8 1
            4     5   9 1
            5     7  10 1
            6     7  11 1
            7     8  12 1
            8    10  13 2
            9    10  14 1
            10   11  15 2
            11   12  16 2
            12   13  17 1
            13   14  18 1
            14   15  19 1
            15   16  20 1
            16   16  21 1
            17   18  22 1
            18   19  23 1
            19   20  24 1
            20   20  25 2
            21   21  26 1
            22   22  27 1
            23   22  28 2
            24   23  29 1
            25   23  30 1
            26   24  31 1 #Down
            27   25  32 1
            28   26  33 2
            29   29  34 2
            30   29  35 1
            31   30  36 1
            32   34  37 1
            33   36  38 2
            34   37  39 2
            35    5   8 2
            36   13  15 1
            37   24  26 1
            38   34  36 1
            39    6  40 1
            40    1   2 2
            41   40  41 1
            42    1   3 1
            43   41  42 2
            44    1   4 1
            45   41  43 1
            46    2   5 1


entry: C05913
name: --- - (3Z)-Phytochromobilin
formula: C33H36N4O6
kcf:
ATOM        43
            1   C8y C     9.3793   -7.0624
            2   C8y C    10.0517   -7.5486
            3   C2b C     8.6655   -7.4762
            4   N4x N     9.6276   -6.2693
            5   C8y C    10.7276   -7.0555
            6   C1b C    10.0552   -8.3727
            7   C2y C     7.9517   -7.0658
            8   C8y C    10.4690   -6.2555
            9   C1a C    11.5138   -7.3072
            10  C2y C     7.2828   -7.5520
            11  N2x N     7.7483   -6.2486
            12  C2b C    10.8828   -5.5348
            13  C2y C     6.6069   -7.0589
            14  C1b C     7.2828   -8.3762
            15  C2y C     6.8690   -6.2658
            16  C2y C    10.4621   -4.8141
            17  C1a C     5.8207   -7.3107
            18  C1b C     6.5724   -8.7900
            19  C2b C     6.4517   -5.5383
            20  C2y C    10.7138   -4.0245
            21  N1x N     9.6276   -4.8141
            22  C6a C     6.5724   -9.6141
            23  C2y C     6.8724   -4.8210
            24  C1y C    10.0414   -3.5451
            25  C2b C    11.4966   -3.7658
            26  C5x C     9.3828   -4.0245
            27  O6a O     5.8586  -10.0279
            28  O6a O     7.2862  -10.0245
            29  C2y C     6.6207   -4.0314
            30  N1x N     7.7034   -4.8210
            31  C1a C    10.0414   -2.7176
            32  C1a C    12.1138   -4.3176
            33  O5x O     8.9069   -3.4176
            34  C2y C     7.2897   -3.5486
            35  C1a C     5.8414   -3.7693
            36  C5x C     7.9552   -4.0314
            37  C2b C     7.2931   -2.7210
            38  O5x O     8.4103   -3.3900
            39  C2a C     8.0103   -2.3141
            40  C1b C    10.7714   -8.7821
            41  C6a C    10.7749   -9.6071
            42  O6a O    11.4911  -10.0166
            43  O6a O    10.0622  -10.0227
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 1
            21   20  25 2
            22   21  26 1
            23   22  27 1
            24   22  28 2
            25   23  29 1
            26   23  30 1
            27   24  31 1 #Down
            28   25  32 1
            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: C05914
name: --- - Bathorhodopsin
formula: C20H28R
kcf:
ATOM        21
            1   C2y C    -1.9759   -0.1241
            2   C1z C    -2.6897    0.2897
            3   C2y C    -1.9724   -0.9552
            4   C2b C    -1.2655    0.2897
            5   C1x C    -3.4103   -0.1241
            6   C1a C    -1.9759    0.7103
            7   C1a C    -3.4138    0.7034
            8   C1x C    -2.6897   -1.3690
            9   C1a C    -1.2586   -1.3690
            10  C2b C    -0.5483   -0.1207
            11  C1x C    -3.4103   -0.9552
            12  C2c C     0.1690    0.2931
            13  C2b C     0.8862   -0.1172
            14  C1a C     0.1690    1.1241
            15  C2b C     1.6035    0.3000
            16  C2b C     2.3207   -0.1103
            17  C2c C     3.0345    0.3034
            18  C2b C     3.7483   -0.1069
            19  C1a C     3.0345    1.1345
            20  C2b C     4.4655    0.3103
            21  R   R     5.1828   -0.1034
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: C05916
name: --- - Metarhodopsin
formula: C20H28R
kcf:
ATOM        21
            1   C2y C    -1.9759   -0.1276
            2   C1z C    -2.6897    0.2862
            3   C2y C    -1.9724   -0.9552
            4   C2b C    -1.2655    0.2862
            5   C1x C    -3.4103   -0.1276
            6   C1a C    -3.4138    0.7034
            7   C1a C    -1.9759    0.7069
            8   C1x C    -2.6897   -1.3724
            9   C1a C    -1.2586   -1.3690
            10  C2b C    -0.5483   -0.1241
            11  C1x C    -3.4103   -0.9552
            12  C2c C     0.1690    0.2931
            13  C2b C     0.8862   -0.1172
            14  C1a C     0.1690    1.1241
            15  C2b C     1.6035    0.2966
            16  C2b C     2.3207   -0.1138
            17  C2c C     3.0345    0.3034
            18  C2b C     3.7483   -0.1103
            19  C1a C     3.0345    1.1310
            20  C2b C     4.4655    0.3069
            21  R   R     5.1828   -0.0655
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: C05917
name: --- - Iodopsin
formula: C20H28R
kcf:
ATOM        21
            1   C2y C    -1.7000    0.3586
            2   C1z C    -2.4207    0.7759
            3   C2y C    -1.7000   -0.4690
            4   C2b C    -0.9862    0.7724
            5   C1x C    -3.1379    0.3586
            6   C1a C    -3.1414    1.1931
            7   C1a C    -1.7069    1.1966
            8   C1x C    -2.4207   -0.8828
            9   C1a C    -0.9897   -0.8828
            10  C2b C    -0.2690    0.3552
            11  C1x C    -3.1379   -0.4690
            12  C2c C     0.4483    0.7690
            13  C2b C     1.1621    0.3517
            14  C1a C     0.4414    1.5966
            15  C2b C     1.8793    0.7655
            16  C2b C     2.5966    0.3483
            17  C2c C     2.5931   -0.4828
            18  C2b C     3.3034   -0.9000
            19  C1a C     1.8724   -0.8897
            20  C2b C     3.3000   -1.7276
            21  R   R     4.0138   -2.1414
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: C05918
formula: C20H26O
name:
--- 
- all-trans-Dehydroretinal
- Dehydroretinaldehyde
- Dehydroretinaldehyd
- (all-E)-3,7-Dimethyl-9-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)- 2,4,6,8-nonatetraenal
- alpha-Retinene
- 3,4-Didehydroretinal
- 3-Dehydroretinal
- all-trans-3-Dehydroretinal
- 3-Dehydroretinaldehyde
- all-trans-3,4-Dehydroretinal
- Dehydroretinal
- Retinene 2
- trans-3-Dehydroretinal
- Vitamin A2 aldehyde

kcf:
ATOM        21
            1   C2y C    -1.7793   -0.1241
            2   C1z C    -2.4310    0.2517
            3   C2y C    -1.7793   -0.8759
            4   C2b C    -1.1379    0.2552
            5   C1x C    -3.0793   -0.1241
            6   C1a C    -3.0828    0.6241
            7   C1a C    -1.7897    0.6310
            8   C2x C    -2.4310   -1.2483
            9   C1a C    -1.1379   -1.2483
            10  C2b C    -0.4897   -0.1103
            11  C2x C    -3.0793   -0.8759
            12  C2c C     0.1517    0.2690
            13  C2b C     0.8034   -0.1000
            14  C1a C     0.1483    1.0172
            15  C2b C     1.4448    0.2793
            16  C2b C     2.0966   -0.0862
            17  C2c C     2.7414    0.2931
            18  C2b C     3.3862   -0.0828
            19  C1a C     2.7379    1.0414
            20  C4a C     4.0310    0.2966
            21  O4a O     4.6793   -0.0793
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 2


entry: C05919
name: --- - 11-cis-Dehydroretinal
formula: C20H26O
kcf:
ATOM        21
            1   C2y C    -1.4724    0.3034
            2   C1z C    -2.1207    0.6793
            3   C2y C    -1.4724   -0.4448
            4   C2b C    -0.8276    0.6828
            5   C1x C    -2.7724    0.3034
            6   C1a C    -2.7759    1.0552
            7   C1a C    -1.4793    1.0586
            8   C2x C    -2.1207   -0.8207
            9   C1a C    -0.8276   -0.8207
            10  C2b C    -0.1793    0.3172
            11  C2x C    -2.7724   -0.4448
            12  C2c C     0.4621    0.6966
            13  C2b C     1.1138    0.3310
            14  C1a C     0.4586    1.4483
            15  C2b C     1.7552    0.7103
            16  C2b C     2.4035    0.3414
            17  C2c C     2.4000   -0.4069
            18  C2b C     3.0448   -0.7828
            19  C1a C     1.7483   -0.7793
            20  C4a C     3.0414   -1.5310
            21  O4a O     2.3931   -1.9035
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 2


entry: C05920
name: --- - Porphyropsin
formula: C20H26R
kcf:
ATOM        21
            1   C2y C    -1.7000    0.3586
            2   C1z C    -2.4207    0.7724
            3   C2y C    -1.7000   -0.4690
            4   C2b C    -0.9862    0.7690
            5   C1x C    -3.1379    0.3586
            6   C1a C    -3.1414    1.1897
            7   C1a C    -1.7069    1.1931
            8   C2x C    -2.4207   -0.8862
            9   C1a C    -0.9897   -0.8862
            10  C2b C    -0.2690    0.3552
            11  C2x C    -3.1379   -0.4690
            12  C2c C     0.4448    0.7655
            13  C2b C     1.1621    0.3517
            14  C1a C     0.4414    1.5931
            15  C2b C     1.8793    0.7586
            16  C2b C     2.5966    0.3448
            17  C2c C     2.5931   -0.4862
            18  C2b C     3.3034   -0.8966
            19  C1a C     1.8724   -0.8931
            20  C2b C     3.3000   -1.7276
            21  R   R     4.0138   -2.0966
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 2


entry: C05921
name: --- - Biotinyl-5'-AMP
formula: C20H28N7O9PS
kcf:
ATOM        38
            1   N4y N     4.1207    0.4966
            2   C8y C     3.4069    0.7310
            3   C1y C     3.6414   -0.7448
            4   C8x C     4.5621    1.1035
            5   C8y C     3.4103    1.4793
            6   N5x N     2.7621    0.3552
            7   O2x O     3.0345   -0.3034
            8   C1y C     3.4069   -1.4586
            9   N5x N     4.1241    1.7069
            10  C8y C     2.7621    1.8552
            11  C8x C     2.1138    0.7276
            12  C1y C     2.4276   -0.7448
            13  C1y C     2.6586   -1.4586
            14  O1a O     3.5966   -2.1793
            15  N5x N     2.1138    1.4793
            16  N1a N     2.7552    2.6034
            17  C1b C     1.8897   -0.2103
            18  O1a O     2.4586   -2.1793
            19  O2b O     1.1069   -0.4931
            20  P1b P     0.3586   -0.4931
            21  O7a O    -0.3931   -0.4931
            22  O1c O     0.3552    0.2586
            23  O3b O     0.3552   -1.2414
            24  C7a C    -1.0414   -0.8621
            25  C1b C    -1.6862   -0.4862
            26  O7a O    -1.0448   -1.6138
            27  C1b C    -2.3379   -0.8586
            28  C1b C    -2.9828   -0.4828
            29  C1b C    -3.6345   -0.8552
            30  C1y C    -4.2759   -0.4828
            31  C1y C    -4.2724    0.2690
            32  S2x S    -4.9276   -0.8552
            33  C1y C    -5.5724    0.2759
            34  N1x N    -4.2586    1.0345
            35  C1x C    -5.5759   -0.4759
            36  N1x N    -5.5724    1.0345
            37  C5x C    -4.9138    1.4138
            38  O5x O    -4.9207    2.1621
BOND        42
            1     1   2 1
            2     3   1 1 #Up
            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 2
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 1
            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 2
            26   25  27 1
            27   27  28 1
            28   28  29 1
            29   30  29 1 #Down
            30   30  31 1
            31   30  32 1
            32   31  33 1
            33   31  34 1
            34   32  35 1
            35   33  36 1
            36   34  37 1
            37   37  38 2
            38    5   9 1
            39   11  15 2
            40   12  13 1
            41   33  35 1
            42   36  37 1


entry: C05922
name: --- - Formamidopyrimidine nucleoside triphosphate
formula: C10H18N5O15P3
kcf:
ATOM        33
            1   C8y C     2.6414    0.4034
            2   C8y C     2.6414    1.1517
            3   N1b N     2.0000    0.0276
            4   N5x N     3.2931    0.0276
            5   C8y C     3.2931    1.5276
            6   N1b N     2.0000    1.5310
            7   C1y C     1.5207   -0.8000
            8   C8y C     3.9414    0.4034
            9   N4x N     3.9414    1.1517
            10  O5x O     3.3000    2.2759
            11  C4a C     1.3552    1.1552
            12  O2x O     0.9138   -0.3586
            13  C1y C     1.2862   -1.5138
            14  N1a N     4.5931    0.0310
            15  O4a O     0.7069    1.5345
            16  C1y C     0.3069   -0.8000
            17  C1y C     0.5379   -1.5138
            18  O1a O     1.6552   -2.1586
            19  C1b C    -0.0759   -0.1483
            20  O1a O     0.1552   -2.1586
            21  O2b O    -0.8241   -0.1483
            22  P1b P    -1.5759   -0.1448
            23  O2c O    -2.3241   -0.1379
            24  O1c O    -1.5793    0.6069
            25  O3b O    -1.5793   -0.8931
            26  P1b P    -3.0759   -0.1345
            27  O2c O    -3.8241   -0.1310
            28  O1c O    -3.0793    0.6138
            29  O3b O    -3.0793   -0.8862
            30  P1b P    -4.5759   -0.1276
            31  O1c O    -5.3241   -0.1276
            32  O1c O    -4.5793    0.6241
            33  O3b O    -4.5793   -0.8759
BOND        34
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     7   3 1 #Up
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1
            14   11  15 2
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   16  19 1 #Up
            19   17  20 1 #Down
            20   19  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   23  26 1
            26   26  27 1
            27   26  28 1
            28   26  29 2
            29   27  30 1
            30   30  31 1
            31   30  32 1
            32   30  33 2
            33    8   9 1
            34   16  17 1


entry: C05923
name: --- - 2,5-Diaminopyrimidine nucleoside triphosphate
formula: C9H18N5O14P3
kcf:
ATOM        31
            1   C1y C     1.7345   -0.7828
            2   O2x O     1.0690   -0.3000
            3   N1b N     2.2586    0.1276
            4   C1y C     1.4828   -1.5586
            5   C1y C     0.4103   -0.7828
            6   C8y C     2.9690    0.5345
            7   C1y C     0.6621   -1.5586
            8   O1a O     1.8828   -2.2724
            9   C1b C    -0.0103   -0.0655
            10  C8y C     2.9690    1.3552
            11  N5x N     3.6724    0.1276
            12  O1a O     0.2414   -2.2724
            13  O2b O    -0.8310   -0.0655
            14  C8y C     3.6724    1.7690
            15  N1a N     2.2552    1.7690
            16  C8y C     4.3862    0.5345
            17  P1b P    -1.6517   -0.0621
            18  N4x N     4.3862    1.3552
            19  O5x O     3.6793    2.5828
            20  N1a N     5.0966    0.1310
            21  O2c O    -2.4690   -0.0586
            22  O1c O    -1.6552    0.7621
            23  O3b O    -1.6552   -0.8828
            24  P1b P    -3.2897   -0.0517
            25  O2c O    -4.1103   -0.0483
            26  O1c O    -3.2931    0.7690
            27  O3b O    -3.2931   -0.8759
            28  P1b P    -4.9310   -0.0448
            29  O1c O    -5.7517   -0.0448
            30  O1c O    -4.9345    0.7793
            31  O3b O    -4.9345   -0.8655
BOND        32
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1 #Up
            9     6  10 2
            10    6  11 1
            11    7  12 1 #Down
            12    9  13 1
            13   10  14 1
            14   10  15 1
            15   11  16 2
            16   13  17 1
            17   14  18 1
            18   14  19 2
            19   16  20 1
            20   17  21 1
            21   17  22 1
            22   17  23 2
            23   21  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31    5   7 1
            32   16  18 1


entry: C05924
name: --- - Molybdopterin
formula: C10H14N5O6PS2
comment:
Ref.1. Annu. Rev. Biochem. 66, 233-267 2. J Biol Chem 1992 May25; 267 (15): 10199-202, PMID: 1587808

kcf:
ATOM        24
            1   S1a S     5.2658  -11.0897
            2   S1a S     6.6711  -11.9210
            3   C2y C     5.2589  -11.8961
            4   C2y C     5.9654  -12.3211
            5   C1y C     4.5608  -12.3177
            6   C1y C     5.9585  -13.1421
            7   C1y C     4.5573  -13.1387
            8   N1x N     3.8356  -11.8927
            9   C1b C     6.6573  -13.5518
            10  N1x N     3.8287  -13.5388
            11  C8y C     3.1340  -12.3108
            12  O2b O     7.3699  -13.1559
            13  C8y C     3.1306  -13.1318
            14  C8y C     2.4241  -11.8892
            15  P1b P     8.0917  -13.5691
            16  N5x N     2.4241  -13.5353
            17  N4x N     1.7142  -12.3108
            18  O5x O     2.4172  -11.0793
            19  O1c O     8.5014  -12.8676
            20  O3b O     8.7940  -14.0011
            21  O1c O     7.5583  -14.4177
            22  C8y C     1.7142  -13.1318
            23  N1a N     1.0093  -13.5319
            24  O2x O     5.2433  -13.5477
BOND        26
            1     1   3 1
            2     2   4 1
            3     3   5 1
            4     4   6 1
            5     5   7 1
            6     5   8 1
            7     6   9 1
            8     7  10 1
            9     8  11 1
            10    9  12 1
            11   10  13 1
            12   11  14 1
            13   12  15 1
            14   13  16 1
            15   14  17 1
            16   14  18 2
            17   15  19 1
            18   15  20 2
            19   15  21 1
            20   16  22 2
            21   22  23 1
            22    3   4 2
            23   11  13 2
            24   17  22 1
            25    6  24 1
            26   24   7 1


entry: C05925
formula: C9H14N5O7P
name:
--- 
- Dihydroneopterin phosphate
- 2-Amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine phosphate

kcf:
ATOM        22
            1   C8y C     7.2915  -11.9089
            2   C8y C     7.2915  -11.0738
            3   N2x N     6.5766  -12.3223
            4   C8y C     8.0141  -12.3223
            5   N1x N     6.5766  -10.6639
            6   N5x N     8.0141  -10.6639
            7   C2y C     5.8574  -11.9089
            8   N4x N     8.7290  -11.9089
            9   O5x O     8.0030  -13.1497
            10  C1x C     5.8574  -11.0738
            11  C8y C     8.7290  -11.0738
            12  C1c C     5.1349  -12.3189
            13  N1a N     9.4447  -10.6605
            14  C1c C     4.4165  -11.9013
            15  O1a O     5.1315  -13.1462
            16  C1b C     3.6974  -12.3120
            17  O1a O     4.4130  -11.0704
            18  O2b O     3.6940  -13.1428
            19  P1b P     2.8630  -13.1428
            20  O1c O     2.0357  -13.1393
            21  O1c O     2.8596  -12.3120
            22  O3b O     2.8596  -13.9703
BOND        23
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 1
            15   14  16 1
            16   14  17 1
            17   16  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 1
            21   19  22 2
            22    7  10 1
            23    8  11 1


entry: C05926
formula: C9H11N5O4
name:
--- 
- Neopterin
- "[S-(R*,S*)]-2-amino-6-(1,2,3-trihydroxypropyl)-1H-pteridin-4-one"
- "[S-(R*,S*)]-2-amino-6-(1,2,3-trihydroxypropyl)-1H-pteridine-4-one"
- "[S-(R*,S*)]-2-Amino-6-(1,2,3-trihydroxypropyl)-1H-pteridin-4-on"
- 6-(D-erythro-1,2,3-Trihydroxypropyl)pterin
- 6-D-erythro-Neopterin
- D-erythro-Neopterin
- D-Neopterin

kcf:
ATOM        18
            1   C8y C    -0.7207   -0.5379
            2   C8y C    -0.7172    0.2138
            3   N5x N    -0.0690   -0.9207
            4   N5x N    -1.3724   -0.9172
            5   N5x N    -0.0621    0.5862
            6   C8y C    -1.3724    0.5897
            7   C8x C     0.5862   -0.5483
            8   C8y C    -2.0276   -0.5414
            9   C8y C     0.5897    0.2069
            10  N4x N    -2.0276    0.2138
            11  O5x O    -1.3793    1.3414
            12  N1a N    -2.6759   -0.9138
            13  C1c C     1.2379    0.5793
            14  C1c C     1.8828    0.2034
            15  O1a O     1.2310    1.3276
            16  C1b C     1.8793   -0.5483
            17  O1a O     2.5276    0.5828
            18  O1a O     2.4966   -0.9172
BOND        19
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     6  10 1
            10    6  11 2
            11    8  12 1
            12    9  13 1
            13   13  14 1
            14   13  15 1 #Down
            15   14  16 1
            16   14  17 1 #Up
            17   16  18 1
            18    7   9 1
            19    8  10 1


entry: C05927
name: --- - 7,8-Dihydromethanopterin
formula: C30H43N6O16P
kcf:
ATOM        53
            1   C8y C     2.4566   -7.4284
            2   C8y C     2.4566   -8.2669
            3   N2x N     3.1818   -7.0074
            4   C8y C     1.7315   -7.0185
            5   N1x N     3.1893   -8.6810
            6   N5x N     1.7315   -8.6845
            7   C2y C     3.9103   -7.4284
            8   N4x N     1.0285   -7.4284
            9   O5x O     1.7315   -6.1945
            10  C1y C     3.9180   -8.2669
            11  C8y C     1.0285   -8.2669
            12  C1c C     4.6210   -7.0109
            13  C1a C     4.6320   -8.6734
            14  N1a N     0.3280   -8.6699
            15  N1b N     5.3350   -7.4174
            16  C1a C     4.6355   -6.2091
            17  C8y C     6.0516   -7.0115
            18  C8x C     6.0516   -6.1841
            19  C8x C     6.7581   -7.4324
            20  C8x C     6.7581   -5.7699
            21  C8x C     7.4832   -7.0115
            22  C8y C     7.4832   -6.1841
            23  C1b C     8.2014   -5.7699
            24  C1c C     8.9113   -6.1764
            25  C1c C     9.6220   -5.7665
            26  O1a O     8.9113   -7.0004
            27  C1c C    10.3361   -6.1764
            28  O1a O     9.6220   -4.9426
            29  C1b C    11.0536   -5.7665
            30  O1a O    10.3395   -6.9970
            31  O2a O    11.7642   -6.1730
            32  C1y C    12.5440   -5.9165
            33  O2x O    13.2145   -6.3962
            34  C1y C    12.8004   -5.1367
            35  C1y C    13.8733   -5.9199
            36  C1y C    13.6279   -5.1402
            37  O1a O    12.3172   -4.4628
            38  C1b C    14.6496   -6.1764
            39  O1a O    14.1152   -4.4628
            40  O2b O    14.8259   -6.9859
            41  P1b P    15.6422   -6.9859
            42  O2b O    16.4697   -6.9859
            43  O1c O    15.6422   -6.1620
            44  O3b O    15.6422   -7.8099
            45  C1c C    17.2536   -7.2458
            46  C1b C    17.4181   -8.0553
            47  C6a C    17.8689   -6.7039
            48  C1b C    16.8029   -8.5973
            49  O6a O    18.6561   -6.9603
            50  O6a O    17.7036   -5.8909
            51  C6a C    16.9681   -9.4026
            52  O6a O    16.3487   -9.9556
            53  O6a O    17.7478   -9.6667
BOND        56
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12   10  13 1 #Down
            13   11  14 1
            14   12  15 1
            15   12  16 1 #Up
            16   15  17 1
            17   17  18 1
            18   17  19 2
            19   18  20 2
            20   19  21 1
            21   20  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   24  26 1 #Up
            26   25  27 1
            27   25  28 1 #Down
            28   27  29 1
            29   27  30 1 #Up
            30   29  31 1
            31   32  31 1 #Down
            32   32  33 1
            33   32  34 1
            34   33  35 1
            35   34  36 1
            36   34  37 1 #Down
            37   35  38 1 #Up
            38   36  39 1 #Down
            39   38  40 1
            40   40  41 1
            41   41  42 1
            42   41  43 1
            43   41  44 2
            44   42  45 1
            45   45  46 1
            46   45  47 1 #Down
            47   46  48 1
            48   47  49 1
            49   47  50 2
            50   48  51 1
            51   51  52 1
            52   51  53 2
            53    7  10 1
            54    8  11 1
            55   21  22 2
            56   35  36 1


entry: C05928
name: --- - 10-Formyltetrahydrofolyl L-glutamate - 10-Formyl-THF-L-glutamate
formula: C25H30N8O10
kcf:
ATOM        43
            1   C8y C    -4.3759   -0.4034
            2   C8y C    -4.3724   -1.1138
            3   N1x N    -3.7621   -0.0483
            4   C8y C    -4.9862   -0.0517
            5   N1x N    -3.7552   -1.4655
            6   N5x N    -4.9862   -1.4690
            7   C1y C    -3.1483   -0.4000
            8   N4x N    -5.6000   -0.4034
            9   O5x O    -4.9931    0.6586
            10  C1x C    -3.1414   -1.1069
            11  C8y C    -5.6000   -1.1138
            12  C1b C    -2.5414   -0.0448
            13  N1a N    -6.2103   -1.4690
            14  N1c N    -1.9241   -0.4000
            15  C8y C    -1.3172   -0.0414
            16  C4a C    -1.9310   -1.1069
            17  C8x C    -1.3172    0.6655
            18  C8x C    -0.7000   -0.3931
            19  O4a O    -1.3172   -1.4621
            20  C8x C    -0.7069    1.0241
            21  C8x C    -0.0897   -0.0345
            22  C8y C    -0.0931    0.6759
            23  C5a C     0.5138    1.0241
            24  N1b N     1.1276    0.6759
            25  O5a O     0.5103    1.7345
            26  C1c C     1.7414    1.0276
            27  C1b C     2.3517    0.6793
            28  C6a C     1.7345    1.7379
            29  C1b C     2.3724   -0.0241
            30  O6a O     2.3483    2.0897
            31  O6a O     1.1207    2.0862
            32  C5a C     2.9862   -0.3655
            33  N1b N     3.5966   -0.0034
            34  O5a O     2.9931   -1.0724
            35  C1c C     4.2103   -0.3517
            36  C1b C     4.8276   -0.0034
            37  C6a C     4.2069   -1.0621
            38  C1b C     4.8379    0.7000
            39  O6a O     4.8172   -1.4172
            40  O6a O     3.5931   -1.4138
            41  C6a C     5.4586    1.0379
            42  O6a O     6.0655    0.6759
            43  O6a O     5.4655    1.7483
BOND        45
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12   11  13 1
            13   12  14 1
            14   14  15 1
            15   14  16 1
            16   15  17 2
            17   15  18 1
            18   16  19 2
            19   17  20 1
            20   18  21 2
            21   20  22 2
            22   22  23 1
            23   23  24 1
            24   23  25 2
            25   24  26 1
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   32  34 2
            34   33  35 1
            35   35  36 1
            36   35  37 1
            37   36  38 1
            38   37  39 1
            39   37  40 2
            40   38  41 1
            41   41  42 1
            42   41  43 2
            43    7  10 1
            44    8  11 1
            45   21  22 1


entry: C05929
name: --- - 10-Formyltetrahydrofolylpolyglutamate - 10-Formyl-THF-polyglutamate
formula: C25H30N8O10(C5H7NO3)n
kcf:
ATOM        52
            1   C8y C    -4.7931   -0.4276
            2   C8y C    -4.7862   -0.9862
            3   N1x N    -4.3069   -0.1483
            4   C8y C    -5.2724   -0.1483
            5   N1x N    -4.3000   -1.2655
            6   N5x N    -5.2724   -1.2655
            7   C1y C    -3.8241   -0.4241
            8   N4x N    -5.7586   -0.4276
            9   O5x O    -5.2828    0.4103
            10  C1x C    -3.8241   -0.9828
            11  C8y C    -5.7586   -0.9862
            12  C1b C    -3.3448   -0.1448
            13  N1a N    -6.2379   -1.2655
            14  N1c N    -2.8621   -0.4241
            15  C8y C    -2.3759   -0.1414
            16  C4a C    -2.8621   -0.9828
            17  C8x C    -2.3793    0.4172
            18  C8x C    -1.8931   -0.4207
            19  O4a O    -2.3793   -1.2655
            20  C8x C    -1.8966    0.7000
            21  C8x C    -1.4069   -0.1345
            22  C8y C    -1.4103    0.4241
            23  C5a C    -0.9310    0.7000
            24  N1b N    -0.4483    0.4241
            25  O5a O    -0.9345    1.2621
            26  C1c C     0.0345    0.7034
            27  C1b C     0.5207    0.4276
            28  C6a C     0.0310    1.2621
            29  C1b C     0.5310   -0.1276
            30  O6a O     0.5138    1.5414
            31  O6a O    -0.4552    1.5414
            32  C5a C     1.0207   -0.3966
            33  N1b N     1.7655   -0.1103
            34  O5a O     1.0241   -0.9552
            35  C1c C     2.2517   -0.3897
            36  C1b C     2.7310   -0.1103
            37  C6a C     2.2448   -0.9483
            38  C1b C     2.7414    0.4414
            39  O6a O     2.7310   -1.2276
            40  O6a O     1.7621   -1.2207
            41  C5a C     3.2345    0.7138
            42  N1b N     4.0172    0.4345
            43  O5a O     3.2414    1.2724
            44  C1c C     4.5034    0.7103
            45  C1b C     4.9897    0.4345
            46  C6a C     4.5000    1.2690
            47  C1b C     5.0000   -0.1207
            48  O6a O     4.9793    1.5483
            49  O6a O     4.0138    1.5448
            50  C6a C     5.4897   -0.3897
            51  O6a O     6.0379   -0.0724
            52  O6a O     5.4931   -0.9517
BOND        54
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12   11  13 1
            13   12  14 1
            14   14  15 1
            15   14  16 1
            16   15  17 2
            17   15  18 1
            18   16  19 2
            19   17  20 1
            20   18  21 2
            21   20  22 2
            22   22  23 1
            23   23  24 1
            24   23  25 2
            25   24  26 1
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   32  34 2
            34   33  35 1
            35   35  36 1
            36   35  37 1
            37   36  38 1
            38   37  39 1
            39   37  40 2
            40   38  41 1
            41   41  42 1
            42   41  43 2
            43   42  44 1
            44   44  45 1
            45   44  46 1
            46   45  47 1
            47   46  48 1
            48   46  49 2
            49   47  50 1
            50   50  51 1
            51   50  52 2
            52    7  10 1
            53    8  11 1
            54   21  22 1


entry: C05930
name: --- - Poly-L-glutamate
formula: C10H16N2O7(C5H7NO3)n
kcf:
ATOM        28
            1   C1c C    -0.5103   -0.8483
            2   N1b N    -1.1621   -0.4759
            3   C1b C     0.1379   -0.4759
            4   C6a C    -0.5138   -1.6000
            5   C5a C    -2.1621   -0.8586
            6   C1b C     0.1552    0.2655
            7   O6a O     0.2069   -1.9966
            8   O6a O    -1.2103   -2.0448
            9   C1b C    -2.8172   -0.5000
            10  O5a O    -2.1552   -1.6103
            11  C5a C     0.8103    0.6276
            12  C1b C    -2.8310    0.2448
            13  N1b N     1.8552    0.2517
            14  O5a O     0.8172    1.3759
            15  C1c C    -3.4828    0.6138
            16  C1c C     2.5069    0.6241
            17  C6a C    -3.4862    1.3655
            18  N1a N    -4.1276    0.2379
            19  C1b C     3.1552    0.2517
            20  C6a C     2.5035    1.3724
            21  O6a O    -2.7897    1.7448
            22  O6a O    -4.1345    1.7345
            23  C1b C     3.1724   -0.4897
            24  O6a O     3.2517    1.7931
            25  O6a O     1.8517    1.7448
            26  C6a C     3.8276   -0.8517
            27  O6a O     4.4690   -0.4690
            28  O6a O     3.8345   -1.6035
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    9  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   13  16 1
            16   15  17 1
            17   15  18 1
            18   16  19 1
            19   16  20 1
            20   17  21 1
            21   17  22 2
            22   19  23 1
            23   20  24 1
            24   20  25 2
            25   23  26 1
            26   26  27 1
            27   26  28 2


entry: C05931
name: --- - N-Succinyl-L-glutamate - (2S)-2-(3-Carboxypropanoylamino)pentanedioic acid
formula: C9H13NO7
kcf:
ATOM        17
            1   C1c C     0.7966   -0.5966
            2   N1b N     0.8000    0.1552
            3   C1b C     0.1483   -0.9724
            4   C6a C     1.4448   -0.9655
            5   C5a C     0.8034    0.9034
            6   C1b C    -0.5000   -0.6000
            7   O6a O     2.0897   -0.5862
            8   O6a O     1.4414   -1.7172
            9   C1b C     0.1586    1.2793
            10  O5a O     1.4483    1.2828
            11  C6a C    -1.1448   -0.9759
            12  C1b C    -0.4897    0.9034
            13  O6a O    -1.7966   -0.6000
            14  O6a O    -1.1517   -1.7241
            15  C6a C    -1.1345    1.2793
            16  O6a O    -1.7793    0.9034
            17  O6a O    -1.1379    2.0276
BOND        16
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    9  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   15  16 1
            16   15  17 2


entry: C05932
formula: C9H13NO6
name:
--- 
- N-Succinyl-L-glutamate 5-semialdehyde
- (2S)-2-(3-Carboxypropanoylamino)-5-oxopentanoic acid

kcf:
ATOM        16
            1   C1c C     0.6828   -0.6345
            2   N1b N     0.6862    0.1172
            3   C1b C     0.0379   -1.0069
            4   C6a C     1.3345   -1.0035
            5   C5a C     0.6931    0.8655
            6   C1b C    -0.6138   -0.6379
            7   O6a O     1.9793   -0.6241
            8   O6a O     1.3276   -1.7552
            9   C1b C     0.0448    1.2414
            10  O5a O     1.3379    1.2448
            11  C4a C    -1.2586   -1.0138
            12  C1b C    -0.6000    0.8655
            13  O4a O    -1.2621   -1.7621
            14  C6a C    -1.2448    1.2414
            15  O6a O    -1.8931    0.8655
            16  O6a O    -1.2517    1.9931
BOND        15
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    9  12 1
            12   11  13 2
            13   12  14 1
            14   14  15 1
            15   14  16 2


entry: C05933
name: --- - N-(omega)-Hydroxyarginine
formula: C6H14N4O3
kcf:
ATOM        13
            1   C1b C    17.3451  -14.7585
            2   C1c C    18.0628  -15.1719
            3   C1b C    16.6233  -15.1829
            4   C6a C    18.7777  -14.7551
            5   N1a N    18.0559  -15.9952
            6   C1b C    15.9083  -14.7730
            7   O6a O    19.4996  -15.1684
            8   O6a O    18.7742  -13.9318
            9   N1b N    15.1906  -15.1898
            10  C2c C    14.4723  -14.7764
            11  N1a N    13.7573  -15.1829
            12  N2b N    14.4689  -13.9497
            13  O1b O    15.1807  -13.5334
BOND        12
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     6   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12   12  13 1


entry: C05935
name: --- - 2-Oxoarginine
formula: C6H11N3O3
kcf:
ATOM        12
            1   C1b C     0.5414    0.1241
            2   C1b C    -0.1069   -0.2517
            3   C5a C     1.1862   -0.2517
            4   C1b C    -0.7517    0.1241
            5   C6a C     1.8310    0.1241
            6   O5a O     1.1828   -1.0000
            7   N1b N    -1.3966   -0.2517
            8   O6a O     2.4793   -0.2517
            9   O6a O     1.8276    0.8759
            10  C2c C    -2.0483    0.1241
            11  N1a N    -2.6966   -0.2448
            12  N2a N    -2.0517    0.8759
BOND        11
            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     5   8 1
            8     5   9 2
            9     7  10 1
            10   10  11 1
            11   10  12 2


entry: C05936
name: --- - N4-Acetylaminobutanal
formula: C6H11NO2
kcf:
ATOM        9
            1   C1b C    -0.0724   -0.2069
            2   N1b N    -0.7172    0.1655
            3   C1b C     0.5759    0.1655
            4   C5a C    -1.3621   -0.2069
            5   C1b C     1.2207   -0.2069
            6   C1a C    -2.0069    0.1655
            7   O5a O    -1.3655   -0.9586
            8   C4a C     1.8655    0.1655
            9   O4a O     1.8621    0.9172
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 2


entry: C05938
name: --- - L-4-Hydroxyglutamate semialdehyde
formula: C5H9NO4
kcf:
ATOM        10
            1   C1b C     0.1966   -0.1862
            2   C1c C    -0.4483    0.1862
            3   C1c C     0.8414    0.1862
            4   C6a C    -1.0966   -0.1862
            5   N1a N    -0.4552    0.9379
            6   C4a C     1.4862   -0.1862
            7   O1a O     0.8379    0.9379
            8   O6a O    -1.7448    0.1862
            9   O6a O    -1.1000   -0.9379
            10  O4a O     1.4828   -0.9379
BOND        9
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1 #Up
            5     3   6 1
            6     3   7 1 #Up
            7     4   8 1
            8     4   9 2
            9     6  10 2


entry: C05939
name: --- - Linatine - N-(gamma-L-Glutamyl)amino-D-proline
formula: C10H17N3O5
kcf:
ATOM        18
            1   C1y C     2.0035    0.2103
            2   N1y N     1.3276   -0.2655
            3   C1x C     2.6690   -0.2862
            4   C6a C     2.0000    1.0379
            5   N1b N     0.6172    0.1483
            6   C1x C     1.5724   -1.0586
            7   C1x C     2.4000   -1.0724
            8   O6a O     2.7138    1.4448
            9   O6a O     1.2793    1.4552
            10  C5a C    -0.0931   -0.2690
            11  C1b C    -0.8069    0.1414
            12  O5a O    -0.0966   -1.1000
            13  C1b C    -1.5241   -0.2690
            14  C1c C    -2.2379    0.1414
            15  C6a C    -2.9552   -0.2690
            16  N1a N    -2.2414    0.9724
            17  O6a O    -3.6724    0.1414
            18  O6a O    -2.9586   -1.1000
BOND        18
            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     4   8 1
            8     4   9 2
            9     5  10 1
            10   10  11 1
            11   10  12 2
            12   11  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 1 #Up
            16   15  17 1
            17   15  18 2
            18    6   7 1


entry: C05941
name: --- - 2-Oxo-4-hydroxy-5-aminovalerate
formula: C5H9NO4
kcf:
ATOM        10
            1   C1b C     0.1966   -0.1862
            2   C5a C    -0.4517    0.1862
            3   C1c C     0.8414    0.1897
            4   C6a C    -1.1000   -0.1897
            5   O5a O    -0.4586    0.9345
            6   C1b C     1.4931   -0.1828
            7   O1a O     0.8379    0.9379
            8   O6a O    -1.7483    0.1862
            9   O6a O    -1.1035   -0.9414
            10  N1a N     1.4897   -0.9310
BOND        9
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     3   7 1 #Up
            7     4   8 1
            8     4   9 2
            9     6  10 1


entry: C05942
name: --- - Pyrrole-2-carboxylate
formula: C5H5NO2
kcf:
ATOM        8
            1   C8y C     0.0862    0.0448
            2   C6a C     0.7276   -0.3276
            3   C8x C     0.0862    0.7966
            4   N4x N    -0.5655   -0.3276
            5   O6a O     1.3724    0.0517
            6   O6a O     0.7241   -1.0793
            7   C8x C    -1.2138    0.7966
            8   C8x C    -1.2138    0.0448
BOND        8
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     7   8 2


entry: C05944
formula: C9H19NO4
name:
--- 
- Pantothenol
- (R)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide
- Dexpanthenol
- 2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide
- (+)-Panthenol
- Bepanthen
- Bepanthene
- Bepantol
- D-(+)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramide
- Cozyme
- D(+)-Panthenol
- D(+)-Pantothenyl alcohol
- D-P-A Injection
- D-Panthenol
- d-Pantothenol
- d-Pantothenyl alcohol
- Ilopan
- Motilyn
- Panadon
- Panthenol
- Panthoderm
- Pantol
- Pantothenyl alcohol
- N-Pantoyl-propanolamine
- Provitamin B
- Synapan
- Thenalton
- Zentinic

kcf:
ATOM        14
            1   O1a O    22.7960  -15.3620
            2   C1b C    23.9950  -14.6697
            3   C1d C    25.1940  -15.3620
            4   C1c C    26.3929  -14.6697
            5   C5a C    27.5919  -15.3620
            6   N1b N    28.7909  -14.6697
            7   C1b C    29.9899  -15.3620
            8   C1b C    31.1888  -14.6697
            9   C1b C    32.3878  -15.3620
            10  O1a O    33.5868  -14.6697
            11  C1a C    24.2150  -16.4793
            12  C1a C    26.1729  -16.4793
            13  O1a O    26.3929  -13.2853
            14  O5a O    27.5919  -16.7463
BOND        13
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    3  11 1
            11    3  12 1
            12    4  13 1 #Up
            13    5  14 2


entry: C05945
formula: C6H15N4O5P
name:
--- 
- L-Arginine phosphate
- N5-[Imino(phosphonoamino)methyl]L-ornithine
- omega-N-Phosphoarginine
- Arginine phosphate
- L-Arginine-NG-phosphoric acid
- Phosphoarginine A
- N-Phospho-L-arginine
- N(omega)-Phospho-L-arginine
- Phosphoarginine

kcf:
ATOM        16
            1   C2c C    27.2378  -18.0947
            2   N1b N    26.0351  -18.7837
            3   N1b N    28.4523  -18.7953
            4   N2a N    27.2320  -16.6876
            5   C1b C    24.8205  -18.0889
            6   P1b P    29.8477  -18.7953
            7   C1b C    23.6119  -18.7777
            8   O1c O    31.2548  -18.7953
            9   O1c O    29.8886  -20.1967
            10  O3b O    29.8886  -17.3883
            11  C1b C    22.4092  -18.0830
            12  C1c C    21.1948  -18.7720
            13  C6a C    19.9862  -18.0656
            14  N1a N    21.1831  -20.1790
            15  O6a O    18.7659  -18.7720
            16  O6a O    19.9803  -16.6643
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   8 1
            8     6   9 1
            9     6  10 2
            10    7  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 1 #Down
            14   13  15 1
            15   13  16 2


entry: C05946
name: --- - D-4-Hydroxy-2-oxoglutarate
formula: C5H6O6
kcf:
ATOM        11
            1   C1c C     0.6483    0.1724
            2   C6a C     1.2931   -0.2000
            3   C1b C     0.0034   -0.2034
            4   O1a O     0.6448    0.9207
            5   O6a O     1.9379    0.1793
            6   O6a O     1.2897   -0.9517
            7   C5a C    -0.6448    0.1655
            8   C6a C    -1.2897   -0.2069
            9   O5a O    -0.6483    0.9172
            10  O6a O    -1.9414    0.1655
            11  O6a O    -1.2931   -0.9586
BOND        10
            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     7   9 2
            9     8  10 1
            10    8  11 2


entry: C05947
name: --- - L-erythro-4-Hydroxyglutamate
formula: C5H9NO5
kcf:
ATOM        11
            1   C1c C    -0.6448    0.1655
            2   C6a C    -1.2897   -0.2069
            3   C1b C     0.0034   -0.2034
            4   N1a N    -0.6483    0.9172
            5   O6a O    -1.9414    0.1655
            6   O6a O    -1.2931   -0.9586
            7   C1c C     0.6483    0.1724
            8   C6a C     1.2931   -0.2000
            9   O1a O     0.6448    0.9207
            10  O6a O     1.9379    0.1793
            11  O6a O     1.2897   -0.9483
BOND        10
            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     7   9 1 #Up
            9     8  10 1
            10    8  11 2


entry: C05949
formula: C20H30O4
name:
--- 
- 12-Keto-leukotriene B4
- 12-Keto-LTB4
- 5-Hydroxy-12-oxo-delta5,8,11,14-eicosapolyenoic acid

kcf:
ATOM        24
            1   C2b C     1.1138    0.0483
            2   C2b C     0.2897    0.0276
            3   C1c C     1.8241    0.4655
            4   C2b C    -0.4241    0.4379
            5   C1b C     2.5414    0.0586
            6   O1a O     1.8241    1.3000
            7   C2b C    -1.1379    0.0241
            8   C1b C     3.2517    0.4793
            9   C2b C    -1.8552    0.4310
            10  C1b C     3.9690    0.0724
            11  C2b C    -2.5690    0.0172
            12  C6a C     4.6759    0.4897
            13  C5a C    -3.2897    0.4310
            14  O6a O     5.3931    0.0828
            15  O6a O     4.6759    1.3207
            16  C1b C    -4.0034    0.0172
            17  O5a O    -3.2966    1.2621
            18  C2b C    -4.0034   -0.8138
            19  C2b C    -3.2897   -1.2310
            20  C1b C    -2.5690   -0.8138
            21  C1b C    -1.8552   -1.2310
            22  C1b C    -1.1379   -0.8172
            23  C1b C    -0.4241   -1.2345
            24  C1a C     0.2897   -0.8241
BOND        23
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Up
            6     4   7 2
            7     5   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 2
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 2
            15   13  16 1
            16   13  17 2
            17   16  18 1
            18   18  19 2
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1


entry: C05950
formula: C20H30O6
name:
--- 
- 20-COOH-Leukotriene B4
- 20-COOH-LTB4
- 20-Carboxy-leukotriene B4
- 5,12-Dihydroxy-delta5,8,11,14-eicosapolyendioic acid

kcf:
ATOM        26
            1   C1c C     1.3103    0.5034
            2   C1b C     1.8379    0.2000
            3   C2b C     0.7862    0.1931
            4   O1a O     1.3069    1.1172
            5   C1b C     2.3586    0.5103
            6   C2b C     0.1724    0.1621
            7   C1b C     2.8897    0.2103
            8   C2b C    -0.3483    0.4828
            9   C6a C     3.4172    0.5207
            10  C2b C    -0.8793    0.1759
            11  O6a O     3.9414    0.2172
            12  O6a O     3.4138    1.1310
            13  C2b C    -1.4034    0.4793
            14  C2b C    -1.9310    0.1690
            15  C1c C    -2.4621    0.4793
            16  C1b C    -2.9897    0.1690
            17  O1a O    -2.4690    1.0931
            18  C2b C    -2.9897   -0.7966
            19  C2b C    -2.4621   -1.1000
            20  C1b C    -1.9310   -0.7966
            21  C1b C    -1.4034   -1.1000
            22  C1b C    -0.8793   -0.8000
            23  C1b C    -0.3483   -1.1035
            24  C6a C     0.1793   -0.8034
            25  O6a O     0.7034   -1.1069
            26  O6a O     0.1759   -0.2034
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 2
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 2
            10    9  11 1
            11    9  12 2
            12   10  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 1
            16   15  17 1 #Up
            17   16  18 1
            18   18  19 2
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   24  26 2


entry: C05951
name: --- - Leukotriene D4 - LTD4
formula: C25H40N2O6S
kcf:
ATOM        34
            1   C1c C    -0.3483    0.9862
            2   S2a S     0.0241   -0.0034
            3   C1c C     0.3276    1.3793
            4   C2b C    -1.0379    1.3793
            5   C1b C     0.8103    0.0000
            6   C1b C     1.0138    0.9862
            7   O1a O     0.3310    2.1690
            8   C2b C    -1.7138    0.9897
            9   C1c C     1.2000   -0.6862
            10  C1b C     1.7000    1.3759
            11  C2b C    -2.4000    1.3828
            12  C5a C     1.9862   -0.6828
            13  N1a N     0.8138   -1.3724
            14  C1b C     2.3793    0.9828
            15  C2b C    -3.0862    0.9897
            16  N1b N     2.3862   -1.3690
            17  O5a O     2.3862    0.0000
            18  C6a C     3.0621    1.3759
            19  C2b C    -3.7690    1.3828
            20  C1b C     3.1724   -1.3690
            21  O6a O     3.7483    0.9828
            22  O6a O     3.0621    2.1862
            23  C2b C    -4.5552    1.3793
            24  C6a C     3.5655   -2.0552
            25  C1b C    -5.2276    0.0586
            26  O6a O     4.3517   -2.0517
            27  O6a O     3.1759   -2.7310
            28  C2b C    -4.6000   -1.2931
            29  C2b C    -3.8138   -1.2897
            30  C1b C    -3.1345   -0.8897
            31  C1b C    -2.4448   -1.2793
            32  C1b C    -1.7690   -0.8793
            33  C1b C    -1.0759   -1.2724
            34  C1a C    -0.5138   -0.7586
BOND        33
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Up
            7     4   8 2
            8     5   9 1
            9     6  10 1
            10    8  11 1
            11    9  12 1
            12    9  13 1 #Up
            13   10  14 1
            14   11  15 2
            15   12  16 1
            16   12  17 2
            17   14  18 1
            18   15  19 1
            19   16  20 1
            20   18  21 1
            21   18  22 2
            22   19  23 2
            23   20  24 1
            24   23  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 2
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1


entry: C05952
formula: C23H37NO5S
name:
--- 
- Leukotriene E4
- LTE4
- (7E,9E,11Z,14Z)-(5S,6R)-6-(Cystein-S-yl)-5-hydroxyeicosa-7,9,11,14- tetraenoate
- (7E,9E,11Z,14Z)-(5S,6R)-6-(Cystein-S-yl)-5-hydroxyicosa-7,9,11,14- tetraenoate

kcf:
ATOM        30
            1   C1c C     0.1276    0.7138
            2   C1c C     0.8034    1.1035
            3   S2a S     0.5000   -0.2793
            4   C2b C    -0.5621    1.1069
            5   C1b C     1.4897    0.7103
            6   O1a O     0.8069    1.8966
            7   C1b C     1.2862   -0.2759
            8   C2b C    -1.2379    0.7138
            9   C1b C     2.1759    1.1035
            10  C1c C     1.6759   -0.9586
            11  C2b C    -1.9241    1.1069
            12  C1b C     2.8552    0.7103
            13  C6a C     2.4621   -0.9586
            14  N1a N     1.2897   -1.6448
            15  C2b C    -2.6103    0.7172
            16  C6a C     3.5379    1.1000
            17  O6a O     2.8621   -1.6414
            18  O6a O     2.8621   -0.2724
            19  C2b C    -3.2931    1.1103
            20  O6a O     4.2207    0.7069
            21  O6a O     3.5379    1.9138
            22  C2b C    -4.0793    1.1035
            23  C1b C    -4.7517   -0.2172
            24  C2b C    -4.1276   -1.5655
            25  C2b C    -3.3379   -1.5621
            26  C1b C    -2.6586   -1.1621
            27  C1b C    -1.9690   -1.5552
            28  C1b C    -1.2931   -1.1552
            29  C1b C    -0.6034   -1.5448
            30  C1a C    -0.0414   -1.0345
BOND        29
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     7  10 1
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   10  14 1 #Up
            14   11  15 2
            15   12  16 1
            16   13  17 1
            17   13  18 2
            18   15  19 1
            19   16  20 1
            20   16  21 2
            21   19  22 2
            22   22  23 1
            23   23  24 1
            24   24  25 2
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1


entry: C05953
name: --- - Prostaglandin A2 - PGA2 - Medullin
formula: C20H30O4
kcf:
ATOM        24
            1   C1y C    -2.3000    0.3241
            2   C1y C    -2.3310   -0.5069
            3   C5x C    -3.0759    0.6103
            4   C1b C    -1.5862    1.0000
            5   C2x C    -3.1310   -0.7241
            6   C2b C    -1.6138   -0.9103
            7   C2x C    -3.5897   -0.0345
            8   O5x O    -3.2931    1.4207
            9   C2b C    -0.8690    0.5862
            10  C2b C    -0.9000   -0.4966
            11  C2b C    -0.0448    0.5897
            12  C1c C    -0.1828   -0.9000
            13  C1b C     0.6690    1.0069
            14  C1b C     0.5276   -0.4897
            15  O1a O    -0.1862   -1.7345
            16  C1b C     1.3862    0.5966
            17  C1b C     1.2414   -0.8966
            18  C1b C     2.0966    1.0138
            19  C1b C     1.9586   -0.4862
            20  C6a C     2.8138    0.6069
            21  C1b C     2.6759   -0.8931
            22  O6a O     3.5241    1.0241
            23  O6a O     2.8172   -0.2172
            24  C1a C     3.3931   -0.4793
BOND        24
            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     4   9 1
            9     6  10 2
            10    9  11 2
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 1 #Down
            15   13  16 1
            16   14  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24    5   7 2


entry: C05954
name: --- - Prostaglandin B2 - PGB2
formula: C20H30O4
kcf:
ATOM        24
            1   C2y C    -2.2655    0.3172
            2   C2y C    -2.2966   -0.5103
            3   C5x C    -3.0379    0.6034
            4   C1b C    -1.6172    0.9931
            5   C1x C    -3.0966   -0.7241
            6   C2b C    -1.5862   -0.9103
            7   C1x C    -3.5483   -0.0379
            8   O5x O    -3.2552    1.4069
            9   C2b C    -0.9034    0.5931
            10  C2b C    -0.8310   -0.4828
            11  C2b C    -0.0862    0.5931
            12  C1c C    -0.1655   -0.9034
            13  C1b C     0.6241    1.0103
            14  C1b C     0.5483   -0.4931
            15  O1a O    -0.1690   -1.7310
            16  C1b C     1.3379    0.6034
            17  C1b C     1.2621   -0.8966
            18  C1b C     2.0483    1.0172
            19  C1b C     1.9724   -0.4897
            20  C6a C     2.7586    0.6103
            21  C1b C     2.6828   -0.8931
            22  O6a O     3.4690    1.0276
            23  O6a O     2.7655   -0.2103
            24  C1a C     3.3931   -0.4862
BOND        24
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     6  10 2
            10    9  11 2
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 1 #Down
            15   13  16 1
            16   14  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24    5   7 1


entry: C05955
name: --- - Prostaglandin C2 - PGC2
formula: C20H30O4
kcf:
ATOM        24
            1   C1y C    -2.2793    0.3621
            2   C2y C    -2.3138   -0.4655
            3   C5x C    -3.0552    0.6483
            4   C1b C    -1.5931    0.9172
            5   C2x C    -3.1103   -0.6793
            6   C2b C    -1.6000   -0.8621
            7   C1x C    -3.5655    0.0069
            8   O5x O    -3.2724    1.4517
            9   C2b C    -0.8759    0.5138
            10  C2b C    -0.8483   -0.4345
            11  C2b C    -0.0586    0.5172
            12  C1c C    -0.1793   -0.8552
            13  C1b C     0.6483    0.9310
            14  C1b C     0.5310   -0.4483
            15  O1a O    -0.1828   -1.6828
            16  C1b C     1.3655    0.5241
            17  C1b C     1.2448   -0.8517
            18  C1b C     2.0724    0.9414
            19  C1b C     1.9586   -0.4414
            20  C6a C     2.7862    0.5310
            21  C1b C     2.6655   -0.8483
            22  O6a O     3.4931    0.9483
            23  O6a O     2.7897   -0.2897
            24  C1a C     3.3793   -0.4379
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     6  10 2
            10    9  11 2
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 1 #Down
            15   13  16 1
            16   14  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24    5   7 1


entry: C05956
name: --- - Prostaglandin G2 - PGG2
formula: C20H32O6
kcf:
ATOM        26
            1   C1y C    -2.1621   -0.3655
            2   C1y C    -2.1586    0.4448
            3   C1y C    -2.9207   -0.6172
            4   C2b C    -1.4586   -0.7690
            5   C1y C    -2.9310    0.6931
            6   C1b C    -1.3276    1.1793
            7   C1x C    -3.4034    0.0345
            8   O2x O    -3.7276   -0.6138
            9   C2b C    -0.7586   -0.3655
            10  O2x O    -3.7379    0.6931
            11  C2b C    -0.6276    0.7724
            12  C1c C    -0.0586   -0.7690
            13  C2b C     0.1724    0.7724
            14  C1b C     0.6414   -0.3655
            15  O2a O    -0.0586   -1.5793
            16  C1b C     0.8690    1.1793
            17  C1b C     1.3448   -0.7690
            18  O1a O     0.6414   -1.9793
            19  C1b C     1.5655    0.7793
            20  C1b C     2.0483   -0.3655
            21  C1b C     2.2586    1.1828
            22  C1b C     2.7448   -0.7690
            23  C6a C     2.9586    0.7897
            24  C1a C     3.4483   -0.3655
            25  O6a O     3.6690    1.2069
            26  O6a O     2.9655   -0.0379
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 2
            9     5  10 1 #Down
            10    6  11 1
            11    9  12 1
            12   11  13 2
            13   12  14 1
            14   12  15 1 #Down
            15   13  16 1
            16   14  17 1
            17   15  18 1
            18   16  19 1
            19   17  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   23  25 1
            25   23  26 2
            26    5   7 1
            27    8  10 1


entry: C05957
name: --- - Prostaglandin J2 - PGJ2
formula: C20H30O4
kcf:
ATOM        24
            1   C1y C    -2.3138   -0.3966
            2   C1y C    -2.2793    0.4310
            3   C5x C    -3.1103   -0.6172
            4   C2b C    -1.6000   -0.8000
            5   C2x C    -3.0552    0.7172
            6   C1b C    -1.5897    1.1000
            7   C2x C    -3.5690    0.0724
            8   O5x O    -3.4069   -1.3966
            9   C2b C    -0.8931   -0.3897
            10  C2b C    -0.8552    0.7379
            11  C1c C    -0.1793   -0.7897
            12  C2b C    -0.0345    0.7414
            13  C1b C     0.5276   -0.3793
            14  O1a O    -0.1862   -1.6207
            15  C1b C     0.6724    1.1517
            16  C1b C     1.2448   -0.7862
            17  C1b C     1.3862    0.7448
            18  C1b C     1.9586   -0.3759
            19  C1b C     2.0931    1.1621
            20  C1b C     2.6655   -0.7793
            21  C6a C     2.8103    0.7517
            22  C1a C     3.3793   -0.3724
            23  O6a O     3.5207    1.1690
            24  O6a O     2.8172   -0.0690
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     6  10 1
            10    9  11 1
            11   10  12 2
            12   11  13 1
            13   11  14 1 #Down
            14   12  15 1
            15   13  16 1
            16   15  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 2
            24    5   7 2


entry: C05958
name: --- - delta-12-Prostaglandin J2 - delta-12-PGJ2
formula: C20H30O4
kcf:
ATOM        24
            1   C2y C    -1.4172   -0.6345
            2   C1y C    -1.3931   -0.0448
            3   C5x C    -1.9862   -0.7897
            4   C2b C    -0.9069   -0.9241
            5   C2x C    -1.9483    0.1586
            6   C1b C    -0.8862    0.2586
            7   C2x C    -2.3138   -0.3000
            8   O5x O    -2.2931   -1.3035
            9   C1b C    -0.3966   -0.6276
            10  C2b C    -0.3759   -0.0379
            11  C1c C     0.1138   -0.9207
            12  C2b C     0.1345    0.2621
            13  C1b C     0.6172   -0.6241
            14  O1a O     0.1103   -1.5103
            15  C1b C     0.1345    0.8517
            16  C1b C     1.1310   -0.9172
            17  C1b C     0.6379    1.1414
            18  C1b C     1.6379   -0.6207
            19  C1b C     0.6379    1.7310
            20  C1b C     2.1483   -0.9103
            21  C6a C     1.1483    2.0310
            22  C1a C     2.6586   -0.6172
            23  O6a O     1.1448    2.6207
            24  O6a O     1.6586    1.7310
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     6  10 1
            10    9  11 1
            11   10  12 2
            12   11  13 1
            13   11  14 1 #Down
            14   12  15 1
            15   13  16 1
            16   15  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 2
            24    5   7 2


entry: C05959
name: --- - 11-epi-Prostaglandin F2alpha - 11-epi-Prostaglandin F2a - 11-epi-PGF2alpha - 11-epi-PGF2a
formula: C20H34O5
kcf:
ATOM        25
            1   C1y C    -1.3035   -0.0724
            2   C1y C    -1.3276   -0.6621
            3   C1y C    -1.8586    0.1310
            4   C1b C    -0.7966    0.2310
            5   C1y C    -1.8966   -0.8172
            6   C2b C    -0.8172   -0.9517
            7   C1x C    -2.2241   -0.3276
            8   O1a O    -2.1621    0.6552
            9   C2b C    -0.2862   -0.0655
            10  O1a O    -2.2034   -1.3310
            11  C2b C    -0.3069   -0.6552
            12  C2b C     0.2241    0.2345
            13  C1c C     0.2034   -0.9483
            14  C1b C     0.2241    0.8241
            15  C1b C     0.7069   -0.6517
            16  O1a O     0.2000   -1.5379
            17  C1b C     0.7310    1.1138
            18  C1b C     1.2207   -0.9448
            19  C1b C     0.7310    1.7035
            20  C1b C     1.7310   -0.6483
            21  C6a C     1.2379    2.0035
            22  C1b C     2.2379   -0.9379
            23  O6a O     1.2345    2.5931
            24  O6a O     1.7517    1.7035
            25  C1a C     2.7517   -0.6448
BOND        25
            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 #Up
            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


entry: C05960
formula: C20H32O5
name:
--- 
- 15-Keto-prostaglandin F2alpha
- 15-Keto-prostaglandin F2a
- 15-Keto-PGF2alpha
- 15-Keto-PGF2a

kcf:
ATOM        25
            1   C1y C    -1.3035   -0.0724
            2   C1y C    -1.3276   -0.6621
            3   C1y C    -1.8586    0.1310
            4   C1b C    -0.7966    0.2310
            5   C1y C    -1.8966   -0.8172
            6   C2b C    -0.8172   -0.9517
            7   C1x C    -2.2241   -0.3276
            8   O1a O    -2.1621    0.6552
            9   C2b C    -0.2862   -0.0655
            10  O1a O    -2.2034   -1.3310
            11  C2b C    -0.3069   -0.6552
            12  C2b C     0.2241    0.2345
            13  C5a C     0.2034   -0.9483
            14  C1b C     0.2241    0.8241
            15  C1b C     0.7069   -0.6517
            16  O5a O     0.2000   -1.5379
            17  C1b C     0.7310    1.1138
            18  C1b C     1.2207   -0.9448
            19  C1b C     0.7310    1.7035
            20  C1b C     1.7310   -0.6483
            21  C6a C     1.2379    2.0035
            22  C1b C     2.2379   -0.9379
            23  O6a O     1.2345    2.5931
            24  O6a O     1.7517    1.7035
            25  C1a C     2.7517   -0.6448
BOND        25
            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 2
            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


entry: C05961
name: --- - 6-Keto-prostaglandin F1alpha - 6-Keto-prostaglandin F1a - 6-Keto-PGF1alpha - 6-Keto-PGF1a
formula: C20H34O6
kcf:
ATOM        26
            1   C1y C    -1.3000   -0.0517
            2   C1y C    -1.3241   -0.6414
            3   C1y C    -1.8517    0.1517
            4   C1b C    -0.7897    0.2517
            5   C1y C    -1.8931   -0.7966
            6   C2b C    -0.8103   -0.9345
            7   C1x C    -2.2172   -0.3069
            8   O1a O    -2.1586    0.6759
            9   C5a C    -0.7931    0.8517
            10  O1a O    -2.2000   -1.3103
            11  C2b C    -0.3034   -0.6379
            12  C1b C    -0.2793    1.1552
            13  O5a O    -1.3138    1.1517
            14  C1c C     0.2103   -0.9276
            15  C1b C     0.2379    0.8552
            16  C1b C     0.7138   -0.6345
            17  O1a O     0.2069   -1.5207
            18  C1b C     0.7552    1.1552
            19  C1b C     1.2276   -0.9241
            20  C1b C     1.2724    0.8552
            21  C1b C     1.7345   -0.6276
            22  C6a C     1.7897    1.1552
            23  C1b C     2.2414   -0.9207
            24  O6a O     2.3069    0.8552
            25  O6a O     1.7862    1.7552
            26  C1a C     2.7552   -0.6241
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 1
            12    9  13 2
            13   11  14 1
            14   12  15 1
            15   14  16 1
            16   14  17 1 #Down
            17   15  18 1
            18   16  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   22  25 2
            25   23  26 1
            26    5   7 1


entry: C05962
name: --- - 6-Keto-prostaglandin E1 - 6-Keto-PGE1
formula: C20H32O6
kcf:
ATOM        26
            1   C1y C    -1.3000   -0.0517
            2   C1y C    -1.3241   -0.6414
            3   C5x C    -1.8517    0.1517
            4   C1b C    -0.7897    0.2517
            5   C1y C    -1.8931   -0.7966
            6   C2b C    -0.8103   -0.9345
            7   C1x C    -2.2172   -0.3069
            8   O5x O    -2.1586    0.6759
            9   C5a C    -0.7931    0.8517
            10  O1a O    -2.2000   -1.3103
            11  C2b C    -0.3034   -0.6379
            12  C1b C    -0.2793    1.1552
            13  O5a O    -1.3138    1.1517
            14  C1c C     0.2103   -0.9276
            15  C1b C     0.2379    0.8552
            16  C1b C     0.7138   -0.6345
            17  O1a O     0.2069   -1.5207
            18  C1b C     0.7552    1.1552
            19  C1b C     1.2276   -0.9241
            20  C1b C     1.2724    0.8552
            21  C1b C     1.7345   -0.6276
            22  C6a C     1.7897    1.1552
            23  C1b C     2.2414   -0.9207
            24  O6a O     2.3069    0.8552
            25  O6a O     1.7862    1.7552
            26  C1a C     2.7552   -0.6241
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 2
            8     4   9 1
            9     5  10 1 #Down
            10    6  11 2
            11    9  12 1
            12    9  13 2
            13   11  14 1
            14   12  15 1
            15   14  16 1
            16   14  17 1 #Down
            17   15  18 1
            18   16  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   22  25 2
            25   23  26 1
            26    5   7 1


entry: C05963
name: --- - Thromboxane B2
formula: C20H34O6
kcf:
ATOM        26
            1   C1y C    -1.7000   -0.0966
            2   C1y C    -1.7069   -0.9241
            3   C1y C    -2.4172    0.3241
            4   C1b C    -0.9828    0.3207
            5   O2x O    -2.4310   -1.3379
            6   C2b C    -0.9931   -1.3379
            7   C1x C    -3.1414   -0.0793
            8   O1a O    -2.4241    1.1655
            9   C2b C    -0.2655   -0.0966
            10  C1y C    -3.1448   -0.9103
            11  C2b C    -0.2759   -0.9241
            12  C2b C     0.4552    0.3172
            13  O1a O    -3.8655   -1.3241
            14  C1c C     0.4345   -1.3414
            15  C1b C     0.4483    1.1483
            16  C1b C     1.1517   -0.9276
            17  O1a O     0.4310   -2.1690
            18  C1b C     1.1655    1.5621
            19  C1b C     1.8690   -1.3448
            20  C1b C     1.1655    2.3897
            21  C1b C     2.5862   -0.9345
            22  C6a C     1.8759    2.8034
            23  C1b C     3.2966   -1.3517
            24  O6a O     1.8724    3.6276
            25  O6a O     2.5897    2.3931
            26  C1a C     4.0138   -0.9483
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
            10    6  11 2
            11    9  12 2
            12   10  13 1 #Down
            13   11  14 1
            14   12  15 1
            15   14  16 1
            16   14  17 1 #Down
            17   15  18 1
            18   16  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   22  25 2
            25   23  26 1
            26    7  10 1


entry: C05964
name: --- - 11-Dehydro-thromboxane B2
formula: C20H32O6
kcf:
ATOM        26
            1   C1y C    -1.7000   -0.0966
            2   C1y C    -1.7069   -0.9241
            3   C1y C    -2.4172    0.3241
            4   C1b C    -0.9828    0.3207
            5   O7x O    -2.4310   -1.3379
            6   C2b C    -0.9931   -1.3379
            7   C1x C    -3.1414   -0.0793
            8   O1a O    -2.4241    1.1655
            9   C2b C    -0.2655   -0.0966
            10  C7x C    -3.1448   -0.9103
            11  C2b C    -0.2759   -0.9241
            12  C2b C     0.4552    0.3172
            13  O7x O    -3.8655   -1.3241
            14  C1c C     0.4345   -1.3414
            15  C1b C     0.4483    1.1483
            16  C1b C     1.1517   -0.9276
            17  O1a O     0.4310   -2.1690
            18  C1b C     1.1655    1.5621
            19  C1b C     1.8690   -1.3448
            20  C1b C     1.1655    2.3897
            21  C1b C     2.5862   -0.9345
            22  C6a C     1.8759    2.8034
            23  C1b C     3.2966   -1.3517
            24  O6a O     1.8724    3.6276
            25  O6a O     2.5897    2.3931
            26  C1a C     4.0138   -0.9483
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
            10    6  11 2
            11    9  12 2
            12   10  13 2
            13   11  14 1
            14   12  15 1
            15   14  16 1
            16   14  17 1 #Down
            17   15  18 1
            18   16  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   22  25 2
            25   23  26 1
            26    7  10 1


entry: C05965
formula: C20H32O4
name:
--- 
- 12(S)-HPETE
- (5Z,8Z,10E,14Z)-(12S)-12-Hydroperoxyicosa-5,8,10,14-tetraenoic acid
- (5Z,8Z,10E,14Z)-(12S)-12-Hydroperoxyicosa-5,8,10,14-tetraenoate
- 12-Hydroperoxyeicosatetraenoate
- 12-Hydroperoxyicosatetraenoate
- 12-Hydroperoxyeicosatetraenoic acid
- 12-Hydroperoxyicosatetraenoic acid

kcf:
ATOM        24
            1   C2b C    22.1668  -16.1934
            2   C2b C    20.9995  -15.4929
            3   C2b C    19.5520  -15.4929
            4   C1b C    18.3379  -16.1934
            5   C2b C    17.1706  -15.4929
            6   C2b C    15.7698  -15.4929
            7   C1b C    14.5558  -16.1934
            8   C1b C    13.3417  -15.4929
            9   C1b C    12.1277  -16.1934
            10  C6a C    10.9136  -15.4929
            11  O6a O     9.6995  -16.1934
            12  O6a O    10.9136  -14.0921
            13  C2b C    23.4275  -15.4929
            14  C1c C    24.6416  -16.1934
            15  C1b C    25.8089  -15.4929
            16  C2b C    27.0230  -16.1934
            17  C2b C    28.4238  -16.1934
            18  C1b C    29.6378  -15.4929
            19  C1b C    30.8518  -16.1934
            20  C1b C    32.0659  -15.4929
            21  O2a O    24.5949  -17.5942
            22  O1a O    23.3809  -18.2946
            23  C1b C    33.2799  -16.1934
            24  C1a C    34.4939  -15.4929
BOND        23
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 2
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12    1  13 2
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   14  21 1 #Down
            21   21  22 1
            22   20  23 1
            23   23  24 1


entry: C05966
formula: C20H32O4
name:
--- 
- 15(S)-HPETE
- (5Z,8Z,11Z,13E)-(15S)-15-Hydroperoxyicosa-5,8,11,13-tetraenoic acid
- 15-Hydroperoxyeicosatetraenoate
- 15-Hydroperoxyicosatetraenoate
- 15-Hydroperoxyeicosatetraenoic acid
- 15-Hydroperoxyicosatetraenoic acid
- (5Z,8Z,11Z,13E)-(15S)-15-Hydroperoxyicosa-5,8,11,13-tetraenoate

kcf:
ATOM        24
            1   C1c C     3.0862    0.0379
            2   C2b C     2.3966    0.0379
            3   C1b C     3.6862   -0.3069
            4   O2a O     3.2655    0.6966
            5   C2b C     1.8035   -0.3069
            6   C1b C     4.2759    0.0379
            7   O1a O     3.9241    0.8759
            8   C2b C     1.2069    0.0379
            9   C1b C     4.8724   -0.3069
            10  C2b C     0.5207    0.0379
            11  C1b C     5.4690    0.0379
            12  C1b C    -0.0759   -0.3069
            13  C1a C     6.0621   -0.3069
            14  C2b C    -0.6690    0.0379
            15  C2b C    -1.3586    0.0379
            16  C1b C    -1.9552   -0.3069
            17  C2b C    -2.5483    0.0379
            18  C2b C    -3.2379    0.0379
            19  C1b C    -3.8241   -0.3069
            20  C1b C    -4.4276    0.0379
            21  C1b C    -5.0241   -0.3069
            22  C6a C    -5.6172    0.0379
            23  O6a O    -6.2138   -0.3069
            24  O6a O    -5.6172    0.7241
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     8  10 2
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 1
            17   17  18 2
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 2


entry: C05971
name: --- - L-Lysophosphatidylethanolamine
formula: (C6H13NO7PR)2
kcf:
ATOM        32
            1   C1c C     3.2034    0.8655
            2   C1b C     2.7897    0.1483
            3   O7a O     4.0276    0.8655
            4   C1b C     2.7897    1.5793
            5   O2b O     3.2034   -0.5655
            6   C7a C     4.4414    1.5793
            7   O1a O     3.2034    2.2931
            8   P1b P     3.1966   -1.3897
            9   O7a O     4.0276    2.2931
            10  R   R     5.2655    1.5793
            11  O2b O     2.3724   -1.3897
            12  O1c O     3.1897   -2.2138
            13  O3b O     4.0207   -1.3897
            14  C1b C     1.6586   -1.8000
            15  C1b C     0.9448   -1.3897
            16  N1a N     0.2276   -1.8000
            17  O2b O    -2.5035   -0.7448
            18  C1b C    -2.9172   -0.0310
            19  P1b P    -2.5138   -1.5690
            20  C1c C    -2.5035    0.6862
            21  O2b O    -3.3414   -1.5759
            22  O1c O    -2.5172   -2.3931
            23  O3b O    -1.6862   -1.5690
            24  C1b C    -2.9172    1.4000
            25  O1a O    -1.6793    0.6862
            26  C1b C    -4.0621   -1.9759
            27  O7a O    -2.5035    2.1138
            28  C1b C    -4.7690   -1.5483
            29  C7a C    -2.9172    2.8276
            30  N1a N    -5.4897   -1.9483
            31  O7a O    -2.5035    3.5414
            32  R   R    -3.7414    2.8276
BOND        30
            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     5   8 1
            8     6   9 2
            9     6  10 1
            10    8  11 1
            11    8  12 1
            12    8  13 2
            13   11  14 1
            14   14  15 1
            15   15  16 1
            16   17  18 1
            17   17  19 1
            18   18  20 1
            19   19  21 1
            20   19  22 1
            21   19  23 2
            22   20  24 1
            23   20  25 1 #Down
            24   21  26 1
            25   24  27 1
            26   26  28 1
            27   27  29 1
            28   28  30 1
            29   29  31 2
            30   29  32 1


entry: C05973
formula: C6H13NO7PR
name:
--- 
- 2-Acyl-sn-glycero-3-phosphoethanolamine
- L-1-Lysophosphatidylethanolamine
- O-(2-Acyl-sn-glycero-3-phospho)-ethanolamine
- 2-Acyl-sn-glycero-3-phosphoethanolamine

kcf:
ATOM        16
            1   C1c C     0.1724    0.9138
            2   C1b C    -0.2414    0.1966
            3   O7a O     1.0000    0.9138
            4   C1b C    -0.2448    1.6241
            5   O2b O     0.1724   -0.5207
            6   C7a C     1.3931    1.6345
            7   O1a O     0.1690    2.3448
            8   P1b P     0.1690   -1.3517
            9   O7a O     0.9724    2.3586
            10  R   R     2.2172    1.6379
            11  O2b O    -0.6621   -1.3517
            12  O1c O     0.1655   -2.1793
            13  O3b O     0.9966   -1.3517
            14  C1b C    -1.3793   -1.7621
            15  C1b C    -2.0897   -1.3517
            16  N1a N    -2.8103   -1.7586
BOND        15
            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     5   8 1
            8     6   9 2
            9     6  10 1
            10    8  11 1
            11    8  12 1
            12    8  13 2
            13   11  14 1
            14   14  15 1
            15   15  16 1


entry: C05974
name: --- - 2-Acyl-sn-glycero-3-phosphoserine
formula: C8H13NO10PR
kcf:
ATOM        21
            1   C1c C     0.5241    0.7241
            2   C1b C     0.1517    0.0724
            3   C1b C     0.1448    1.3724
            4   O7a O     1.2793    0.7241
            5   O2b O     0.5241   -0.5759
            6   O2a O     0.5207    2.0276
            7   C7a C     1.6345    1.3828
            8   P1b P     0.5207   -1.3310
            9   C4a C     0.1414    2.6828
            10  O7a O     1.2517    2.0414
            11  R   R     2.3828    1.3862
            12  O2b O    -0.2345   -1.3310
            13  O1c O     0.5172   -2.0828
            14  O3b O     1.2759   -1.3310
            15  O4a O     0.5172    3.3310
            16  C1b C    -0.8828   -1.7069
            17  C1c C    -1.5345   -1.3310
            18  C6a C    -2.1828   -1.7000
            19  N1a N    -1.5379   -0.5793
            20  O6a O    -2.8345   -1.3276
            21  O6a O    -2.1862   -2.4517
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            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   12  16 1
            16   16  17 1
            17   17  18 1
            18   17  19 1 #Up
            19   18  20 1
            20   18  21 2


entry: C05976
name: --- - Aminoacyl-phosphatidylglycerol
formula: C10H15NO11PR3
kcf:
ATOM        26
            1   C1b C    14.4200  -16.1933
            2   C1c C    15.0733  -14.9800
            3   O7a O    16.4733  -14.9800
            4   C1b C    14.3733  -13.7667
            5   C7a C    17.1733  -13.7667
            6   O7a O    15.0733  -12.5533
            7   O7a O    16.4733  -12.5533
            8   R   R    18.5733  -13.7667
            9   C7a C    14.3733  -11.3400
            10  O7a O    15.0733  -10.1267
            11  R   R    12.9733  -11.3400
            12  O2b O    14.7933  -17.5467
            13  P1b P    14.7933  -18.9467
            14  O2b O    16.1933  -18.9467
            15  O1c O    13.3933  -18.9467
            16  O3b O    14.7933  -20.3467
            17  C1b C    17.4067  -19.6000
            18  C1c C    18.6200  -18.9467
            19  C1b C    19.8333  -19.6000
            20  O1a O    18.6200  -17.5467
            21  O7a O    21.0467  -18.9000
            22  C7a C    22.2600  -19.6000
            23  C1c C    23.4733  -18.9000
            24  O7a O    22.2600  -21.0000
            25  N1a N    23.4733  -17.5000
            26  R   R    24.6867  -19.6000
BOND        25
            1     1   2 1
            2     2   3 1 #Up
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 2
            7     5   8 1
            8     6   9 1
            9     9  10 2
            10    9  11 1
            11    1  12 1
            12   13  14 1
            13   13  12 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   17  18 1
            18   18  19 1
            19   18  20 1 #Up
            20   19  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24   23  25 1 #Up
            25   23  26 1


entry: C05977
name: --- - 2-Acyl-1-alkyl-sn-glycero-3-phosphate
formula: C4H7O7PR2
kcf:
ATOM        14
            1   C1c C    -0.2621    0.3448
            2   C1b C    -0.6690   -0.3690
            3   O7a O     0.5655    0.3448
            4   C1b C    -0.6759    1.0586
            5   O2b O    -0.2621   -1.0828
            6   C7a C     0.9793    1.0655
            7   O2a O    -0.2655    1.7793
            8   P1b P    -0.2655   -1.9138
            9   O7a O     0.5586    1.7828
            10  R   R     1.8103    1.0655
            11  R   R    -0.6862    2.5000
            12  O1c O     0.5552   -1.9138
            13  O1c O    -1.0931   -1.9138
            14  O3b O    -0.2724   -2.7379
BOND        13
            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     5   8 1
            8     6   9 2
            9     6  10 1
            10    7  11 1
            11    8  12 1
            12    8  13 1
            13    8  14 2


entry: C05979
formula: C3H8O
name:
--- 
- Propane-1-ol
- Propanol
- 1-Propanol
- Propan-1-ol
- Propyl alcohol
- 1-Hydroxypropane
- Ethylcarbinol
- n-Propanol
- n-Propyl alcohol
- Optal
- Osmosol extra
- UN 1274

kcf:
ATOM        4
            1   C1b C    -0.3241    0.1862
            2   C1b C     0.3241   -0.1862
            3   C1a C    -0.9690   -0.1862
            4   O1a O     0.9690    0.1862
BOND        3
            1     1   2 1
            2     1   3 1
            3     2   4 1


entry: C05980
formula: C13H18O17P2R4
name:
--- 
- Cardiolipin
- Diphosphatidylglycerol
- 1',3'-Bis(1,2-diacyl-sn-glycero-3-phospho)-sn-glycerol

kcf:
ATOM        36
            1   P1b P     7.3185  -12.9289
            2   O2b O     8.1508  -12.9289
            3   O2b O     6.4932  -12.9323
            4   O1c O     7.3151  -12.1001
            5   O3b O     7.3151  -13.7576
            6   C1b C     8.8677  -13.3415
            7   C1b C     5.7763  -13.3449
            8   C1c C     9.5846  -12.9289
            9   C1c C     5.0594  -12.9323
            10  O7a O    10.3016  -13.3415
            11  C1b C     9.5846  -12.1001
            12  C1b C     4.3424  -13.3449
            13  O1a O     5.0594  -12.1036
            14  C7a C    11.0220  -12.9289
            15  O7a O    10.3016  -11.6875
            16  O2b O     3.6220  -12.9323
            17  O7a O    11.0220  -12.1001
            18  R   R    11.7348  -13.3415
            19  C7a C    10.3016  -10.8587
            20  P1b P     2.7932  -12.9323
            21  O7a O     9.5846  -10.4427
            22  R   R    11.0220  -10.4427
            23  O2b O     1.9680  -12.9358
            24  O1c O     2.7898  -12.1036
            25  O3b O     2.7898  -13.7611
            26  C1b C     1.2475  -13.3484
            27  C1c C     0.5306  -12.9358
            28  O7a O    -0.1863  -13.3484
            29  C1b C     0.5306  -12.1070
            30  C7a C    -0.9033  -12.9358
            31  O7a O     1.2475  -11.6944
            32  O7a O    -0.9033  -12.1070
            33  R   R    -1.6089  -13.3484
            34  C7a C     1.2475  -10.8656
            35  O7a O     0.5306  -10.4530
            36  R   R     1.9680  -10.4530
BOND        35
            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   16  20 1
            20   19  21 2
            21   19  22 1
            22   20  23 1
            23   20  24 1
            24   20  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 2
            32   30  33 1
            33   31  34 1
            34   34  35 2
            35   34  36 1


entry: C05981
formula: C11H20O22P4R2
name:
--- 
- Phosphatidylinositol-3,4,5-trisphosphate
- 1-Phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate
- 1,2-Diacyl-sn-glycero-3-phospho-(1'-myo-inositol-3',4',5'- bisphosphate)

kcf:
ATOM        39
            1   O1c O     9.1341   -9.1453
            2   P1b P     9.9604   -9.1419
            3   O1c O    10.7846   -9.1419
            4   O2b O     9.9604   -8.3170
            5   O3b O     9.9604   -9.9668
            6   P1b P    11.5305   -5.0077
            7   O2b O    11.5271   -5.8302
            8   O1c O    10.7072   -5.0111
            9   O1c O    11.5271   -4.1802
            10  O3b O    12.3579   -5.0077
            11  C1y C    10.6815   -6.2447
            12  C1y C    10.6815   -7.0741
            13  C1y C     9.9604   -5.8390
            14  C1y C     9.9604   -7.4944
            15  O2b O    11.3957   -7.4875
            16  C1y C     9.2538   -6.2447
            17  O1a O     9.9604   -5.0164
            18  C1y C     9.2538   -7.0741
            19  P1b P    12.2197   -7.4841
            20  O2b O     8.5346   -5.8306
            21  O1a O     8.5396   -7.4841
            22  O1c O    13.0423   -7.4841
            23  O1c O    12.2197   -6.6615
            24  O3b O    12.2197   -8.3115
            25  P1b P     7.7121   -5.8237
            26  O2b O     6.8846   -5.8237
            27  O1c O     7.7155   -4.9963
            28  O3b O     7.7086   -6.6463
            29  C1b C     6.8846   -4.9982
            30  C1c C     6.1708   -4.5877
            31  C1b C     6.1708   -3.7664
            32  O7a O     5.4605   -4.9982
            33  O7a O     6.8846   -3.3526
            34  C7a C     4.7459   -4.5835
            35  C7a C     6.8846   -2.5277
            36  O7a O     4.7459   -3.7622
            37  R   R     4.0356   -4.9940
            38  O7a O     6.1667   -2.1208
            39  R   R     7.6032   -2.1166
BOND        39
            1    11  13 1
            2    12  14 1
            3    12  15 1 #Down
            4    13  16 1
            5    13  17 1 #Down
            6    14  18 1
            7    14   4 1 #Up
            8    15  19 1
            9    16  20 1 #Up
            10   18  21 1 #Up
            11   19  22 1
            12   19  23 1
            13   19  24 2
            14   20  25 1
            15   25  26 1
            16   25  27 1
            17   25  28 2
            18   16  18 1
            19    2   4 1
            20    2   5 2
            21    1   2 1
            22    2   3 1
            23    6   7 1
            24    6   8 1
            25    6   9 1
            26    6  10 2
            27   11   7 1 #Up
            28   11  12 1
            29   26  29 1
            30   29  30 1
            31   30  31 1
            32   30  32 1 #Down
            33   31  33 1
            34   32  34 1
            35   33  35 1
            36   34  36 2
            37   34  37 1
            38   35  38 2
            39   35  39 1


entry: C05983
name: --- - Propinol adenylate - Propionyladenylate
formula: C13H18N5O8P
kcf:
ATOM        27
            1   N4y N     1.1310   -0.0345
            2   C8y C     1.5897   -0.3586
            3   C1y C     0.5724   -0.2138
            4   C8x C     1.3448    0.5655
            5   C8y C     2.1276    0.0345
            6   N5x N     1.6448   -0.9690
            7   O2x O     0.0897    0.1517
            8   C1y C     0.3862   -0.7552
            9   N5x N     1.9690    0.5621
            10  C8y C     2.6724   -0.2000
            11  C8x C     2.2172   -1.2241
            12  C1y C    -0.3897   -0.1931
            13  C1y C    -0.2069   -0.7552
            14  O1a O     0.5690   -1.3276
            15  N5x N     2.7379   -0.8414
            16  N1a N     3.1483    0.1552
            17  C1b C    -0.9552   -0.0138
            18  O1a O    -0.4000   -1.3241
            19  O2b O    -0.9690    0.5724
            20  P1b P    -1.5759    0.5793
            21  O7a O    -2.1793    0.5862
            22  O1c O    -1.5793    1.1862
            23  O3b O    -1.5793   -0.0241
            24  C7a C    -2.7000    0.8862
            25  C1b C    -3.2207    0.5862
            26  O7a O    -2.7034    1.4897
            27  C1a C    -3.7414    0.8862
BOND        29
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 1
            25   24  26 2
            26   25  27 1
            27    5   9 1
            28   11  15 1
            29   12  13 1


entry: C05984
name: --- - 2-Hydroxybutanoic acid - 2-Hydroxybutyrate - 2-Hydroxybutyric acid
formula: C4H8O3
kcf:
ATOM        7
            1   C1c C    -0.0724   -0.1276
            2   C6a C     0.4483    0.1724
            3   C1b C    -0.5931    0.1690
            4   O1a O    -0.0759   -0.7310
            5   O6a O     0.9690   -0.1241
            6   O6a O     0.4448    0.7759
            7   C1a C    -1.1138   -0.1310
BOND        6
            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


entry: C05985
name: --- - 2-Propyn-1-al
formula: C3H2O
kcf:
ATOM        4
            1   C3b C     0.2621    0.0000
            2   C4a C    -0.2586   -0.3000
            3   C3a C     0.7793    0.3034
            4   O4a O    -0.7793    0.0000
BOND        3
            1     1   2 1
            2     1   3 3
            3     2   4 2


entry: C05986
formula: C3H4O
name:
--- 
- 2-Propyn-1-ol
- Prop-2-yn-1-ol
- Prop-2-yne-1-ol
- Prop-2-in-1-ol
- 1-Hydroxy-2-propyne
- 1-Propyn-3-ol
- 1-Propyn-3-yl alcohol
- 2-Propynol
- 2-Propynyl alcohol
- 3-Hydroxy-1-propyne
- 3-Propynol
- Ethynylcarbinol
- NA 1986
- Propargyl alcohol
- Propynyl alcohol

kcf:
ATOM        4
            1   C3b C     0.2621    0.0000
            2   C1b C    -0.2586   -0.3000
            3   C3a C     0.7793    0.3034
            4   O1a O    -0.7793    0.0000
BOND        3
            1     1   2 1
            2     1   3 3
            3     2   4 1


entry: C05989
name: --- - 3-Oxopropionyl-CoA
formula: C24H38N7O18P3S
kcf:
ATOM        53
            1   N4y N     0.8345    3.2000
            2   C1y C     0.5621    1.4586
            3   C8y C    -0.4655    3.2000
            4   C8x C     0.8448    3.9552
            5   C1y C     0.3310    0.7586
            6   O2x O    -0.0552    1.9069
            7   C8y C    -0.4655    3.9552
            8   N5x N    -1.1172    2.8241
            9   N5x N     0.1862    4.3379
            10  C1y C    -0.4310    0.7586
            11  O1a O     0.7759    0.1552
            12  C1y C    -0.6690    1.4759
            13  C8y C    -1.1172    4.3276
            14  C8x C    -1.7690    3.2000
            15  O2b O    -0.8103    0.2310
            16  C1b C    -1.3690    1.6931
            17  N5x N    -1.7690    3.9552
            18  N1a N    -1.1241    5.0793
            19  P1b P    -1.6035    0.2310
            20  O2b O    -2.3897    1.2138
            21  O1c O    -1.5517    0.9414
            22  O1c O    -2.3379    0.2172
            23  O3b O    -1.6069   -0.5172
            24  P1b P    -3.5724    1.2000
            25  O2c O    -3.5724   -0.5448
            26  O1c O    -3.5793    1.9276
            27  O3b O    -4.3241    1.2138
            28  P1b P    -3.5655   -2.1897
            29  O2b O    -2.7379   -2.1897
            30  O1c O    -3.5793   -3.0690
            31  O3b O    -4.2621   -2.1897
            32  C1b C    -2.1517   -1.8000
            33  C1d C    -1.5069   -2.1759
            34  C1c C    -0.8552   -1.8000
            35  C1a C    -1.5207   -2.7586
            36  C1a C    -1.5207   -1.2931
            37  C5a C    -0.2138   -2.1759
            38  O1a O    -0.8552   -1.0621
            39  N1b N     0.4345   -1.8000
            40  O5a O    -0.2138   -2.9172
            41  C1b C     1.0724   -2.1759
            42  C1b C     1.7172   -1.8000
            43  C5a C     2.3759   -2.1759
            44  N1b N     3.0207   -1.8000
            45  O5a O     2.3759   -2.9172
            46  C1b C     3.6621   -2.1759
            47  C1b C     4.3069   -1.8000
            48  S2a S     4.9586   -2.1759
            49  C5a C     5.6035   -1.8000
            50  C1b C     6.2448   -2.1759
            51  O5a O     5.6035   -1.0586
            52  C4a C     6.8897   -1.8000
            53  O4a O     6.8897   -1.0586
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   52  53 2
            53    7   9 1
            54   10  12 1
            55   14  17 1


entry: C05990
name: --- - Isoscoparine - Isoscoparin - C-Glucosyl-6 chrysoeriol - Chrysoeriol 6-C-glucoside
formula: C22H22O11
kcf:
ATOM        33
            1   C8y C    15.8601  -17.0288
            2   C8y C    15.8601  -18.4282
            3   O2x O    17.1196  -16.2825
            4   C8x C    14.6474  -16.2825
            5   C8y C    17.1196  -19.1279
            6   C8y C    14.6474  -19.1279
            7   C8y C    18.3324  -16.9822
            8   C8y C    13.4346  -17.0288
            9   C8x C    18.3324  -18.4282
            10  O5x O    17.1196  -20.5273
            11  C8y C    13.4346  -18.4282
            12  O1a O    14.6474  -20.4806
            13  C8y C    19.5452  -16.2825
            14  O1a O    12.2685  -16.3292
            15  C8x C    19.5452  -14.9298
            16  C8x C    20.7580  -16.9822
            17  C8x C    20.7580  -14.2301
            18  C8y C    21.9708  -16.3292
            19  C8y C    21.9708  -14.9298
            20  O1a O    23.1836  -14.2301
            21  O2a O    23.1369  -17.0288
            22  C1y C     9.7963  -19.1279
            23  C1y C     9.7963  -20.5273
            24  C1y C    11.0090  -21.2270
            25  C1y C    12.2218  -20.5273
            26  C1y C    12.2218  -19.1279
            27  O2x O    11.0090  -18.4282
            28  O1a O    11.0090  -22.6263
            29  C1b C     8.5834  -18.4282
            30  O1a O    13.4346  -21.2270
            31  O1a O     8.5834  -21.2270
            32  O1a O     7.3706  -19.1279
            33  C1a C    24.3665  -16.3463
BOND        36
            1     1   3 1
            2     1   4 1
            3     2   5 1
            4     2   6 1
            5     3   7 1
            6     4   8 2
            7     5   9 1
            8     5  10 2
            9     6  11 2
            10    6  12 1
            11    7  13 1
            12    8  14 1
            13   13  15 1
            14   13  16 2
            15   15  17 2
            16   16  18 1
            17   17  19 1
            18   19  20 1
            19    7   9 2
            20    8  11 1
            21   18  19 2
            22   18  21 1
            23    1   2 2
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   22  27 1
            30   26  11 1 #Up
            31   24  28 1 #Up
            32   22  29 1 #Up
            33   25  30 1 #Down
            34   23  31 1 #Down
            35   29  32 1
            36   21  33 1


entry: C05993
name: --- - Acetyl adenylate - 5'-Acetylphosphoadenosine
formula: C12H16N5O8P
kcf:
ATOM        26
            1   N4y N    30.6541  -19.6175
            2   C8y C    31.7274  -20.3584
            3   C1y C    29.3708  -20.0375
            4   C8x C    31.1382  -18.2175
            5   C8y C    32.9639  -19.4483
            6   N5x N    31.8615  -21.7815
            7   O2x O    28.2275  -19.1800
            8   C1y C    28.9391  -21.2916
            9   N5x N    32.5906  -18.2234
            10  C8y C    34.2240  -20.0025
            11  C8x C    33.1915  -22.3707
            12  C1y C    27.1193  -19.9791
            13  C1y C    27.5508  -21.2916
            14  O1a O    29.5983  -22.5691
            15  N5x N    34.3872  -21.4958
            16  N1a N    35.3322  -19.1743
            17  C1b C    25.7951  -19.5476
            18  O1a O    27.0317  -22.5457
            19  O2b O    24.7568  -20.4749
            20  P1b P    23.3568  -20.4749
            21  O7a O    21.9628  -20.4749
            22  O1c O    23.3511  -21.8749
            23  O3b O    23.3511  -19.0809
            24  C7a C    21.2628  -19.2617
            25  C1a C    19.8686  -19.2617
            26  O7a O    21.9628  -18.0543
BOND        28
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    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 2
            26    5   9 1
            27   11  15 1
            28   12  13 1


entry: C05994
name: --- - 2-Propylmalate - 2-Propylmalic acid - Malic acid, 2-propyl-
formula: C7H12O5
kcf:
ATOM        12
            1   C1d C    -0.1069   -0.2621
            2   C1b C     0.5448   -0.6345
            3   C1b C    -0.4862    0.3862
            4   C6a C    -0.7517   -0.6379
            5   O1a O     0.2655    0.3862
            6   C6a C     1.1897   -0.2586
            7   C1b C    -0.4897    1.1379
            8   O6a O    -1.4034   -0.2621
            9   O6a O    -0.7552   -1.3862
            10  O6a O     1.8345   -0.6345
            11  O6a O     1.1862    0.4931
            12  C1a C    -1.0241    1.6724
BOND        11
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     6  10 1
            10    6  11 2
            11    7  12 1


entry: C05995
name: --- - 7-Hydroxy-6-methyl-8-ribityl lumazine
formula: C12H16N4O7
kcf:
ATOM        23
            1   C8y C    -0.3448    0.7276
            2   N4y N     0.3034    0.3517
            3   C8y C    -0.3414    1.4793
            4   N5x N    -0.9897    0.3552
            5   C8y C     0.9552    0.7241
            6   C1b C     0.6759   -0.2931
            7   N5x N     0.3103    1.8517
            8   C8y C    -0.9897    1.8552
            9   C8y C    -1.6414    0.7276
            10  C8y C     0.9586    1.4724
            11  O1a O     1.5966    0.3483
            12  C1c C     0.3069   -0.9379
            13  N4x N    -1.6414    1.4793
            14  O5x O    -1.0000    2.6034
            15  O5x O    -2.2897    0.3586
            16  C1a C     1.6000    1.8552
            17  C1c C     0.6793   -1.5828
            18  O1a O    -0.4448   -0.9379
            19  C1c C     0.3103   -2.2310
            20  O1a O     1.4310   -1.5828
            21  C1b C     0.6862   -2.8759
            22  O1a O    -0.4414   -2.2241
            23  O1a O     0.3069   -3.5207
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 2
            15   10  16 1
            16   12  17 1
            17   12  18 1 #Up
            18   17  19 1
            19   17  20 1 #Down
            20   19  21 1
            21   19  22 1 #Up
            22   21  23 1
            23    7  10 1
            24    9  13 1


entry: C05997
name: --- - 3-Hydroxyisopentyl-CoA - 3-Hydroxyisopentyl coenzyme A
formula: C26H48N7O17P3S
kcf:
ATOM        54
            1   N4y N     3.6586   -0.1724
            2   C1y C     3.2000   -0.3172
            3   C8y C     4.0345   -0.4379
            4   C8x C     3.8276    0.3241
            5   O2x O     2.7966   -0.0172
            6   C1y C     3.0448   -0.7655
            7   C8y C     4.4793   -0.1103
            8   N5x N     4.0828   -0.9414
            9   N5x N     4.3414    0.3207
            10  C1y C     2.4000   -0.3000
            11  C1y C     2.5586   -0.7655
            12  O1a O     3.1931   -1.2414
            13  C8y C     4.9276   -0.3103
            14  C8x C     4.5552   -1.1552
            15  C1b C     1.9379   -0.1552
            16  O2b O     2.3966   -1.2345
            17  N5x N     4.9793   -0.8379
            18  N1a N     5.3172   -0.0172
            19  O2b O     1.9241    0.3345
            20  P1b P     1.9000   -1.2345
            21  P1b P     1.4207    0.3414
            22  O1c O     1.8931   -0.7379
            23  O1c O     1.4000   -1.2276
            24  O3b O     1.8931   -1.7241
            25  O2c O     0.9276    0.3414
            26  O1c O     1.4207    0.8379
            27  O3b O     1.4207   -0.1621
            28  P1b P     0.4276    0.3414
            29  O2b O    -0.0690    0.3414
            30  O1c O     0.4276    0.8414
            31  O3b O     0.4276   -0.1621
            32  C1b C    -0.5000    0.5931
            33  C1d C    -0.9310    0.3414
            34  C1c C    -1.3621    0.5931
            35  C1a C    -1.0621   -0.1379
            36  C1a C    -0.6862   -0.0931
            37  C5a C    -1.7931    0.3414
            38  O1a O    -1.3655    1.0897
            39  N1b N    -2.2241    0.5931
            40  O5a O    -1.7931   -0.1552
            41  C1b C    -2.6517    0.3414
            42  C1b C    -3.0828    0.5931
            43  C1c C    -3.5172    0.3414
            44  N1b N    -3.9448    0.5931
            45  O1a O    -3.5172   -0.1552
            46  C1b C    -4.3724    0.3414
            47  C1b C    -4.8035    0.5931
            48  S2a S    -5.2379    0.3414
            49  C1b C    -5.6655    0.5862
            50  C1b C    -6.0931    0.3414
            51  C1d C    -6.5172    0.5862
            52  C1a C    -6.2793    1.0172
            53  C1a C    -6.7759    1.0172
            54  O1a O    -6.9586    0.3414
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 1
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   50  51 1
            51   51  52 1
            52   51  53 1
            53   51  54 1
            54    7   9 1
            55   10  11 1
            56   14  17 1


entry: C05998
name: --- - 3-Hydroxyisovaleryl-CoA - 3-Hydroxyisovaleryl coenzyme A
formula: C26H44N7O18P3S
kcf:
ATOM        55
            1   N4y N    24.1114  -20.4897
            2   C1y C    22.8802  -20.8188
            3   C8y C    25.1171  -21.2883
            4   C8x C    24.5807  -19.2953
            5   O2x O    21.8441  -20.0632
            6   C1y C    22.4963  -22.0135
            7   C8y C    26.2020  -20.5935
            8   N5x N    25.1901  -22.5681
            9   N5x N    25.8605  -19.3562
            10  C1y C    20.8019  -20.8006
            11  C1y C    21.1980  -22.0135
            12  O1a O    23.2580  -23.0436
            13  C8y C    27.3477  -21.1603
            14  C8x C    26.3421  -23.1532
            15  C1b C    19.6073  -20.4289
            16  O2b O    20.5580  -22.9278
            17  N5x N    27.4148  -22.4402
            18  N1a N    28.4509  -20.5203
            19  O2b O    17.8826  -21.2517
            20  P1b P    19.2112  -22.9156
            21  P1b P    15.7494  -22.1598
            22  O1c O    17.9618  -22.9460
            23  O1c O    19.1990  -24.1954
            24  O3b O    19.1714  -21.5320
            25  O2c O    15.7494  -24.7379
            26  O1c O    15.7310  -20.7764
            27  O3b O    14.4756  -22.1476
            28  P1b P    15.7494  -27.3647
            29  O2b O    17.1328  -27.3647
            30  O1c O    15.7432  -28.7483
            31  O3b O    14.4816  -27.3647
            32  C1b C    18.3213  -26.6639
            33  C1d C    19.5159  -27.3585
            34  C1c C    20.7166  -26.6577
            35  C1a C    19.5159  -28.7361
            36  C1a C    19.5097  -25.9751
            37  C5a C    21.8258  -27.2977
            38  O1a O    20.7044  -25.2741
            39  N1b N    23.0205  -26.6029
            40  O5a O    21.8197  -28.6812
            41  C1b C    24.2150  -27.2916
            42  C1b C    25.4034  -26.5968
            43  C5a C    26.5981  -27.2855
            44  N1b N    27.7987  -26.5846
            45  O5a O    26.5919  -28.6690
            46  C1b C    28.9934  -27.2794
            47  C1b C    30.1878  -26.5786
            48  S2a S    31.3825  -27.2734
            49  C5a C    32.5709  -26.5724
            50  C1b C    33.7656  -27.2672
            51  O5a O    32.5649  -25.1890
            52  C1d C    34.9601  -26.5664
            53  C1a C    36.1725  -27.2664
            54  O1a O    34.9546  -25.2002
            55  C1a C    36.1725  -25.8664
BOND        57
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    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    7   9 1
            53   10  11 1
            54   14  17 1
            55   52  53 1
            56   52  54 1
            57   52  55 1


entry: C05999
name: --- - Lactaldehyde - 2-Hydroxypropionaldehyde - 2-Hydroxypropanal
formula: C3H6O2
kcf:
ATOM        5
            1   C1c C    -0.2586    0.0000
            2   C4a C     0.3897    0.3759
            3   C1a C    -0.9103    0.3759
            4   O1a O    -0.2586   -0.7517
            5   O4a O     1.0379    0.0000
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Either
            4     2   5 2


entry: C06000
name: --- - (S)-3-Hydroxyisobutyryl-CoA
formula: C25H42N7O18P3S
kcf:
ATOM        54
            1   N4y N    26.5845  -22.1577
            2   C1y C    26.0541  -24.3849
            3   C8y C    24.3456  -22.1577
            4   C8x C    26.5904  -20.8675
            5   O2x O    24.9939  -23.6188
            6   C1y C    25.6654  -25.5926
            7   C8y C    24.3456  -20.8675
            8   N5x N    23.2204  -22.8175
            9   N5x N    25.4711  -20.2135
            10  C1y C    23.9509  -24.3671
            11  C1y C    24.3574  -25.5926
            12  O1a O    26.3491  -26.4828
            13  C8y C    23.2204  -20.2253
            14  C8x C    22.1126  -22.1577
            15  C1b C    22.7549  -23.9899
            16  O2b O    23.7035  -26.5117
            17  N5x N    22.1126  -20.8675
            18  N1a N    23.2204  -19.0114
            19  O2b O    21.0695  -24.8912
            20  P1b P    22.3424  -26.4999
            21  P1b P    18.9549  -24.8443
            22  O1c O    22.2963  -25.2099
            23  O1c O    21.1580  -26.4591
            24  O3b O    22.3310  -27.7902
            25  O2c O    18.9549  -27.6249
            26  O1c O    18.9667  -23.4777
            27  O3b O    17.7408  -24.8912
            28  P1b P    18.9606  -30.3112
            29  O2b O    20.2982  -30.2818
            30  O1c O    18.9434  -31.8253
            31  O3b O    17.6763  -30.2876
            32  C1b C    21.3998  -29.6453
            33  C1d C    22.5133  -30.2818
            34  C1c C    23.6210  -29.6453
            35  C1a C    22.5657  -31.4246
            36  C1a C    22.5539  -29.0324
            37  C5a C    24.7345  -30.2818
            38  O1a O    23.6210  -28.5722
            39  N1b N    25.8421  -29.6453
            40  O5a O    24.7345  -31.4958
            41  C1b C    26.9498  -30.2818
            42  C1b C    28.0633  -29.6453
            43  C5a C    29.1709  -30.2818
            44  N1b N    30.2787  -29.6453
            45  O5a O    29.1709  -31.5661
            46  C1b C    31.3921  -30.2818
            47  C1b C    32.4998  -29.6396
            48  S2a S    33.6072  -30.2818
            49  C5a C    34.8124  -29.6100
            50  C1c C    36.0249  -30.3100
            51  C1b C    37.2373  -29.6100
            52  O5a O    34.8230  -28.2104
            53  C1a C    36.0249  -31.7098
            54  O1a O    37.2373  -28.2100
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    7   9 1
            49   10  11 1
            50   14  17 1
            51   48  49 1
            52   49  50 1
            53   50  51 1
            54   49  52 2
            55   50  53 1 #Down
            56   51  54 1


entry: C06001
name: --- - (S)-3-Hydroxyisobutyrate
formula: C4H8O3
kcf:
ATOM        7
            1   C1c C    -0.2034   -0.3552
            2   C6a C     0.5138    0.0586
            3   C1b C    -0.9207    0.0552
            4   C1a C    -0.2069   -1.1828
            5   O6a O     1.2310   -0.3483
            6   O6a O     0.5103    0.8897
            7   O1a O    -0.9241    0.8828
BOND        6
            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


entry: C06002
name: --- - (S)-Methylmalonate semialdehyde
formula: C4H6O3
kcf:
ATOM        7
            1   C1c C    -0.2034   -0.3552
            2   C6a C     0.5138    0.0586
            3   C4a C    -0.9207    0.0552
            4   C1a C    -0.2069   -1.1828
            5   O6a O     1.2310   -0.3483
            6   O6a O     0.5103    0.8897
            7   O4a O    -0.9241    0.8828
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 2


entry: C06006
name: --- - (S)-2-Aceto-2-hydroxybutanoate - (S)-2-Hydroxy-2-ethyl-3-oxobutanoate
formula: C6H10O4
kcf:
ATOM        10
            1   C1d C    22.1461  -16.0600
            2   C5a C    21.4348  -17.2649
            3   C6a C    23.3638  -15.3551
            4   C1b C    20.9286  -15.3551
            5   O1a O    22.8382  -17.2649
            6   C1a C    22.1333  -18.4761
            7   O5a O    20.0312  -17.2584
            8   O6a O    24.5622  -16.0600
            9   O6a O    23.3510  -13.9515
            10  C1a C    19.7171  -16.0600
BOND        9
            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     3   9 2
            9     4  10 1


entry: C06007
formula: C6H12O4
name:
--- 
- (R)-2,3-Dihydroxy-3-methylpentanoate
- (R)-2,3-Dihydroxy-3-methylvalerate
- (2R,3R)-2,3-Dihydroxy-3-methylpentanoate

kcf:
ATOM        10
            1   C1d C    21.5348  -15.8515
            2   C1c C    22.7478  -16.5574
            3   C1b C    20.3156  -16.5574
            4   C1a C    22.2215  -14.6386
            5   O1a O    20.8289  -14.6386
            6   C6a C    23.9669  -15.8515
            7   O1a O    22.7413  -18.0900
            8   C1a C    19.1091  -15.8643
            9   O6a O    25.1671  -16.5574
            10  O6a O    23.9606  -14.4460
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     6   9 1
            9     6  10 2


entry: C06008
formula: C6H10O3
name:
--- 
- (3R)-3-Methyl-2-oxopentanoic acid
- (R)-2-Oxo-3-methylpentanoic acid
- (R)-2-Oxo-3-methylpentanoate

kcf:
ATOM        9
            1   C5a C    22.7406  -16.5053
            2   C1c C    21.5217  -15.7996
            3   C6a C    23.9530  -15.7996
            4   O5a O    22.7341  -17.9037
            5   C1b C    20.3028  -16.5053
            6   C1a C    21.5154  -14.4075
            7   O6a O    25.1590  -16.5053
            8   O6a O    23.9466  -14.3947
            9   C1a C    19.0969  -15.8188
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     5   9 1


entry: C06010
name: --- - (S)-2-Acetolactate - (S)-2-Hydroxy-2-methyl-3-oxobutanoate
formula: C5H8O4
kcf:
ATOM        9
            1   C1d C    22.3620  -16.7157
            2   C5a C    21.1537  -16.0264
            3   C6a C    23.5749  -16.0102
            4   C1a C    22.0023  -18.0720
            5   O1a O    23.0610  -17.9350
            6   C1a C    19.9473  -16.7256
            7   O5a O    21.1518  -14.6189
            8   O6a O    24.7832  -16.7060
            9   O6a O    23.5730  -14.6092
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 2


entry: C06011
name: --- - Benzenamine sulfate
formula: C6H6NO3S
kcf:
ATOM        11
            1   C8y C    -0.2724   -0.0069
            2   N1b N     0.4759    0.0034
            3   C8x C    -0.6517    0.6414
            4   C8x C    -0.6448   -0.6586
            5   S4a S     1.2276    0.0103
            6   C8x C    -1.4000    0.6379
            7   C8x C    -1.3966   -0.6621
            8   O3c O     1.2310   -0.7379
            9   O3c O     1.2276    0.7621
            10  O0  O     1.9759    0.0207 #-
            11  C8x C    -1.7724   -0.0138
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 2
            9     5  10 1
            10    6  11 1
            11    7  11 2


entry: C06015
name: --- - Alkenate - Alkene acid - Unsaturated fatty acid anion
formula: C2H2OR
kcf:
ATOM        4
            1   C2b C    -0.3276    0.1828
            2   C2b C     0.3241   -0.1862
            3   R   R    -0.9759   -0.1897
            4   O0  O     0.9793    0.1931 #-
BOND        3
            1     1   2 2
            2     1   3 1
            3     2   4 1


entry: C06017
name: --- - dTDP-D-glucuronate
formula: C16H24N2O17P2
kcf:
ATOM        37
            1   C1y C     3.6483   -0.7310
            2   N4y N     4.0586    0.2310
            3   O2x O     3.0483   -0.3034
            4   C1x C     3.4138   -1.4379
            5   C8y C     4.6931    0.6034
            6   C8x C     3.4103    0.6034
            7   C1y C     2.4517   -0.7310
            8   C1y C     2.6828   -1.4379
            9   N4x N     4.6931    1.3448
            10  O5x O     5.3345    0.2345
            11  C8y C     3.4103    1.3448
            12  C1b C     1.9966   -0.0483
            13  O1a O     2.3034   -2.0793
            14  C8y C     4.0552    1.7172
            15  C1a C     2.7759    1.7172
            16  O2b O     1.2138    0.3621
            17  O5x O     4.0552    2.4483
            18  P1b P     0.3414    0.3621
            19  O2c O    -0.5379    0.3621
            20  O1c O     0.3310    1.2414
            21  O3b O     0.3310   -0.5207
            22  P1b P    -1.4172    0.3621
            23  O2b O    -2.2966    0.3621
            24  O1c O    -1.4241    1.2414
            25  O3b O    -1.4241   -0.5207
            26  C1y C    -3.0552   -0.0828
            27  O2x O    -3.8172    0.3517
            28  C1y C    -3.0552   -0.9586
            29  C1y C    -4.5759   -0.0828
            30  C1y C    -3.8172   -1.4034
            31  O1a O    -2.2966   -1.4034
            32  C1y C    -4.5759   -0.9586
            33  C6a C    -5.3448    0.3517
            34  O1a O    -3.8276   -2.2828
            35  O1a O    -5.3448   -1.4000
            36  O6a O    -5.3483    1.2379
            37  O6a O    -6.0966   -0.0724
BOND        39
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #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   33  37 2
            37    7   8 1
            38   11  14 1
            39   30  32 1


entry: C06018
name: --- - dTDP-4-acetamido-4,6-dideoxy-D-glucose
formula: C18H29N3O15P2
kcf:
ATOM        38
            1   C1y C     3.8690    0.1069
            2   N4y N     4.2966    1.3207
            3   O2x O     3.2000    0.5793
            4   C1x C     3.6138   -0.6759
            5   C8y C     3.5931    1.7379
            6   C8x C     5.0138    1.7379
            7   C1y C     2.5448    0.1069
            8   C1y C     2.7931   -0.6759
            9   N4x N     3.5931    2.5655
            10  O5x O     2.8828    1.3345
            11  C8y C     5.0138    2.5655
            12  C1b C     1.7690    0.3621
            13  O1a O     2.3138   -1.3310
            14  C8y C     4.3000    2.9724
            15  C1a C     5.7207    2.9724
            16  O2b O     1.1655   -0.1793
            17  O5x O     4.2966    3.7897
            18  P1b P     0.3483   -0.1759
            19  O2c O    -0.4690   -0.1759
            20  O1c O     0.3483    0.6345
            21  O3b O     0.3483   -0.9966
            22  P1b P    -1.2862   -0.1759
            23  O2b O    -2.1000   -0.1793
            24  O1c O    -1.2862    0.6345
            25  O3b O    -1.2862   -0.9966
            26  C1y C    -2.8069   -0.5862
            27  C1y C    -2.8069   -1.4000
            28  O2x O    -3.5207   -0.1793
            29  C1y C    -3.5207   -1.8138
            30  O1a O    -2.1000   -1.8138
            31  C1y C    -4.2276   -0.5862
            32  C1y C    -4.2276   -1.4000
            33  O1a O    -3.5207   -2.6276
            34  C1a C    -4.9241   -0.1793
            35  N1b N    -4.9241   -1.8138
            36  C5a C    -5.7345   -1.8138
            37  C1a C    -6.1448   -2.5138
            38  O5a O    -6.1379   -1.1069
BOND        40
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Down
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   29  32 1
            32   29  33 1 #Up
            33   31  34 1 #Up
            34   32  35 1 #Down
            35   35  36 1
            36   36  37 1
            37   36  38 2
            38    7   8 1
            39   11  14 1
            40   31  32 1


entry: C06019
name: --- - D-arabino-3-Hexulose 6-phosphate - D-arabino-6-Phospho-hex-3-ulose
formula: C6H13O9P
kcf:
ATOM        16
            1   C1c C     9.1700  -15.9600
            2   C1c C    10.3600  -16.6600
            3   C5a C     7.9800  -16.6600
            4   O1a O     9.1700  -14.5600
            5   C1b C    11.6200  -15.9600
            6   O1a O    10.3600  -18.0600
            7   C1c C     6.7200  -15.9600
            8   O5a O     7.9800  -18.0600
            9   O2b O    12.8100  -16.6600
            10  C1b C     5.5300  -16.6600
            11  P1b P    14.2100  -16.6600
            12  O1c O    15.6100  -16.6600
            13  O1c O    14.2100  -15.2600
            14  O3b O    14.2100  -18.0600
            15  O1a O     4.3400  -15.9600
            16  O1a O     6.7200  -14.5600
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   11  12 1
            12   11  13 1
            13   11  14 2
            14   10  15 1
            15    7  16 1 #Up


entry: C06020
name: --- - Methylcorrinoid
formula: C19HN4R21
kcf:
ATOM        44
            1   C1z C    -1.3897   -0.7034
            2   C1z C    -1.4241    0.7621
            3   N1x N    -0.5690   -0.9517
            4   C1z C    -1.8000   -1.3172
            5   R   R    -2.1586   -0.4931
            6   N2x N    -0.6724    1.0172
            7   C1z C    -1.9000    1.4000
            8   R   R    -2.1172    0.3724
            9   C2y C    -0.5931   -1.7414
            10  C1z C    -1.3517   -1.9690
            11  R   R    -2.5931   -1.9862
            12  R   R    -2.7931   -1.1414
            13  C2y C    -0.6793    1.8103
            14  C1z C    -1.4379    2.0483
            15  R   R    -2.6655    1.2000
            16  R   R    -2.5862    1.8000
            17  C2y C     0.0345   -2.2310
            18  R   R    -1.2276   -2.7862
            19  R   R    -1.9517   -2.5483
            20  C2y C    -0.0448    2.2828
            21  R   R    -2.1276    2.4448
            22  R   R    -1.4414    2.8414
            23  C2y C     0.6690   -1.7517
            24  R   R     0.0310   -3.0207
            25  C2y C     0.6069    1.8276
            26  R   R    -0.0586    3.0759
            27  N2x N     0.6552   -0.9586
            28  C1z C     1.4276   -1.9862
            29  N2x N     0.6276    1.0379
            30  C1z C     1.3621    2.0897
            31  C2y C     1.4069   -0.7034
            32  C1z C     1.8828   -1.3345
            33  R   R     1.4552   -2.8690
            34  R   R     2.0138   -2.5069
            35  C2y C     1.3828    0.8069
            36  C1z C     1.8379    1.4586
            37  R   R     1.4138    2.7862
            38  R   R     2.1207    2.3000
            39  C2y C     1.6414    0.0552
            40  R   R     2.7345   -1.1414
            41  R   R     2.5345   -1.9414
            42  R   R     2.6552    1.7414
            43  R   R     2.6552    0.8552
            44  R   R     2.4345    0.0690
BOND        48
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Either
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Either
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    4  12 1
            12    6  13 2
            13    7  14 1
            14    7  15 1
            15    7  16 1
            16    9  17 2
            17   10  18 1
            18   10  19 1
            19   13  20 1
            20   14  21 1
            21   14  22 1
            22   17  23 1
            23   17  24 1
            24   20  25 2
            25   20  26 1
            26   23  27 2
            27   23  28 1
            28   25  29 1
            29   25  30 1
            30   27  31 1
            31   28  32 1
            32   28  33 1
            33   28  34 1
            34   29  35 2
            35   30  36 1
            36   30  37 1
            37   30  38 1
            38   31  39 2
            39   32  40 1
            40   32  41 1
            41   36  42 1
            42   36  43 1
            43   39  44 1
            44    9  10 1
            45   13  14 1
            46   31  32 1
            47   35  36 1
            48   35  39 1


entry: C06021
name: --- - Corrinoid
formula: C19HN4R21
kcf:
ATOM        44
            1   C1z C    -1.3897   -0.7034
            2   C1z C    -1.4241    0.7621
            3   N1x N    -0.5690   -0.9517
            4   C1z C    -1.8000   -1.3172
            5   R   R    -2.1586   -0.4931
            6   N2x N    -0.6724    1.0172
            7   C1z C    -1.9000    1.4000
            8   R   R    -2.1172    0.3724
            9   C2y C    -0.5931   -1.7414
            10  C1z C    -1.3517   -1.9655
            11  R   R    -2.5931   -1.9862
            12  R   R    -2.7931   -1.1448
            13  C2y C    -0.6828    1.8103
            14  C1z C    -1.4379    2.0483
            15  R   R    -2.6655    1.2000
            16  R   R    -2.5862    1.8000
            17  C2y C     0.0379   -2.2310
            18  R   R    -1.2276   -2.7862
            19  R   R    -1.9517   -2.5483
            20  C2y C    -0.0448    2.2828
            21  R   R    -2.1276    2.4448
            22  R   R    -1.4414    2.8414
            23  C2y C     0.6690   -1.7517
            24  R   R     0.0310   -3.0207
            25  C2y C     0.6069    1.8276
            26  R   R    -0.0586    3.0759
            27  N2x N     0.6552   -0.9586
            28  C1z C     1.4276   -1.9862
            29  N2x N     0.6276    1.0379
            30  C1z C     1.3621    2.0897
            31  C2y C     1.4069   -0.7034
            32  C1z C     1.8828   -1.3345
            33  R   R     1.4552   -2.8690
            34  R   R     2.0138   -2.5069
            35  C2y C     1.3828    0.8069
            36  C1z C     1.8379    1.4586
            37  R   R     1.4138    2.7862
            38  R   R     2.1207    2.3000
            39  C2y C     1.6414    0.0552
            40  R   R     2.7345   -1.1448
            41  R   R     2.5345   -1.9414
            42  R   R     2.6552    1.7414
            43  R   R     2.6552    0.8552
            44  R   R     2.4345    0.0690
BOND        48
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Either
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Either
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    4  12 1
            12    6  13 2
            13    7  14 1
            14    7  15 1
            15    7  16 1
            16    9  17 2
            17   10  18 1
            18   10  19 1
            19   13  20 1
            20   14  21 1
            21   14  22 1
            22   17  23 1
            23   17  24 1
            24   20  25 2
            25   20  26 1
            26   23  27 2
            27   23  28 1
            28   25  29 1
            29   25  30 1
            30   27  31 1
            31   28  32 1
            32   28  33 1
            33   28  34 1
            34   29  35 2
            35   30  36 1
            36   30  37 1
            37   30  38 1
            38   31  39 2
            39   32  40 1
            40   32  41 1
            41   36  42 1
            42   36  43 1
            43   39  44 1
            44    9  10 1
            45   13  14 1
            46   31  32 1
            47   35  36 1
            48   35  39 1


entry: C06022
formula: C29H51N3O18P2
name:
--- 
- UDP-3-O-(3-hydroxytetradecanoyl)-D-glucosamine
- UDP-3-O-(beta-hydroxymyristoyl)-D-glucosamine

kcf:
ATOM        52
            1   C1y C    29.5574  -20.0196
            2   N4y N    30.9648  -18.0516
            3   O2x O    28.4937  -19.1534
            4   C1y C    29.0605  -21.2998
            5   C8y C    29.7611  -17.3700
            6   C8x C    32.1560  -17.3510
            7   C1y C    27.3409  -19.8986
            8   C1y C    27.6911  -21.2233
            9   O1a O    29.7421  -22.4908
            10  N4x N    29.7484  -15.9816
            11  O5x O    28.5574  -18.0516
            12  C8x C    32.1495  -15.9689
            13  C1b C    26.0161  -19.5420
            14  O1a O    26.9906  -22.4145
            15  C8y C    30.9458  -15.2810
            16  O2b O    25.6594  -18.2108
            17  O5x O    30.9331  -13.8926
            18  P1b P    24.2773  -18.2108
            19  O2c O    22.8888  -18.2108
            20  O1c O    24.2710  -16.8287
            21  O3b O    24.2710  -19.5992
            22  P1b P    21.5067  -18.2108
            23  O2b O    20.1183  -18.2108
            24  O1c O    21.5004  -16.8287
            25  O3b O    21.5004  -19.5992
            26  C1y C    18.9336  -18.9114
            27  C1y C    18.9336  -20.2998
            28  O2x O    17.7363  -18.2173
            29  C1y C    17.7363  -20.9878
            30  N1a N    20.1183  -20.9878
            31  C1y C    16.5324  -18.9114
            32  C1y C    16.5324  -20.2998
            33  O7a O    17.7171  -22.3762
            34  C1b C    15.3352  -18.2173
            35  O1a O    15.3352  -20.9814
            36  C7a C    17.7109  -23.7584
            37  O1a O    15.3287  -16.8351
            38  C1b C    18.9018  -24.4462
            39  O7a O    16.5134  -24.4462
            40  C1c C    20.0993  -23.7519
            41  C1b C    21.2902  -24.4398
            42  O1a O    20.0865  -22.3698
            43  C1b C    22.4812  -23.7456
            44  C1b C    23.6786  -24.4335
            45  C1b C    24.8696  -23.7392
            46  C1b C    26.0608  -24.4207
            47  C1b C    27.2517  -23.7329
            48  C1b C    28.4492  -24.4143
            49  C1b C    29.6401  -23.7202
            50  C1b C    30.8311  -24.4080
            51  C1b C    32.0285  -23.7137
            52  C1a C    33.2195  -24.4015
BOND        54
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 1
            15   13  16 1
            16   15  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Up
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   29  32 1
            32   29  33 1 #Up
            33   31  34 1 #Up
            34   32  35 1 #Down
            35   33  36 1
            36   34  37 1
            37   36  38 1
            38   36  39 2
            39   38  40 1
            40   40  41 1
            41   40  42 1
            42   41  43 1
            43   43  44 1
            44   44  45 1
            45   45  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   50  51 1
            51   51  52 1
            52    7   8 1
            53   12  15 1
            54   31  32 1


entry: C06023
name: --- - D-Glucosaminide
formula: C12H24N2O10(C6H11NO3)n
kcf:
ATOM        34
            1   C1y C    -0.7724   -0.0690
            2   C1y C    -0.3552    0.6448
            3   O2a O    -1.7862   -0.0621
            4   C1y C    -0.3655   -0.7828
            5   O2x O     0.4690    0.6379
            6   C1b C    -0.7621    1.3586
            7   C1y C    -2.6103   -0.0517
            8   C1y C     0.4621   -0.7897
            9   O1a O    -0.7828   -1.4966
            10  C1y C     0.8793   -0.0793
            11  O1a O    -0.2414    2.1000
            12  O2x O    -3.0172    0.6690
            13  C1y C    -3.0310   -0.7621
            14  N1a N     0.8690   -1.5069
            15  O2a O     2.0172   -0.0828
            16  C1y C    -3.8414    0.6759
            17  C1y C    -3.8552   -0.7517
            18  N1a N    -2.6276   -1.4793
            19  C1y C     2.8414   -0.0690
            20  C1y C    -4.2621   -0.0379
            21  C1b C    -4.2483    1.3931
            22  O1a O    -4.2759   -1.4621
            23  C1y C     3.2448    0.6517
            24  C1y C     3.2655   -0.7759
            25  O1a O    -5.0862   -0.0276
            26  O1a O    -3.8276    2.1034
            27  O2x O     4.0690    0.6655
            28  C1b C     2.8207    1.3621
            29  C1y C     4.0897   -0.7621
            30  O1a O     2.8655   -1.4966
            31  C1y C     4.4931   -0.0448
            32  O1a O     3.2241    2.0828
            33  N1a N     4.5138   -1.4724
            34  O1a O     5.3172   -0.0345
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
            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   27  31 1
            31   28  32 1
            32   29  33 1 #Down
            33   31  34 1 #Up
            34    8  10 1
            35   17  20 1
            36   29  31 1


entry: C06024
formula: C76H142N2O30P2
name:
--- 
- 3-Deoxy-D-manno-octulosonyl-lipid IV(A)
- KDO-lipid IV(A)
- 3-Deoxy-D-manno-octulosonyl-2',3',2',3'-tetrakis(beta- hydroxymyristoyl)-D-glucosaminyl-1,6-beta-D-glucosamine 1,4'-bisphosphate

kcf:
ATOM        110
            1   C1y C    -1.2000    0.9552
            2   C1y C    -0.7517    1.2138
            3   C1y C    -1.6483    1.2138
            4   O7a O    -1.2000    0.4345
            5   C1y C    -0.7517    1.7345
            6   N1b N    -0.3034    0.9552
            7   C1y C    -1.6483    1.7345
            8   O2b O    -2.1034    0.9552
            9   C7a C    -1.6483    0.1724
            10  O2x O    -1.2000    1.9966
            11  O2a O    -0.3034    1.9966
            12  C5a C    -0.3034    0.4345
            13  C1b C    -2.1034    1.9966
            14  P1b P    -2.6241    0.9586
            15  C1b C    -1.6483   -0.3483
            16  O7a O    -2.1000    0.4345
            17  C1b C     0.1483    2.2552
            18  C1b C     0.1483    0.1724
            19  O5a O    -0.7517    0.1724
            20  O2a O    -2.1034    2.5172
            21  O1c O    -2.6276    1.4759
            22  O1c O    -3.1448    0.9586
            23  O3b O    -2.6276    0.4379
            24  C1c C    -2.1000   -0.6069
            25  C1y C     0.6000    1.9931
            26  C1c C     0.1517   -0.3483
            27  C1z C    -2.1103    3.0379
            28  C1b C    -2.1000   -1.1276
            29  O1a O    -2.5517   -0.3483
            30  C1y C     0.6000    1.4759
            31  O2x O     1.0517    2.2517
            32  C1b C    -0.3000   -0.6069
            33  O1a O     0.6034   -0.6069
            34  O2x O    -2.1103    3.5586
            35  C1x C    -2.5586    2.7759
            36  C6a C    -1.6345    2.8483
            37  C1b C    -2.5517   -1.3897
            38  C1y C     1.0517    1.2138
            39  O1a O     0.1483    1.2138
            40  C1y C     1.5035    1.9931
            41  C1b C    -0.3000   -1.1241
            42  C1y C    -2.5586    3.8172
            43  C1y C    -3.0103    3.0379
            44  O6a O    -1.6103    2.3379
            45  O6a O    -1.2034    3.1241
            46  C1b C    -2.5483   -1.9103
            47  C1y C     1.5035    1.4759
            48  O7a O     1.0517    0.6931
            49  O2b O     1.9517    2.2517
            50  C1b C    -0.7517   -1.3862
            51  C1y C    -3.0103    3.5586
            52  C1c C    -2.5483    4.3069
            53  O1a O    -3.4172    2.7586
            54  C1b C    -3.0000   -2.1690
            55  N1b N     1.9517    1.2138
            56  C7a C     1.5069    0.4345
            57  P1b P     1.9517    2.7724
            58  C1b C    -0.7517   -1.9103
            59  O1a O    -3.4724    3.7897
            60  C1b C    -2.1276    4.5690
            61  O1a O    -3.0586    4.5862
            62  C1b C    -3.0000   -2.6897
            63  C5a C     2.4035    1.4759
            64  C1b C     1.5069   -0.0862
            65  O7a O     1.9517    0.6931
            66  O1c O     1.4310    2.7759
            67  O1c O     1.9483    3.2931
            68  O3b O     2.4724    2.7724
            69  C1b C    -1.2000   -2.1655
            70  O1a O    -2.1276    5.0966
            71  C1b C    -3.4517   -2.9483
            72  C1b C     2.8517    1.2138
            73  O5a O     2.4000    1.9966
            74  C1c C     1.9552   -0.3483
            75  C1b C    -1.2000   -2.6862
            76  C1b C    -3.4517   -3.4690
            77  C1c C     2.8552    0.6931
            78  C1b C     1.9552   -0.8655
            79  O1a O     2.4035   -0.0862
            80  C1b C    -1.6483   -2.9517
            81  C1b C    -3.9034   -3.7276
            82  C1b C     3.3034    0.4345
            83  O1a O     2.4035    0.4345
            84  C1b C     2.4069   -1.1241
            85  C1b C    -1.6483   -3.4724
            86  C1b C    -3.9034   -4.2483
            87  C1b C     3.3000   -0.0931
            88  C1b C     2.4069   -1.6448
            89  C1b C    -2.0966   -3.7310
            90  C1b C    -4.3552   -4.5103
            91  C1b C     3.7586   -0.3621
            92  C1b C     2.8552   -1.9103
            93  C1b C    -2.0966   -4.2517
            94  C1a C    -4.3552   -5.0310
            95  C1b C     3.7586   -0.8897
            96  C1b C     2.8586   -2.4276
            97  C1a C    -2.5483   -4.5138
            98  C1b C     4.2138   -1.1517
            99  C1b C     3.3069   -2.6862
            100 C1b C     4.2103   -1.6724
            101 C1b C     3.3069   -3.2034
            102 C1b C     4.6621   -1.9345
            103 C1b C     3.7586   -3.4655
            104 C1b C     4.6586   -2.4552
            105 C1b C     3.7552   -3.9862
            106 C1b C     5.1103   -2.7138
            107 C1b C     4.2069   -4.2483
            108 C1b C     5.1069   -3.2345
            109 C1a C     4.2069   -4.7655
            110 C1a C     5.5552   -3.5000
BOND        112
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    6  12 1
            12    7  13 1 #Up
            13    8  14 1
            14    9  15 1
            15    9  16 2
            16   11  17 1
            17   12  18 1
            18   12  19 2
            19   13  20 1
            20   14  21 1
            21   14  22 1
            22   14  23 2
            23   15  24 1
            24   25  17 1 #Up
            25   18  26 1
            26   20  27 1
            27   24  28 1
            28   24  29 1
            29   25  30 1
            30   25  31 1
            31   26  32 1
            32   26  33 1
            33   27  34 1
            34   27  35 1
            35   27  36 1 #Up
            36   28  37 1
            37   30  38 1
            38   30  39 1 #Down
            39   31  40 1
            40   32  41 1
            41   34  42 1
            42   35  43 1
            43   36  44 1
            44   36  45 2
            45   37  46 1
            46   38  47 1
            47   38  48 1 #Up
            48   40  49 1 #Down
            49   41  50 1
            50   42  51 1
            51   42  52 1 #Up
            52   43  53 1 #Up
            53   46  54 1
            54   47  55 1 #Down
            55   48  56 1
            56   49  57 1
            57   50  58 1
            58   51  59 1 #Up
            59   52  60 1
            60   52  61 1 #Down
            61   54  62 1
            62   55  63 1
            63   56  64 1
            64   56  65 2
            65   57  66 1
            66   57  67 1
            67   57  68 2
            68   58  69 1
            69   60  70 1
            70   62  71 1
            71   63  72 1
            72   63  73 2
            73   64  74 1
            74   69  75 1
            75   71  76 1
            76   72  77 1
            77   74  78 1
            78   74  79 1
            79   75  80 1
            80   76  81 1
            81   77  82 1
            82   77  83 1
            83   78  84 1
            84   80  85 1
            85   81  86 1
            86   82  87 1
            87   84  88 1
            88   85  89 1
            89   86  90 1
            90   87  91 1
            91   88  92 1
            92   89  93 1
            93   90  94 1
            94   91  95 1
            95   92  96 1
            96   93  97 1
            97   95  98 1
            98   96  99 1
            99   98 100 1
            100  99 101 1
            101 100 102 1
            102 101 103 1
            103 102 104 1
            104 103 105 1
            105 104 106 1
            106 105 107 1
            107 106 108 1
            108 107 109 1
            109 108 110 1
            110   7  10 1
            111  40  47 1
            112  43  51 1


entry: C06025
name: --- - Di[3-deoxy-D-manno-octulosonyl]-lipid IV(A) - KDO2-lipid IV(A)
formula: C84H154N2O37P2
kcf:
ATOM        125
            1   C1y C    -0.6621    0.6724
            2   C1y C    -1.1103    0.9310
            3   C1y C    -0.2138    0.9310
            4   O7a O    -0.6621    0.1552
            5   C1y C    -1.1103    1.4483
            6   O2b O    -1.5621    0.6724
            7   C1y C    -0.2138    1.4483
            8   N1b N     0.2345    0.6759
            9   C7a C    -1.1069   -0.1034
            10  O2x O    -0.6621    1.7103
            11  C1b C    -1.5621    1.7103
            12  P1b P    -2.0793    0.6759
            13  O2a O     0.2345    1.7103
            14  C5a C     0.2345    0.1552
            15  C1b C    -1.1069   -0.6241
            16  O7a O    -1.5621    0.1552
            17  O2a O    -1.5621    2.2276
            18  O1c O    -2.0828    1.1931
            19  O1c O    -2.6000    0.6759
            20  O3b O    -2.0828    0.1586
            21  C1b C     0.6793    1.9655
            22  C1b C     0.6793   -0.1034
            23  O5a O    -0.2138   -0.1034
            24  C1c C    -1.5586   -0.8793
            25  C1z C    -1.5690    2.7483
            26  C1y C     1.1310    1.7103
            27  C1c C     0.6828   -0.6241
            28  C1b C    -1.5586   -1.4000
            29  O1a O    -2.0069   -0.6241
            30  C1x C    -2.0172    2.4862
            31  O2x O    -1.5690    3.2655
            32  C6a C    -1.0966    2.5586
            33  C1y C     1.1310    1.1897
            34  O2x O     1.5793    1.9655
            35  C1b C     0.2345   -0.8793
            36  O1a O     1.1345   -0.8828
            37  C1b C    -2.0069   -1.6586
            38  C1y C    -2.4655    2.7483
            39  C1y C    -2.0172    3.5241
            40  O6a O    -1.0724    2.0517
            41  O6a O    -0.6690    2.8345
            42  C1y C     1.5793    0.9310
            43  O1a O     0.6793    0.9310
            44  C1y C     2.0276    1.7103
            45  C1b C     0.2345   -1.3966
            46  C1b C    -2.0069   -2.1793
            47  O2a O    -2.8690    2.4724
            48  C1y C    -2.4655    3.2655
            49  C1c C    -2.0586    4.0517
            50  C1y C     2.0276    1.1897
            51  O7a O     1.5793    0.4138
            52  O2b O     2.4759    1.9655
            53  C1b C    -0.2138   -1.6586
            54  C1b C    -2.4552   -2.4345
            55  C1z C    -3.3034    2.2069
            56  O1a O    -2.9241    3.4966
            57  C1b C    -1.6310    4.3345
            58  O1a O    -2.5138    4.2897
            59  N1b N     2.4759    0.9310
            60  C7a C     2.0310    0.1552
            61  P1b P     2.4759    2.4828
            62  C1b C    -0.2138   -2.1793
            63  C1b C    -2.4552   -2.9552
            64  O2x O    -3.7552    2.4483
            65  C1x C    -3.2897    1.6965
            66  C6a C    -2.8621    1.9552
            67  O1a O    -1.6552    4.8414
            68  C5a C     2.9276    1.1931
            69  C1b C     2.0310   -0.3621
            70  O7a O     2.4759    0.4138
            71  O1c O     1.9552    2.4862
            72  O1c O     2.4724    3.0035
            73  O3b O     2.9931    2.4862
            74  C1b C    -0.6621   -2.4345
            75  C1b C    -2.9035   -3.2138
            76  C1y C    -4.1931    2.1862
            77  C1y C    -3.7310    1.4241
            78  O6a O    -2.4241    2.2138
            79  O6a O    -2.8586    1.4448
            80  C1b C     3.3759    0.9310
            81  O5a O     2.9241    1.7103
            82  C1c C     2.4793   -0.6207
            83  C1b C    -0.6621   -2.9517
            84  C1b C    -2.9035   -3.7310
            85  C1y C    -4.1793    1.6724
            86  C1c C    -4.6448    2.4310
            87  O1a O    -3.7172    0.9103
            88  C1c C     3.3759    0.4138
            89  C1b C     2.4793   -1.1414
            90  O1a O     2.9276   -0.3621
            91  C1b C    -1.1069   -3.2138
            92  C1b C    -3.3517   -3.9897
            93  O1a O    -4.6241    1.4034
            94  C1b C    -4.6552    2.9414
            95  O1a O    -5.0828    2.1655
            96  C1b C     3.8207    0.1552
            97  O1a O     2.9276    0.1552
            98  C1b C     2.9310   -1.3966
            99  C1b C    -1.1069   -3.7345
            100 C1b C    -3.3517   -4.5069
            101 O1a O    -5.1069    3.1828
            102 C1b C     3.8172   -0.3690
            103 C1b C     2.9310   -1.9138
            104 C1b C    -1.5552   -3.9931
            105 C1b C    -3.8000   -4.7655
            106 C1b C     4.2759   -0.6345
            107 C1b C     3.3793   -2.1793
            108 C1b C    -1.5552   -4.5103
            109 C1a C    -3.8000   -5.2862
            110 C1b C     4.2724   -1.1621
            111 C1b C     3.3793   -2.6966
            112 C1a C    -2.0035   -4.7690
            113 C1b C     4.7276   -1.4241
            114 C1b C     3.8276   -2.9483
            115 C1b C     4.7241   -1.9414
            116 C1b C     3.8276   -3.4690
            117 C1b C     5.1724   -2.2034
            118 C1b C     4.2724   -3.7276
            119 C1b C     5.1690   -2.7207
            120 C1b C     4.2724   -4.2448
            121 C1b C     5.6172   -2.9793
            122 C1b C     4.7207   -4.5034
            123 C1b C     5.6172   -3.4966
            124 C1a C     4.7207   -5.0241
            125 C1a C     6.0655   -3.7586
BOND        128
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    6  12 1
            12    7  13 1 #Up
            13    8  14 1
            14    9  15 1
            15    9  16 2
            16   11  17 1
            17   12  18 1
            18   12  19 1
            19   12  20 2
            20   13  21 1
            21   14  22 1
            22   14  23 2
            23   15  24 1
            24   17  25 1
            25   26  21 1 #Up
            26   22  27 1
            27   24  28 1
            28   24  29 1
            29   25  30 1
            30   25  31 1
            31   25  32 1 #Up
            32   26  33 1
            33   26  34 1
            34   27  35 1
            35   27  36 1
            36   28  37 1
            37   30  38 1
            38   31  39 1
            39   32  40 1
            40   32  41 2
            41   33  42 1
            42   33  43 1 #Down
            43   34  44 1
            44   35  45 1
            45   37  46 1
            46   38  47 1 #Up
            47   38  48 1
            48   39  49 1 #Up
            49   42  50 1
            50   42  51 1 #Up
            51   44  52 1 #Down
            52   45  53 1
            53   46  54 1
            54   55  47 1 #Down
            55   48  56 1 #Up
            56   49  57 1
            57   49  58 1 #Down
            58   50  59 1 #Down
            59   51  60 1
            60   52  61 1
            61   53  62 1
            62   54  63 1
            63   55  64 1
            64   55  65 1
            65   55  66 1 #Up
            66   57  67 1
            67   59  68 1
            68   60  69 1
            69   60  70 2
            70   61  71 1
            71   61  72 1
            72   61  73 2
            73   62  74 1
            74   63  75 1
            75   64  76 1
            76   65  77 1
            77   66  78 1
            78   66  79 2
            79   68  80 1
            80   68  81 2
            81   69  82 1
            82   74  83 1
            83   75  84 1
            84   76  85 1
            85   76  86 1 #Up
            86   77  87 1 #Up
            87   80  88 1
            88   82  89 1
            89   82  90 1
            90   83  91 1
            91   84  92 1
            92   85  93 1 #Up
            93   86  94 1
            94   86  95 1 #Down
            95   88  96 1
            96   88  97 1
            97   89  98 1
            98   91  99 1
            99   92 100 1
            100  94 101 1
            101  96 102 1
            102  98 103 1
            103  99 104 1
            104 100 105 1
            105 102 106 1
            106 103 107 1
            107 104 108 1
            108 105 109 1
            109 106 110 1
            110 107 111 1
            111 108 112 1
            112 110 113 1
            113 111 114 1
            114 113 115 1
            115 114 116 1
            116 115 117 1
            117 116 118 1
            118 117 119 1
            119 118 120 1
            120 119 121 1
            121 120 122 1
            122 121 123 1
            123 122 124 1
            124 123 125 1
            125   7  10 1
            126  39  48 1
            127  44  50 1
            128  77  85 1


entry: C06026
name: --- - Di[3-deoxy-D-manno-octulosonyl]-lipid A - KDO2-lipid (A)
formula: C110H202N2O39P2
kcf:
ATOM        153
            1   C1y C    -0.2690    1.1862
            2   C1y C     0.1483    1.4276
            3   C1y C    -0.6862    1.4276
            4   O7a O    -0.2690    0.7069
            5   C1y C     0.1483    1.9069
            6   N1b N     0.5621    1.1862
            7   C1y C    -0.6862    1.9069
            8   O2b O    -1.1035    1.1862
            9   C7a C    -0.6828    0.4655
            10  O2x O    -0.2690    2.1483
            11  O2a O     0.5621    2.1483
            12  C5a C     0.5621    0.7069
            13  C1b C    -1.1035    2.1483
            14  P1b P    -1.5862    1.1897
            15  C1b C    -0.6828   -0.0138
            16  O7a O    -1.1035    0.7034
            17  C1b C     0.9759    2.3897
            18  C1b C     0.9759    0.4655
            19  O5a O     0.1483    0.4655
            20  O2a O    -1.1069    2.6310
            21  O1c O    -1.5897    1.6690
            22  O1c O    -2.0655    1.1897
            23  O3b O    -1.5897    0.7069
            24  C1c C    -1.1000   -0.2586
            25  C1y C     1.3966    2.1483
            26  C1c C     0.9793   -0.0172
            27  C1z C    -1.1103    3.1138
            28  O7a O    -1.5172   -0.0172
            29  C1b C    -1.1000   -0.7379
            30  C1y C     1.3966    1.6655
            31  O2x O     1.8103    2.3897
            32  O7a O     1.3966   -0.2586
            33  C1b C     0.5621   -0.2552
            34  C1x C    -1.5241    2.8724
            35  O2x O    -1.1103    3.5931
            36  C6a C    -0.6724    2.9379
            37  C7a C    -1.9345   -0.2586
            38  C1b C    -1.5172   -0.9759
            39  C1y C     1.8103    1.4276
            40  O1a O     0.9759    1.4276
            41  C1y C     2.2276    2.1483
            42  C7a C     1.4000   -0.7379
            43  C1b C     0.5621   -0.7379
            44  C1y C    -1.9448    3.1138
            45  C1y C    -1.5241    3.8345
            46  O6a O    -0.6517    2.4655
            47  O6a O    -0.2724    3.1931
            48  C1b C    -1.9345   -0.7379
            49  O7a O    -2.3517   -0.0172
            50  C1b C    -1.5172   -1.4586
            51  C1y C     2.2276    1.6655
            52  O7a O     1.8103    0.9448
            53  O2b O     2.6414    2.3897
            54  C1b C     0.9828   -0.9793
            55  O7a O     1.8172   -0.9759
            56  C1b C     0.1483   -0.9759
            57  O2a O    -2.3172    2.8552
            58  C1y C    -1.9448    3.5931
            59  C1c C    -1.5655    4.3241
            60  C1b C    -2.3517   -0.9793
            61  C1b C    -1.9345   -1.7000
            62  N1b N     2.6414    1.4276
            63  C7a C     2.2310    0.7069
            64  P1b P     2.6448    2.8690
            65  C1b C     0.9828   -1.4586
            66  C1b C     0.1483   -1.4586
            67  C1z C    -2.7207    2.6103
            68  O1a O    -2.3690    3.8103
            69  C1b C    -1.1690    4.5862
            70  O1a O    -1.9897    4.5414
            71  C1b C    -2.3517   -1.4586
            72  C1b C    -1.9345   -2.1828
            73  C5a C     3.0621    1.6655
            74  C1b C     2.2310    0.2241
            75  O7a O     2.6448    0.9483
            76  O1c O     2.1621    2.8724
            77  O1c O     2.6414    3.3517
            78  O3b O     3.1241    2.8690
            79  C1b C     0.5690   -1.7035
            80  C1b C    -0.2690   -1.7000
            81  O2x O    -3.1379    2.8379
            82  C1x C    -2.7103    2.1345
            83  C6a C    -2.3103    2.3759
            84  O1a O    -1.1931    5.0586
            85  C1b C    -2.7655   -1.7000
            86  C1b C    -2.3483   -2.4207
            87  C1b C     3.4793    1.4276
            88  O5a O     3.0621    2.1483
            89  C1c C     2.6448   -0.0138
            90  C1b C     0.5724   -2.1828
            91  C1b C    -0.2690   -2.1793
            92  C1y C    -3.5483    2.5897
            93  C1y C    -3.1172    1.8862
            94  O6a O    -1.9035    2.6172
            95  O6a O    -2.3069    1.9035
            96  C1b C    -2.7621   -2.1828
            97  C1b C    -2.3517   -2.9000
            98  C1c C     3.4793    0.9483
            99  C1b C     2.6448   -0.4966
            100 O1a O     3.0655    0.2241
            101 C1b C     0.1552   -2.4241
            102 C1b C    -0.6828   -2.4207
            103 C1y C    -3.5345    2.1138
            104 C1c C    -3.9655    2.8207
            105 O1a O    -3.1034    1.4103
            106 C1b C    -3.1793   -2.4207
            107 C1b C    -2.7655   -3.1414
            108 C1b C     3.8931    0.7069
            109 O1a O     3.0621    0.7069
            110 C1b C     3.0655   -0.7345
            111 C1b C     0.1552   -2.9035
            112 C1b C    -0.6828   -2.9035
            113 O1a O    -3.9448    1.8655
            114 C1b C    -3.9759    3.2931
            115 O1a O    -4.3724    2.5690
            116 C1b C    -3.1793   -2.9035
            117 C1b C    -2.7655   -3.6241
            118 C1b C     3.8931    0.2172
            119 C1b C     3.0655   -1.2172
            120 C1b C    -0.2586   -3.1448
            121 C1b C    -1.1000   -3.1448
            122 O1a O    -4.3931    3.5172
            123 C1b C    -3.5966   -3.1448
            124 C1b C    -3.1828   -3.8621
            125 C1b C     4.3138   -0.0276
            126 C1b C     3.4793   -1.4586
            127 C1b C    -0.2586   -3.6276
            128 C1b C    -1.0966   -3.6241
            129 C1b C    -3.5966   -3.6241
            130 C1a C    -3.1828   -4.3414
            131 C1b C     4.3103   -0.5138
            132 C1b C     3.4828   -1.9379
            133 C1b C    -0.6759   -3.8655
            134 C1a C    -1.5138   -3.8655
            135 C1b C    -4.0103   -3.8655
            136 C1b C     4.7345   -0.7586
            137 C1b C     3.9000   -2.1759
            138 C1b C    -0.6759   -4.3483
            139 C1b C    -4.0103   -4.3448
            140 C1b C     4.7310   -1.2414
            141 C1b C     3.8966   -2.6586
            142 C1a C    -1.0897   -4.5897
            143 C1b C    -4.4276   -4.5897
            144 C1b C     5.1483   -1.4828
            145 C1b C     4.3103   -2.8966
            146 C1a C    -4.4276   -5.0690
            147 C1b C     5.1448   -1.9621
            148 C1b C     4.3103   -3.3793
            149 C1b C     5.5621   -2.2069
            150 C1b C     4.7276   -3.6207
            151 C1b C     5.5586   -2.6862
            152 C1a C     4.7276   -4.1000
            153 C1a C     5.9759   -2.9276
BOND        156
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    6  12 1
            12    7  13 1 #Up
            13    8  14 1
            14    9  15 1
            15    9  16 2
            16   11  17 1
            17   12  18 1
            18   12  19 2
            19   13  20 1
            20   14  21 1
            21   14  22 1
            22   14  23 2
            23   15  24 1
            24   25  17 1 #Up
            25   18  26 1
            26   20  27 1
            27   24  28 1
            28   24  29 1
            29   25  30 1
            30   25  31 1
            31   26  32 1
            32   26  33 1
            33   27  34 1
            34   27  35 1
            35   27  36 1 #Up
            36   28  37 1
            37   29  38 1
            38   30  39 1
            39   30  40 1 #Down
            40   31  41 1
            41   32  42 1
            42   33  43 1
            43   34  44 1
            44   35  45 1
            45   36  46 1
            46   36  47 2
            47   37  48 1
            48   37  49 2
            49   38  50 1
            50   39  51 1
            51   39  52 1 #Up
            52   41  53 1 #Down
            53   42  54 1
            54   42  55 2
            55   43  56 1
            56   44  57 1 #Up
            57   44  58 1
            58   45  59 1 #Up
            59   48  60 1
            60   50  61 1
            61   51  62 1 #Down
            62   52  63 1
            63   53  64 1
            64   54  65 1
            65   56  66 1
            66   67  57 1 #Down
            67   58  68 1 #Up
            68   59  69 1
            69   59  70 1 #Down
            70   60  71 1
            71   61  72 1
            72   62  73 1
            73   63  74 1
            74   63  75 2
            75   64  76 1
            76   64  77 1
            77   64  78 2
            78   65  79 1
            79   66  80 1
            80   67  81 1
            81   67  82 1
            82   67  83 1 #Up
            83   69  84 1
            84   71  85 1
            85   72  86 1
            86   73  87 1
            87   73  88 2
            88   74  89 1
            89   79  90 1
            90   80  91 1
            91   81  92 1
            92   82  93 1
            93   83  94 1
            94   83  95 2
            95   85  96 1
            96   86  97 1
            97   87  98 1
            98   89  99 1
            99   89 100 1
            100  90 101 1
            101  91 102 1
            102  92 103 1
            103  92 104 1 #Up
            104  93 105 1 #Up
            105  96 106 1
            106  97 107 1
            107  98 108 1
            108  98 109 1
            109  99 110 1
            110 101 111 1
            111 102 112 1
            112 103 113 1 #Up
            113 104 114 1
            114 104 115 1 #Down
            115 106 116 1
            116 107 117 1
            117 108 118 1
            118 110 119 1
            119 111 120 1
            120 112 121 1
            121 114 122 1
            122 116 123 1
            123 117 124 1
            124 118 125 1
            125 119 126 1
            126 120 127 1
            127 121 128 1
            128 123 129 1
            129 124 130 1
            130 125 131 1
            131 126 132 1
            132 127 133 1
            133 128 134 1
            134 129 135 1
            135 131 136 1
            136 132 137 1
            137 133 138 1
            138 135 139 1
            139 136 140 1
            140 137 141 1
            141 138 142 1
            142 139 143 1
            143 140 144 1
            144 141 145 1
            145 143 146 1
            146 144 147 1
            147 145 148 1
            148 147 149 1
            149 148 150 1
            150 149 151 1
            151 150 152 1
            152 151 153 1
            153   7  10 1
            154  41  51 1
            155  45  58 1
            156  93 103 1


entry: C06027
name: --- - L-erythro-3-Methylmalyl-CoA
formula: C26H42N7O20P3S
kcf:
ATOM        57
            1   N4y N    21.6313  -19.4619
            2   C1y C    21.1115  -21.6881
            3   C8y C    19.3868  -19.4619
            4   C8x C    21.6435  -18.1532
            5   C1y C    20.7139  -22.8990
            6   O2x O    20.0412  -20.9174
            7   C8y C    19.3868  -18.1532
            8   N5x N    18.2675  -20.1101
            9   N5x N    20.5182  -17.4986
            10  C1y C    19.4051  -22.8990
            11  O1a O    21.4722  -23.9264
            12  C1y C    18.9954  -21.6758
            13  C8y C    18.2675  -17.5109
            14  C8x C    17.1607  -19.4619
            15  O2b O    18.7446  -23.8103
            16  C1b C    17.8029  -21.2967
            17  N5x N    17.1607  -18.1532
            18  N1a N    18.2675  -16.2327
            19  P1b P    17.3870  -23.8041
            20  O2b O    16.0353  -22.1222
            21  O1c O    17.3387  -22.5748
            22  O1c O    16.1270  -23.8346
            23  O3b O    17.3747  -25.1006
            24  P1b P    13.9865  -22.1467
            25  O2c O    13.9865  -24.8623
            26  O1c O    13.9987  -20.8502
            27  O3b O    12.6962  -22.1284
            28  P1b P    13.9987  -27.4797
            29  O2b O    15.3321  -27.5252
            30  O1c O    13.9743  -29.0087
            31  O3b O    12.7022  -27.5375
            32  C1b C    16.4450  -26.8192
            33  C1d C    17.5581  -27.4552
            34  C1c C    18.6652  -26.8192
            35  C1a C    17.5399  -28.6050
            36  C1a C    17.6037  -26.1982
            37  C5a C    19.7720  -27.4552
            38  O1a O    18.6652  -25.5287
            39  N1b N    20.8912  -26.8192
            40  O5a O    19.7720  -28.7457
            41  C1b C    22.0043  -27.4552
            42  C1b C    23.1236  -26.8131
            43  C5a C    24.2305  -27.4552
            44  N1b N    25.3373  -26.8131
            45  O5a O    24.2305  -28.7457
            46  C1b C    26.4567  -27.4552
            47  C1b C    27.5698  -26.8131
            48  S2a S    28.6766  -27.4552
            49  C5a C    29.7898  -26.8192
            50  C1c C    30.9518  -27.4859
            51  O5a O    29.8476  -25.6082
            52  C1c C    32.1259  -26.8069
            53  C1a C    30.9578  -28.8436
            54  C6a C    33.3002  -27.4797
            55  O6a O    34.4683  -26.8009
            56  O6a O    33.3002  -28.8373
            57  O1a O    32.1231  -25.4100
BOND        59
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   50  53 1 #Up
            53   52  54 1
            54   54  55 1
            55   54  56 2
            56    7   9 1
            57   10  12 1
            58   14  17 1
            59   52  57 1 #Down


entry: C06028
name: --- - Mesaconyl-CoA
formula: C26H40N7O19P3S
kcf:
ATOM        56
            1   N4y N    22.4006  -15.9614
            2   C1y C    21.8808  -18.1875
            3   C8y C    20.1562  -15.9614
            4   C8x C    22.4128  -14.6527
            5   C1y C    21.4832  -19.3984
            6   O2x O    20.8105  -17.4169
            7   C8y C    20.1562  -14.6527
            8   N5x N    19.0369  -16.6096
            9   N5x N    21.2875  -13.9982
            10  C1y C    20.1745  -19.3984
            11  O1a O    22.2415  -20.4258
            12  C1y C    19.7648  -18.1752
            13  C8y C    19.0369  -14.0105
            14  C8x C    17.9301  -15.9614
            15  O2b O    19.5140  -20.3097
            16  C1b C    18.5723  -17.7961
            17  N5x N    17.9301  -14.6527
            18  N1a N    19.0369  -12.7323
            19  P1b P    18.1564  -20.3035
            20  O2b O    16.8048  -18.6216
            21  O1c O    18.1081  -19.0742
            22  O1c O    16.8965  -20.3340
            23  O3b O    18.1441  -21.5999
            24  P1b P    14.7560  -18.6461
            25  O2c O    14.7560  -21.3616
            26  O1c O    14.7682  -17.3497
            27  O3b O    13.4658  -18.6278
            28  P1b P    14.7682  -23.9789
            29  O2b O    16.1016  -23.9544
            30  O1c O    14.7438  -25.5079
            31  O3b O    13.4718  -23.9667
            32  C1b C    17.2145  -23.3185
            33  C1d C    18.3275  -23.9544
            34  C1c C    19.4346  -23.3185
            35  C1a C    18.3093  -25.1042
            36  C1a C    18.3031  -22.6275
            37  C5a C    20.5414  -23.9544
            38  O1a O    19.4346  -22.0280
            39  N1b N    21.6605  -23.3185
            40  O5a O    20.5414  -25.2449
            41  C1b C    22.7736  -23.9544
            42  C1b C    23.8928  -23.3124
            43  C5a C    24.9997  -23.9544
            44  N1b N    26.1065  -23.3124
            45  O5a O    24.9997  -25.2449
            46  C1b C    27.2258  -23.9544
            47  C1b C    28.3389  -23.3124
            48  S2a S    29.4457  -23.9544
            49  C5a C    30.5588  -23.3185
            50  C2c C    31.7208  -23.9851
            51  O5a O    30.5466  -22.1075
            52  C2b C    32.8949  -23.3062
            53  C1a C    31.7268  -25.3428
            54  C6a C    34.0691  -23.9789
            55  O6a O    35.2372  -23.3002
            56  O6a O    34.0691  -25.3365
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 2
            52   50  53 1
            53   52  54 1
            54   54  55 1
            55   54  56 2
            56    7   9 1
            57   10  12 1
            58   14  17 1


entry: C06029
name: --- - L-threo-3-Methylmalate
formula: C5H8O5
kcf:
ATOM        10
            1   C1c C     0.3276   -0.1862
            2   C1c C    -0.3241    0.1862
            3   C6a C     0.9759    0.1897
            4   C1a C     0.3241   -0.9379
            5   C6a C    -0.9724   -0.1897
            6   O1a O    -0.3276    0.9414
            7   O6a O     1.6276   -0.1862
            8   O6a O     0.9724    0.9448
            9   O6a O    -1.6241    0.1828
            10  O6a O    -0.9759   -0.9448
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     5  10 2


entry: C06030
name: --- - Methyloxaloacetate
formula: C5H6O5
kcf:
ATOM        10
            1   C1c C     0.3276   -0.1862
            2   C5a C    -0.3241    0.1862
            3   C6a C     0.9759    0.1897
            4   C1a C     0.3241   -0.9379
            5   C6a C    -0.9724   -0.1897
            6   O5a O    -0.3276    0.9414
            7   O6a O     1.6276   -0.1862
            8   O6a O     0.9724    0.9448
            9   O6a O    -1.6241    0.1828
            10  O6a O    -0.9759   -0.9448
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     5  10 2


entry: C06031
name: --- - D-threo-3-Methylmalate
formula: C5H8O5
kcf:
ATOM        10
            1   C1c C     0.3241   -0.1862
            2   C1c C    -0.3207    0.1862
            3   C6a C     0.9759    0.1897
            4   C1a C     0.3207   -0.9379
            5   C6a C    -0.9724   -0.1897
            6   O1a O    -0.3241    0.9414
            7   O6a O     1.6241   -0.1862
            8   O6a O     0.9690    0.9448
            9   O6a O    -1.6207    0.1828
            10  O6a O    -0.9759   -0.9448
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     5  10 2


entry: C06032
name: --- - D-erythro-3-Methylmalate
formula: C5H8O5
kcf:
ATOM        10
            1   C1c C     0.3241   -0.1862
            2   C1c C    -0.3207    0.1862
            3   C6a C     0.9759    0.1897
            4   C1a C     0.3207   -0.9379
            5   C6a C    -0.9724   -0.1897
            6   O1a O    -0.3241    0.9414
            7   O6a O     1.6241   -0.1862
            8   O6a O     0.9690    0.9448
            9   O6a O    -1.6207    0.1828
            10  O6a O    -0.9759   -0.9448
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     5  10 2


entry: C06033
name: --- - Parapyruvate
formula: C6H8O6
kcf:
ATOM        12
            1   C1d C     0.6000   -0.1103
            2   C6a C     1.2552    0.2655
            3   C1b C    -0.0517    0.2621
            4   C1a C     0.2172   -0.7586
            5   O1a O     0.9690   -0.7586
            6   O6a O     1.9069   -0.1103
            7   O6a O     1.2483    1.0241
            8   C5a C    -0.7034   -0.1138
            9   C6a C    -1.3586    0.2621
            10  O5a O    -0.7103   -0.8724
            11  O6a O    -2.0138   -0.1103
            12  O6a O    -1.3621    1.0172
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     8   9 1
            9     8  10 2
            10    9  11 1
            11    9  12 2


entry: C06034
name: --- - 4-Hydroxy-4-methylglutamate
formula: C6H11NO5
kcf:
ATOM        12
            1   C1d C    -0.6000   -0.1103
            2   C6a C    -1.2552    0.2655
            3   C1b C     0.0517    0.2621
            4   C1a C    -0.2172   -0.7586
            5   O1a O    -0.9690   -0.7586
            6   O6a O    -1.9069   -0.1103
            7   O6a O    -1.2483    1.0241
            8   C1c C     0.7034   -0.1138
            9   C6a C     1.3586    0.2621
            10  N1a N     0.7103   -0.8724
            11  O6a O     2.0138   -0.1103
            12  O6a O     1.3621    1.0172
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     8   9 1
            9     8  10 1 #Up
            10    9  11 1
            11    9  12 2


entry: C06035
name: --- - 4-Methylene-2-oxoglutarate
formula: C6H6O5
kcf:
ATOM        11
            1   C2c C     0.6517   -0.1724
            2   C6a C     1.3069    0.2000
            3   C1b C    -0.0034    0.2000
            4   C2a C     0.6483   -0.9241
            5   O6a O     1.9621   -0.1690
            6   O6a O     1.3103    0.9552
            7   C5a C    -0.6517   -0.1690
            8   C6a C    -1.3069    0.2069
            9   O5a O    -0.6552   -0.9207
            10  O6a O    -1.9586   -0.1690
            11  O6a O    -1.3035    0.9621
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 1
            8     7   9 2
            9     8  10 1
            10    8  11 2


entry: C06036
formula: C23H36O20R2
name:
--- 
- Trigalactosyl-diacylglycerol
- TGDG
- Gal-alpha1->6Gal-alpha1->6Galii-beta1->3acyl2Gro
- Galalpha1->6Galalpha1->6Galiibeta1->3acyl2Gro
- 1,2-Diacyl-3-O-(beta-D-galactosyl(1->6)-O-beta-D-galactosyl(1->6)-O- beta-D-galactosyl)-sn-glycerol

kcf:
ATOM        45
            1   C1y C    -0.5621   -0.2897
            2   O2x O    -1.2103    0.0862
            3   O2a O     0.0793    0.0897
            4   C1y C    -0.5621   -1.0379
            5   C1y C    -1.8621   -0.2897
            6   C1b C     0.7276    0.4586
            7   C1y C    -1.2103   -1.4103
            8   O1a O    -0.0828   -1.6379
            9   C1b C    -2.5069    0.0862
            10  C1y C    -1.8621   -1.0379
            11  C1y C     1.3724    0.0862
            12  O1a O    -1.2172   -2.1586
            13  O2a O    -3.1552   -0.2862
            14  O1a O    -2.5069   -1.4069
            15  O2x O     2.0241    0.4586
            16  C1y C     1.3724   -0.6621
            17  C1y C    -3.7966   -0.6621
            18  C1y C     2.6724    0.0862
            19  C1y C     2.0241   -1.0379
            20  O1a O     0.7276   -1.0345
            21  O2x O    -4.4448   -0.2897
            22  C1y C    -3.7966   -1.4103
            23  C1y C     2.6724   -0.6621
            24  O2a O     3.3103    0.4621
            25  O1a O     2.0241   -1.7862
            26  C1y C    -5.0897   -0.6621
            27  C1y C    -4.4448   -1.7862
            28  O1a O    -3.2966   -2.0207
            29  O1a O     3.3103   -1.0379
            30  C1b C     3.9552    0.8379
            31  C1y C    -5.0897   -1.4103
            32  C1b C    -5.7414   -0.2897
            33  O1a O    -4.4517   -2.5345
            34  C1c C     3.9552    1.5793
            35  O1a O    -5.7414   -1.7828
            36  O1a O    -6.3862   -0.6586
            37  C1b C     4.6000    1.9552
            38  O7a O     3.3069    1.9552
            39  O7a O     4.6000    2.7000
            40  C7a C     3.3034    2.7034
            41  C7a C     5.2448    3.0724
            42  O7a O     2.6552    3.0759
            43  R   R     3.9483    3.0793
            44  O7a O     5.2448    3.8172
            45  R   R     5.8897    2.7000
BOND        47
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1 #Up
            9     5  10 1
            10   11   6 1 #Up
            11    7  12 1 #Up
            12    9  13 1
            13   10  14 1 #Up
            14   11  15 1
            15   11  16 1
            16   17  13 1 #Up
            17   15  18 1
            18   16  19 1
            19   16  20 1 #Up
            20   17  21 1
            21   17  22 1
            22   18  23 1
            23   18  24 1 #Up
            24   19  25 1 #Up
            25   21  26 1
            26   22  27 1
            27   22  28 1 #Down
            28   23  29 1 #Down
            29   24  30 1
            30   26  31 1
            31   26  32 1 #Up
            32   27  33 1 #Up
            33   30  34 1
            34   31  35 1 #Up
            35   32  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   38  40 1
            40   39  41 1
            41   40  42 2
            42   40  43 1
            43   41  44 2
            44   41  45 1
            45    7  10 1
            46   19  23 1
            47   27  31 1


entry: C06037
formula: C17H26O15R2
name:
--- 
- Digalactosyl-diacylglycerol
- DGDG
- Gal-alpha1->6Gal-beta1->3acyl2Gro
- Galalpha1->6Galbeta1->3acyl2Gro
- 1,2-Diacyl-3-O-(alpha-D-galactosyl(1->6)-O-beta-D-galactosyl)-sn- glycerol

kcf:
ATOM        34
            1   C1y C    -0.1828   -0.3414
            2   O2x O     0.5345    0.0724
            3   C1b C    -0.8931    0.0724
            4   C1y C    -0.1828   -1.1655
            5   C1y C     1.2517   -0.3414
            6   O2a O    -1.6103   -0.3379
            7   C1y C     0.5345   -1.5793
            8   O1a O    -0.8931   -1.5724
            9   C1y C     1.2517   -1.1655
            10  O2a O     1.9552    0.0759
            11  C1y C    -2.3172   -0.7517
            12  O1a O     0.5345   -2.5414
            13  O1a O     1.9552   -1.5793
            14  C1b C     2.6690    0.4897
            15  O2x O    -3.0310   -0.3414
            16  C1y C    -2.3172   -1.5793
            17  C1c C     2.6690    1.3103
            18  C1y C    -3.7448   -0.7517
            19  C1y C    -3.0310   -1.9897
            20  O1a O    -1.7862   -2.2448
            21  C1b C     3.3759    1.7207
            22  O7a O     1.9517    1.7207
            23  C1y C    -3.7448   -1.5793
            24  C1b C    -4.4621   -0.3414
            25  O1a O    -3.0414   -2.8138
            26  O7a O     3.3759    2.5414
            27  C7a C     1.9483    2.5483
            28  O1a O    -4.4621   -1.9862
            29  O1a O    -5.1759   -0.7483
            30  C7a C     4.0897    2.9552
            31  O7a O     1.2310    2.9586
            32  R   R     2.6552    2.9621
            33  O7a O     4.0897    3.7724
            34  R   R     4.7966    2.5414
BOND        35
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Up
            8     5   9 1
            9     5  10 1 #Up
            10   11   6 1 #Down
            11    7  12 1 #Up
            12    9  13 1 #Down
            13   10  14 1
            14   11  15 1
            15   11  16 1
            16   14  17 1
            17   15  18 1
            18   16  19 1
            19   16  20 1 #Down
            20   17  21 1
            21   17  22 1
            22   18  23 1
            23   18  24 1 #Up
            24   19  25 1 #Up
            25   21  26 1
            26   22  27 1
            27   23  28 1 #Up
            28   24  29 1
            29   26  30 1
            30   27  31 2
            31   27  32 1
            32   30  33 2
            33   30  34 1
            34    7   9 1
            35   19  23 1


entry: C06038
formula: C12H15O11R3
name:
--- 
- Acyl1-monogalactosyl-diacylglycerol
- Acylmono-beta-D-galactosyldiacylglycerol
- acyl1->6Gal-beta1->3acyl2Gro
- acyl1->6Galbeta1->3acyl2Gro
- 1,2-Diacyl-3-O-(acyl(1->6)-O-beta-D-galactosyl)-sn-glycerol

kcf:
ATOM        26
            1   C1y C     0.1207   -0.9586
            2   O2x O    -0.6000   -0.5448
            3   C1y C     0.1207   -1.7862
            4   O2a O     0.8310   -0.5379
            5   C1y C    -1.3207   -0.9586
            6   C1y C    -0.6000   -2.2034
            7   O1a O     0.8310   -2.2034
            8   C1b C     1.5414   -0.1241
            9   C1y C    -1.3207   -1.7862
            10  C1b C    -2.0379   -0.5448
            11  O1a O    -0.6069   -3.0310
            12  C1c C     1.5414    0.7000
            13  O1a O    -2.0379   -2.2000
            14  O7a O    -2.7586   -0.9517
            15  C1b C     2.2586    1.1172
            16  O7a O     0.8276    1.1172
            17  C7a C    -3.4724   -0.5379
            18  O7a O     2.2586    1.9414
            19  C7a C     0.8207    1.9483
            20  O7a O    -3.4793    0.2931
            21  R   R    -4.1966   -0.9483
            22  C7a C     2.9724    2.3552
            23  O7a O     0.1000    2.3586
            24  R   R     1.5345    2.3621
            25  O7a O     2.9724    3.1793
            26  R   R     3.6897    1.9414
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    9  13 1 #Up
            13   10  14 1
            14   12  15 1
            15   12  16 1
            16   14  17 1
            17   15  18 1
            18   16  19 1
            19   17  20 2
            20   17  21 1
            21   18  22 1
            22   19  23 2
            23   19  24 1
            24   22  25 2
            25   22  26 1
            26    6   9 1


entry: C06040
formula: C17H26O15R2
name:
--- 
- Diglucosyl-diacylglycerol
- Glc-beta1->6Glc-beta1->3acyl2Gro
- Glcbeta1->6Glcbeta1->3acyl2Gro
- 1,2-Diacyl-3-O-(beta-D-glucopyranosyl(1->6)-O-beta-D- glucopyranosyl)sn-glycerol

kcf:
ATOM        34
            1   C1y C    18.8305  -16.4967
            2   O2x O    20.0429  -15.7972
            3   C1b C    17.6179  -15.7972
            4   C1y C    18.8305  -17.8957
            5   C1y C    21.2554  -16.5026
            6   O2a O    16.6737  -16.4443
            7   C1y C    20.0429  -18.6009
            8   O1a O    17.6179  -18.6009
            9   C1y C    21.2611  -17.8957
            10  O2a O    22.4737  -15.8031
            11  C1y C    15.4437  -17.3595
            12  O1a O    20.0429  -20.0058
            13  O1a O    22.4737  -18.6009
            14  C1b C    22.4737  -14.3982
            15  O2x O    14.2371  -16.6541
            16  C1y C    15.4437  -18.7642
            17  C1c C    23.6920  -13.6870
            18  C1y C    13.0190  -17.3595
            19  C1y C    14.2371  -19.4578
            20  O1a O    16.6503  -19.4578
            21  C1b C    23.6920  -12.2765
            22  O7a O    24.9043  -14.3982
            23  C1y C    13.0190  -18.7642
            24  C1b C    11.8007  -16.6541
            25  O1a O    14.2371  -20.8627
            26  O7a O    24.9043  -11.5711
            27  C7a C    24.9043  -15.8031
            28  O1a O    11.8007  -19.4578
            29  O1a O    10.5881  -17.3595
            30  C7a C    26.1343  -12.2765
            31  O7a O    23.6920  -16.5026
            32  R   R    26.1343  -16.5026
            33  O7a O    26.1343  -13.6870
            34  R   R    27.3467  -11.5711
BOND        35
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10   11   6 1 #Up
            11    7  12 1 #Up
            12    9  13 1 #Down
            13   10  14 1
            14   11  15 1
            15   11  16 1
            16   14  17 1
            17   15  18 1
            18   16  19 1
            19   16  20 1 #Down
            20   17  21 1
            21   17  22 1
            22   18  23 1
            23   18  24 1 #Up
            24   19  25 1 #Up
            25   21  26 1
            26   22  27 1
            27   23  28 1 #Down
            28   24  29 1
            29   26  30 1
            30   27  31 2
            31   27  32 1
            32   30  33 2
            33   30  34 1
            34    7   9 1
            35   19  23 1


entry: C06041
formula: C20H33O20PR2
name:
--- 
- Glycerophosphoglycoglycerolipid
- (sn-Gro-1-P)->6Glc-beta1->6Glc-alpha1->3acyl2Gro
- (sn-Gro-1-P)->6Glcbeta1->6Glcalpha1->3acyl2Gro

kcf:
ATOM        43
            1   C1y C    24.0323  -17.6458
            2   C1y C    24.0323  -16.2566
            3   O1a O    25.2363  -18.3403
            4   C1y C    22.8285  -18.3403
            5   O2x O    22.8285  -15.5621
            6   O2a O    25.2363  -15.5621
            7   C1y C    21.6246  -17.6458
            8   O1a O    22.8285  -19.7295
            9   C1y C    21.6246  -16.2566
            10  C1b C    26.4402  -16.2566
            11  O1a O    20.4206  -18.3403
            12  C1b C    20.4206  -15.5621
            13  C1c C    27.6441  -15.5157
            14  C1b C    28.8481  -16.2566
            15  O7a O    27.5979  -14.1267
            16  O7a O    30.0055  -15.5157
            17  C7a C    28.8017  -13.4320
            18  C7a C    31.2095  -16.2103
            19  O7a O    28.8017  -12.0430
            20  R   R    30.0055  -14.1267
            21  O7a O    32.4134  -15.5157
            22  R   R    31.2095  -17.5994
            23  O2a O    19.1704  -16.2103
            24  C1y C    17.9665  -16.9049
            25  O2x O    16.7626  -16.1641
            26  C1y C    17.9665  -18.2940
            27  C1y C    15.5586  -16.8586
            28  C1y C    16.7626  -18.9423
            29  O1a O    18.8459  -19.3132
            30  C1y C    15.5586  -18.2478
            31  C1b C    14.3548  -16.1641
            32  O1a O    16.7163  -20.3777
            33  O1a O    14.3548  -18.9423
            34  O2b O    13.0505  -17.3638
            35  P1b P    11.6597  -17.3845
            36  O2b O    10.2633  -17.4052
            37  O1c O    11.6274  -15.9882
            38  O3b O    11.6688  -18.7753
            39  C1b C     9.0684  -18.1244
            40  C1c C     7.8645  -17.4467
            41  C1b C     6.6694  -18.1657
            42  O1a O     7.8379  -16.0561
            43  O1a O     5.4599  -17.4882
BOND        44
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     4   7 1
            7     4   8 1 #Up
            8     5   9 1
            9     6  10 1
            10    7  11 1 #Down
            11    9  12 1 #Up
            12   10  13 1
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 2
            19   17  20 1
            20   18  21 2
            21   18  22 1
            22    7   9 1
            23   12  23 1
            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 #Down
            33   28  30 1
            34   24  23 1 #Up
            35   34  35 1
            36   35  36 1
            37   35  37 1
            38   35  38 2
            39   36  39 1
            40   39  40 1
            41   40  41 1
            42   40  42 1 #Down
            43   41  43 1
            44   31  34 1


entry: C06042
name: --- - Lipoteichoic acid - (sn-Gro-1-P)25->6Glc-alpha1->2Glc-alpha1->3acyl2Gro
formula: C92H201O140P25R2
kcf:
ATOM        259
            1   O2b O    32.5167   -9.7333
            2   C1b C    29.9935  -10.0917
            3   O2b O    30.7414   -9.7375
            4   P1b P    31.6518   -9.7334
            5   O3b O    31.6519  -10.4937
            6   O1c O    31.6928   -8.9696
            7   C1c C    29.2478   -9.7375
            8   O1a O    29.2384   -8.9500
            9   C1b C    28.4917  -10.0917
            10  O2b O    27.6272   -9.6959
            11  C1b C    25.0958  -10.0624
            12  O2b O    25.8395   -9.7042
            13  P1b P    26.7580   -9.6958
            14  O3b O    26.7665  -10.4520
            15  O1c O    26.7992   -8.9406
            16  C1c C    24.3500   -9.7042
            17  O1a O    24.3447   -8.9167
            18  C1b C    23.6023  -10.0624
            19  O2b O    22.7335   -9.6582
            20  C1b C    20.1981  -10.0249
            21  O2b O    20.9500   -9.6583
            22  P1b P    21.8687   -9.6542
            23  O3b O    21.8688  -10.4228
            24  O1c O    21.9015   -8.9029
            25  C1c C    19.4397   -9.6583
            26  O1a O    19.4428   -8.8834
            27  C1b C    18.6937  -10.0249
            28  O2b O    17.8376   -9.6291
            29  C1b C    15.3061   -9.9875
            30  O2b O    16.0497   -9.6292
            31  P1b P    16.9725   -9.6332
            32  O3b O    16.9727  -10.3811
            33  O1c O    17.0012   -8.8655
            34  C1c C    14.5603   -9.6292
            35  O1a O    14.5550   -8.8501
            36  C1b C    13.8082   -9.9875
            37  O2b O    12.9440   -9.5833
            38  C1b C    10.4126   -9.9541
            39  O2b O    11.1562   -9.5874
            40  P1b P    12.0748   -9.5833
            41  O3b O    12.0748  -10.3477
            42  O1c O    12.1159   -8.8322
            43  C1c C     9.6542   -9.5874
            44  O1a O     9.6530   -8.8042
            45  C1b C     8.9147   -9.9541
            46  O2b O     8.0586   -9.5499
            47  C1b C     5.5231   -9.9125
            48  O2b O     6.2667   -9.5500
            49  P1b P     7.1811   -9.5500
            50  O3b O     7.1813  -10.3186
            51  O1c O     7.2180   -8.7904
            52  C1c C     4.7773   -9.5500
            53  O1a O     4.7636   -8.7751
            54  C1b C     4.0250   -9.9166
            55  O2b O     3.1480   -9.5208
            56  C1b C     0.6332   -9.8834
            57  O2b O     1.3728   -9.5249
            58  P1b P     2.2873   -9.5208
            59  O3b O     2.2916  -10.2769
            60  O1c O     2.3199   -8.7612
            61  C1c C    -0.1209   -9.5249
            62  C1b C    -0.8685   -9.8834
            63  O2b O    -1.7331   -9.4791
            64  C1b C    -4.2772   -9.8501
            65  O2b O    -3.5211   -9.4917
            66  C1c C    -5.0166   -9.4917
            67  C1b C    -5.7561   -9.8501
            68  P1b P    -2.6064   -9.4833
            69  O1a O    -5.0166   -8.7666
            70  O3b O    -2.6021  -10.2520
            71  O1c O    -2.5695   -8.7321
            72  O1a O    -0.1206   -8.7166
            73  O1a O    -6.5127   -9.4917
            74  O2b O    32.5187  -12.7291
            75  C1b C    29.9914  -13.1000
            76  O2b O    30.7393  -12.7333
            77  P1b P    31.6495  -12.7333
            78  O3b O    31.6538  -13.4935
            79  O1c O    31.6823  -11.9696
            80  C1c C    29.2456  -12.7333
            81  C1b C    28.4978  -13.1000
            82  O2b O    27.6208  -12.6958
            83  C1b C    25.0978  -13.0625
            84  O2b O    25.8415  -12.7041
            85  P1b P    26.7517  -12.6999
            86  O3b O    26.7560  -13.4519
            87  O1c O    26.7928  -11.9364
            88  C1c C    24.3436  -12.7041
            89  C1b C    23.6001  -13.0625
            90  O2b O    22.7398  -12.6584
            91  C1b C    20.2042  -13.0207
            92  O2b O    20.9519  -12.6625
            93  P1b P    21.8665  -12.6625
            94  O3b O    21.8666  -13.4186
            95  O1c O    21.8992  -11.9030
            96  C1c C    19.4583  -12.6625
            97  C1b C    18.7038  -13.0249
            98  O2b O    17.8312  -12.6208
            99  C1b C    15.3080  -12.9916
            100 O2b O    16.0559  -12.6292
            101 P1b P    16.9621  -12.6249
            102 O3b O    16.9705  -13.3895
            103 O1c O    17.0032  -11.8656
            104 C1c C    14.5581  -12.6292
            105 C1b C    13.8102  -12.9916
            106 O2b O    12.9458  -12.5833
            107 C1b C    10.4103  -12.9583
            108 O2b O    11.1582  -12.5874
            109 P1b P    12.0725  -12.5833
            110 O3b O    12.0727  -13.3478
            111 O1c O    12.1178  -11.8321
            112 C1c C     9.6603  -12.5874
            113 C1b C     8.9167  -12.9583
            114 O2b O     8.0479  -12.5542
            115 C1b C     5.5251  -12.9208
            116 O2b O     6.2687  -12.5583
            117 P1b P     7.1831  -12.5542
            118 O3b O     7.1874  -13.3186
            119 O1c O     7.2201  -11.7905
            120 C1c C     4.7667  -12.5583
            121 C1b C     4.0229  -12.9249
            122 O2b O     3.1542  -12.5209
            123 C1b C     0.6187  -12.8916
            124 O2b O     1.3747  -12.5250
            125 P1b P     2.2850  -12.5209
            126 O3b O     2.2976  -13.2770
            127 O1c O     2.3303  -11.7613
            128 C1c C    -0.1271  -12.5250
            129 C1b C    -0.8667  -12.8916
            130 O2b O    -1.7436  -12.4750
            131 O2b O    -3.5231  -12.4917
            132 P1b P    -2.6127  -12.4833
            133 O3b O    -2.6127  -13.2436
            134 O1c O    -2.5716  -11.7279
            135 O1a O    -0.1276  -11.8083
            136 O1a O     4.7686  -11.8375
            137 O1a O     9.6597  -11.8791
            138 O1a O    14.5575  -11.9167
            139 O1a O    19.4566  -11.9417
            140 O1a O    24.3431  -11.9834
            141 O1a O    29.2451  -12.0167
            142 C1b C    32.9500  -11.9750
            143 C1c C    32.5167  -11.2292
            144 C1b C    32.9500  -10.4792
            145 O1a O    31.6958  -11.2302
            146 C1b C    -3.9356  -13.2000
            147 C1c C    -3.5273  -13.9125
            148 C1b C    -3.9398  -14.6209
            149 O2b O    -3.5314  -15.3292
            150 C1y C    39.0991  -13.5264
            151 C1y C    39.0991  -12.8429
            152 O2a O    39.8323  -13.8692
            153 C1y C    38.3705  -13.8680
            154 O2x O    38.3705  -12.5014
            155 O2a O    39.8294  -12.4890
            156 C1y C    39.8293  -14.5444
            157 C1y C    37.6336  -13.5264
            158 O1a O    38.3669  -14.5597
            159 C1y C    37.6336  -12.8429
            160 C1b C    40.5626  -12.8388
            161 O2x O    39.0914  -14.8847
            162 C1y C    40.5821  -14.8835
            163 O1a O    36.8961  -13.8639
            164 C1b C    36.8961  -12.5014
            165 C1c C    41.2917  -12.4807
            166 C1y C    39.0897  -15.5682
            167 C1y C    40.5804  -15.5712
            168 O1a O    41.3081  -14.5575
            169 O1a O    36.9175  -11.8385
            170 C1b C    42.0253  -12.8389
            171 O7a O    41.2918  -11.8098
            172 C1y C    39.8300  -15.9113
            173 C1b C    38.3557  -15.9087
            174 O1a O    41.3125  -15.9085
            175 O7a O    42.7544  -12.4807
            176 C7a C    42.0127  -11.4640
            177 O1a O    39.8328  -16.6304
            178 O2b O    37.6237  -15.5721
            179 C7a C    43.4918  -12.8263
            180 O7a O    42.0084  -10.7723
            181 R   R    42.7461  -11.7972
            182 P1b P    36.7695  -15.5721
            183 O7a O    44.2127  -12.4808
            184 R   R    43.4835  -13.5056
            185 O2b O    35.9209  -15.5682
            186 O1c O    36.7653  -14.8844
            187 O3b O    36.7653  -16.2511
            188 C1b C    35.1086  -15.9390
            189 O2b O    32.5103  -15.5709
            190 C1b C    29.9789  -15.9376
            191 O2b O    30.7309  -15.5876
            192 P1b P    31.6453  -15.5835
            193 O3b O    31.6496  -16.3395
            194 O1c O    31.6823  -14.8155
            195 C1c C    29.2249  -15.5876
            196 O1a O    29.2237  -14.7959
            197 C1b C    28.4937  -15.9376
            198 O2b O    27.6166  -15.5334
            199 C1b C    25.0937  -15.9083
            200 O2b O    25.8290  -15.5418
            201 P1b P    26.7476  -15.5334
            202 O3b O    26.7477  -16.3018
            203 O1c O    26.7844  -14.7738
            204 C1c C    24.3352  -15.5418
            205 O1a O    24.3342  -14.7667
            206 C1b C    23.5917  -15.9083
            207 O2b O    22.7188  -15.5083
            208 C1b C    20.1999  -15.8666
            209 O2b O    20.9352  -15.5084
            210 P1b P    21.8540  -15.5083
            211 O3b O    21.8625  -16.2603
            212 O1c O    21.8951  -14.7447
            213 C1c C    19.4541  -15.5084
            214 O1a O    19.4323  -14.7208
            215 C1b C    18.7039  -15.8667
            216 O2b O    17.8353  -15.4667
            217 C1b C    15.3039  -15.8250
            218 O2b O    16.0434  -15.4792
            219 P1b P    16.9538  -15.4667
            220 O3b O    16.9621  -16.2311
            221 O1c O    16.9906  -14.7114
            222 C1c C    14.5540  -15.4792
            223 O1a O    14.5487  -14.6917
            224 C1b C    13.7977  -15.8250
            225 O2b O    12.9333  -15.4333
            226 C1b C    10.4061  -15.7916
            227 O2b O    11.1540  -15.4416
            228 P1b P    12.0684  -15.4333
            229 O3b O    12.0685  -16.1978
            230 O1c O    12.0971  -14.6738
            231 C1c C     9.6604  -15.4416
            232 O1a O     9.6550  -14.6583
            233 C1b C     8.9084  -15.7916
            234 O2b O     8.0438  -15.3958
            235 C1b C     5.5084  -15.7624
            236 O2b O     6.2562  -15.4082
            237 P1b P     7.1705  -15.3999
            238 O3b O     7.1707  -16.1519
            239 O1c O     7.2117  -14.6405
            240 C1c C     4.7626  -15.4082
            241 O1a O     4.7573  -14.6167
            242 C1b C     4.0187  -15.7625
            243 O2b O     3.1417  -15.3584
            244 C1b C     0.6187  -15.7207
            245 O2b O     1.3663  -15.3749
            246 P1b P     2.2767  -15.3666
            247 O3b O     2.2768  -16.1228
            248 O1c O     2.3136  -14.6030
            249 C1c C    -0.1313  -15.3749
            250 C1b C    -0.8832  -15.7207
            251 O2b O    -1.7478  -15.3166
            252 P1b P    -2.6085  -15.3292
            253 O3b O    -2.6085  -16.0895
            254 O1c O    -2.5758  -14.5654
            255 O1a O    -0.1352  -14.5583
            256 C1b C    33.3874  -15.9709
            257 C1c C    34.2397  -15.5348
            258 O1a O    34.2106  -14.8653
            259 O1a O    -2.7064  -13.9143
BOND        260
            1   120 136 1 #Up
            2   112 137 1 #Up
            3   104 138 1 #Up
            4    96 139 1 #Up
            5    88 140 1 #Up
            6    80 141 1 #Up
            7    75  76 1
            8    75  80 1
            9    76  77 1
            10   77  74 1
            11   77  78 2
            12   77  79 1
            13   81  80 1
            14   81  82 1
            15   83  84 1
            16   83  88 1
            17   84  85 1
            18   85  82 1
            19   85  86 2
            20   85  87 1
            21   89  88 1
            22   89  90 1
            23   66  69 1 #Down
            24   74 142 1
            25   68  70 2
            26  142 143 1
            27   68  71 1
            28  143 144 1
            29  144   1 1
            30   61  72 1 #Down
            31  143 145 1 #Up
            32   67  73 1
            33  131 146 1
            34  146 147 1
            35    2   3 1
            36  147 148 1
            37    2   7 1
            38  148 149 1
            39    3   4 1
            40    4   1 1
            41    4   5 2
            42    4   6 1
            43    7   8 1 #Down
            44    9   7 1
            45    9  10 1
            46   11  12 1
            47   11  16 1
            48   12  13 1
            49   13  10 1
            50   13  14 2
            51   13  15 1
            52   16  17 1 #Down
            53   18  16 1
            54   18  19 1
            55   20  21 1
            56   20  25 1
            57   21  22 1
            58   22  19 1
            59   22  23 2
            60   22  24 1
            61   25  26 1 #Down
            62   27  25 1
            63   27  28 1
            64   29  30 1
            65   29  34 1
            66   30  31 1
            67   31  28 1
            68   31  32 2
            69   31  33 1
            70   34  35 1 #Down
            71   36  34 1
            72   36  37 1
            73   38  39 1
            74   38  43 1
            75   39  40 1
            76   40  37 1
            77   40  41 2
            78   40  42 1
            79   43  44 1 #Down
            80   45  43 1
            81   45  46 1
            82   47  48 1
            83   47  52 1
            84   48  49 1
            85   49  46 1
            86   49  50 2
            87   49  51 1
            88   52  53 1 #Down
            89   54  52 1
            90   54  55 1
            91   56  57 1
            92   56  61 1
            93   57  58 1
            94   58  55 1
            95   58  59 2
            96   58  60 1
            97   62  61 1
            98   62  63 1
            99   64  65 1
            100  64  66 1
            101  66  67 1
            102  65  68 1
            103  68  63 1
            104  91  92 1
            105  91  96 1
            106  92  93 1
            107  93  90 1
            108  93  94 2
            109  93  95 1
            110  97  96 1
            111  97  98 1
            112  99 100 1
            113  99 104 1
            114 100 101 1
            115 101  98 1
            116 101 102 2
            117 101 103 1
            118 105 104 1
            119 105 106 1
            120 107 108 1
            121 107 112 1
            122 108 109 1
            123 109 106 1
            124 109 110 2
            125 109 111 1
            126 113 112 1
            127 113 114 1
            128 115 116 1
            129 115 120 1
            130 116 117 1
            131 117 114 1
            132 117 118 2
            133 117 119 1
            134 121 120 1
            135 121 122 1
            136 123 124 1
            137 123 128 1
            138 124 125 1
            139 125 122 1
            140 125 126 2
            141 125 127 1
            142 129 128 1
            143 129 130 1
            144 131 132 1
            145 132 130 1
            146 132 133 2
            147 132 134 1
            148 171 176 1
            149 213 214 1 #Down
            150 172 177 1 #Down
            151 215 213 1
            152 173 178 1
            153 215 216 1
            154 175 179 1
            155 176 180 2
            156 217 218 1
            157 217 222 1
            158 176 181 1
            159 218 219 1
            160 219 216 1
            161 178 182 1
            162 219 220 2
            163 179 183 2
            164 219 221 1
            165 179 184 1
            166 182 185 1
            167 222 223 1 #Down
            168 182 186 1
            169 224 222 1
            170 182 187 2
            171 224 225 1
            172 185 188 1
            173 157 159 1
            174 226 227 1
            175 226 231 1
            176 167 172 1
            177 227 228 1
            178 228 225 1
            179 228 229 2
            180 150 151 1
            181 228 230 1
            182 256 189 1
            183 150 152 1 #Down
            184 231 232 1 #Down
            185 150 153 1
            186 233 231 1
            187 190 191 1
            188 233 234 1
            189 190 195 1
            190 151 154 1
            191 235 236 1
            192 235 240 1
            193 191 192 1
            194 236 237 1
            195 237 234 1
            196 192 189 1
            197 237 238 2
            198 151 155 1 #Down
            199 237 239 1
            200 192 193 2
            201 156 152 1 #Down
            202 240 241 1 #Down
            203 192 194 1
            204 242 240 1
            205 153 157 1
            206 242 243 1
            207 153 158 1 #Up
            208 195 196 1 #Down
            209 244 245 1
            210 244 249 1
            211 154 159 1
            212 245 246 1
            213 246 243 1
            214 197 195 1
            215 246 247 2
            216 155 160 1
            217 246 248 1
            218 197 198 1
            219 156 161 1
            220 250 249 1
            221 156 162 1
            222 250 251 1
            223 199 200 1
            224 199 204 1
            225 157 163 1 #Down
            226 149 252 1
            227 252 251 1
            228 200 201 1
            229 252 253 2
            230 201 198 1
            231 252 254 1
            232 159 164 1 #Up
            233 249 255 1 #Down
            234 201 202 2
            235 160 165 1
            236 201 203 1
            237 161 166 1
            238 162 167 1
            239 204 205 1 #Down
            240 162 168 1 #Down
            241 206 204 1
            242 164 169 1
            243 206 207 1
            244 165 170 1
            245 165 171 1
            246 208 209 1
            247 208 213 1
            248 166 172 1
            249 209 210 1
            250 210 207 1
            251 166 173 1 #Up
            252 210 211 2
            253 167 174 1 #Up
            254 210 212 1
            255 256 257 1
            256 257 188 1
            257 170 175 1
            258 257 258 1 #Down
            259 128 135 1 #Up
            260 147 259 1 #Down


entry: C06043
name: --- - D-Alanyl-lipoteichoic acid - (D-Ala1->2Gro-1-P)25->6Glc-alpha1->2Glc-alpha1->3acyl2Gro
formula: C167H326N25O165P25R2
kcf:
ATOM        384
            1   C1b C    36.5464  -15.2105
            2   C1c C    36.1683  -13.5074
            3   O7a O    35.3768  -13.4882
            4   C1b C    36.5773  -11.8234
            5   C7a C    34.5846  -13.4552
            6   C1c C    34.2060  -12.7434
            7   O7a O    34.1591  -14.1507
            8   C1a C    34.6311  -12.0521
            9   N1a N    33.4148  -12.7146
            10  C1c C     0.8474  -19.0515
            11  O7a O     1.6431  -19.0490
            12  C7a C     2.4348  -19.0539
            13  C1c C     2.8421  -18.3649
            14  O7a O     2.8107  -19.7646
            15  C1a C     2.4578  -17.6582
            16  N1a N     3.6336  -18.3825
            17  C1b C     0.4375  -20.7083
            18  C1b C     0.4333  -17.3875
            19  O2b O     1.7315  -22.0527
            20  C1y C    36.8542  -19.4037
            21  C1y C    36.8657  -18.6038
            22  O2a O    37.5439  -19.8146
            23  C1y C    36.1365  -19.7896
            24  O2x O    36.1635  -18.2022
            25  O2a O    37.5681  -18.2219
            26  C1y C    37.5379  -20.6066
            27  C1y C    35.4470  -19.3798
            28  O1a O    36.1297  -20.6227
            29  C1y C    35.4585  -18.5840
            30  C1b C    38.2581  -18.6234
            31  O2x O    36.8237  -20.9825
            32  C1y C    38.2265  -21.0095
            33  O1a O    34.7331  -19.7698
            34  C1b C    34.8879  -17.9854
            35  C1c C    38.9723  -18.2333
            36  C1y C    36.8105  -21.7783
            37  C1y C    38.2133  -21.8053
            38  O1a O    38.9581  -20.6478
            39  O1a O    35.5917  -17.3459
            40  C1b C    39.6623  -18.6390
            41  O7a O    38.9753  -17.4406
            42  C1y C    37.5074  -22.1938
            43  O1a O    39.0689  -22.1400
            44  O7a O    40.3681  -18.2488
            45  C7a C    39.6810  -17.0552
            46  O1a O    37.4863  -22.9836
            47  C7a C    41.0621  -18.6587
            48  O7a O    39.6924  -16.2593
            49  R   R    40.3794  -17.4532
            50  O7a O    41.7679  -18.2643
            51  R   R    41.0424  -19.4502
            52  C1b C    36.1000  -22.1708
            53  O2b O    35.3235  -21.7547
            54  P1b P    34.5663  -21.7569
            55  O2b O    33.6955  -21.7564
            56  O1c O    34.5669  -20.9610
            57  O3b O    34.5658  -22.4819
            58  C1b C    32.9953  -22.1601
            59  C1c C    32.2998  -21.7595
            60  O7a O    32.2962  -20.9678
            61  C7a C    32.3001  -20.1680
            62  C1c C    31.6064  -19.7699
            63  O7a O    33.0103  -19.7953
            64  C1a C    30.9000  -20.1551
            65  N1a N    31.6187  -18.9700
            66  C1b C    31.5349  -22.2141
            67  O2b O    30.7506  -21.8003
            68  P1b P    29.9977  -21.8025
            69  O2b O    29.1269  -21.8020
            70  O1c O    29.9983  -21.0066
            71  O3b O    29.9972  -22.5234
            72  C1b C    28.4307  -22.2057
            73  C1c C    27.7311  -21.8051
            74  O7a O    27.7275  -21.0092
            75  C7a C    27.7356  -20.2177
            76  C1c C    27.0418  -19.8113
            77  O7a O    28.4415  -19.8409
            78  C1a C    26.3398  -20.2007
            79  N1a N    27.0583  -19.0156
            80  C1b C    26.9724  -22.2558
            81  O2b O    26.1881  -21.8420
            82  P1b P    25.4351  -21.8442
            83  O2b O    24.5602  -21.8437
            84  O1c O    25.4357  -21.0483
            85  O3b O    25.4346  -22.5650
            86  C1b C    23.8599  -22.2474
            87  C1c C    23.1644  -21.8468
            88  O7a O    23.1608  -21.0509
            89  C7a C    23.1731  -20.2593
            90  C1c C    22.4752  -19.8530
            91  O7a O    23.8791  -19.8784
            92  C1a C    21.7648  -20.2423
            93  N1a N    22.4875  -19.0531
            94  C1b C    22.4077  -22.2977
            95  O2b O    21.6234  -21.8839
            96  P1b P    20.8621  -21.8861
            97  O2b O    19.9914  -21.8856
            98  O1c O    20.8627  -21.0860
            99  O3b O    20.8616  -22.6069
            100 C1b C    19.2952  -22.2893
            101 C1c C    18.5955  -21.8845
            102 O7a O    18.5919  -21.0928
            103 C7a C    18.6000  -20.2971
            104 C1c C    17.9063  -19.8865
            105 O7a O    19.3061  -19.9161
            106 C1a C    17.2043  -20.2801
            107 N1a N    17.9269  -19.0909
            108 C1b C    17.8432  -22.3391
            109 O2b O    17.0590  -21.9211
            110 P1b P    16.3018  -21.9233
            111 O2b O    15.4310  -21.9228
            112 O1c O    16.3024  -21.1274
            113 O3b O    16.3013  -22.6525
            114 C1b C    14.7308  -22.3266
            115 C1c C    14.0352  -21.9259
            116 O7a O    14.0316  -21.1342
            117 C7a C    14.0397  -20.3427
            118 C1c C    13.3418  -19.9321
            119 O7a O    14.7458  -19.9575
            120 C1a C    12.6356  -20.3216
            121 N1a N    13.3583  -19.1365
            122 C1b C    13.2722  -22.3770
            123 O2b O    12.4921  -21.9632
            124 P1b P    11.7308  -21.9654
            125 O2b O    10.8600  -21.9649
            126 O1c O    11.7314  -21.1695
            127 O3b O    11.7303  -22.6904
            128 C1b C    10.1639  -22.3645
            129 C1c C     9.4643  -21.9680
            130 O7a O     9.4565  -21.1763
            131 C7a C     9.4688  -20.3848
            132 C1c C     8.7750  -19.9742
            133 O7a O    10.1789  -19.9996
            134 C1a C     8.0729  -20.3637
            135 N1a N     8.7915  -19.1786
            136 C1b C     8.7077  -22.4226
            137 O2b O     7.9276  -22.0089
            138 P1b P     7.1706  -22.0111
            139 O2b O     6.2955  -22.0106
            140 O1c O     7.1712  -21.2151
            141 O3b O     7.1701  -22.7319
            142 C1b C     5.5952  -22.4101
            143 C1c C     4.8998  -22.0137
            144 O7a O     4.8962  -21.2219
            145 C7a C     4.9084  -20.4263
            146 C1c C     4.2146  -20.0198
            147 O7a O     5.6144  -20.0452
            148 C1a C     3.5001  -20.4093
            149 N1a N     4.2269  -19.2201
            150 C1b C     4.1431  -22.4640
            151 O2b O     3.3631  -22.0545
            152 P1b P     2.6019  -22.0567
            153 O1c O     2.6025  -21.2607
            154 O3b O     2.6014  -22.7775
            155 O2b O    33.5544  -16.3321
            156 P1b P    34.3508  -16.3321
            157 O2b O    35.1675  -16.3249
            158 O1c O    34.3560  -15.5321
            159 O3b O    34.3666  -17.1238
            160 C1b C    32.8517  -16.7280
            161 C1c C    32.1499  -16.3277
            162 O2b O     1.7295  -15.9097
            163 P1b P     2.4866  -15.9158
            164 O2b O     3.3573  -15.9199
            165 O1c O     2.4901  -15.1159
            166 O3b O     2.4833  -16.6367
            167 C1b C     4.0514  -16.3231
            168 C1c C     4.7531  -15.9303
            169 O7a O     4.7609  -15.1346
            170 C7a C     4.7569  -14.3429
            171 C1c C     5.4529  -13.9401
            172 O7a O     4.0530  -13.9624
            173 C1a C     6.1528  -14.3332
            174 N1a N     5.4405  -13.1485
            175 C1b C     5.5095  -16.3890
            176 O2b O     6.2959  -15.9753
            177 P1b P     7.0488  -15.9814
            178 O2b O     7.9196  -15.9854
            179 O1c O     7.0524  -15.1814
            180 O3b O     7.0455  -16.6980
            181 C1b C     8.6177  -16.3886
            182 C1c C     9.3195  -15.9959
            183 O7a O     9.3231  -15.2000
            184 C7a C     9.3233  -14.4085
            185 C1c C    10.0192  -14.0056
            186 O7a O     8.6151  -14.0279
            187 C1a C    10.7233  -14.3988
            188 N1a N    10.0110  -13.2141
            189 C1b C    10.0738  -16.4548
            190 O2b O    10.8602  -16.0410
            191 P1b P    11.6174  -16.0472
            192 O2b O    12.4923  -16.0512
            193 O1c O    11.6209  -15.2471
            194 O3b O    11.6141  -16.7638
            195 C1b C    13.1863  -16.4544
            196 C1c C    13.8880  -16.0616
            197 O7a O    13.8958  -15.2658
            198 C7a C    13.8876  -14.4701
            199 C1c C    14.5836  -14.0673
            200 O7a O    13.1837  -14.0895
            201 C1a C    15.2878  -14.4646
            202 N1a N    14.5712  -13.2757
            203 C1b C    14.6381  -16.5202
            204 O2b O    15.4245  -16.1063
            205 P1b P    16.1815  -16.1124
            206 O2b O    17.0524  -16.1165
            207 O1c O    16.1851  -15.3125
            208 O3b O    16.1782  -16.8333
            209 C1b C    17.7506  -16.5198
            210 C1c C    18.4522  -16.1269
            211 O7a O    18.4559  -15.3312
            212 C7a C    18.4561  -14.5354
            213 C1c C    19.1478  -14.1326
            214 O7a O    17.7479  -14.1548
            215 C1a C    19.8560  -14.5299
            216 N1a N    19.1355  -13.3369
            217 C1b C    19.2046  -16.5820
            218 O2b O    19.9910  -16.1723
            219 P1b P    20.7523  -16.1784
            220 O2b O    21.6189  -16.1825
            221 O1c O    20.7559  -15.3785
            222 O3b O    20.7490  -16.8993
            223 C1b C    22.3171  -16.5816
            224 C1c C    23.0188  -16.1929
            225 O7a O    23.0266  -15.3972
            226 C7a C    23.0227  -14.6013
            227 C1c C    23.7185  -14.1986
            228 O7a O    22.3186  -14.2208
            229 C1a C    24.4185  -14.5958
            230 N1a N    23.7062  -13.4028
            231 C1b C    23.7730  -16.6473
            232 O2b O    24.5553  -16.2417
            233 P1b P    25.3191  -16.2479
            234 O2b O    26.1899  -16.2520
            235 O1c O    25.3144  -15.4480
            236 O3b O    25.3075  -16.9646
            237 C1b C    26.8881  -16.6553
            238 C1c C    27.5858  -16.2624
            239 O7a O    27.5852  -15.4624
            240 C7a C    27.5853  -14.6709
            241 C1c C    28.2771  -14.2639
            242 O7a O    26.8772  -14.2903
            243 C1a C    28.9853  -14.6654
            244 N1a N    28.2689  -13.4724
            245 C1b C    28.3357  -16.7167
            246 O2b O    29.1180  -16.3071
            247 P1b P    29.8751  -16.3133
            248 O2b O    30.7500  -16.3173
            249 O1c O    29.8787  -15.5132
            250 O3b O    29.8718  -17.0341
            251 C1b C    31.4481  -16.7205
            252 O7a O    32.1577  -15.5361
            253 C7a C    32.1537  -14.7404
            254 C1c C    32.8454  -14.3334
            255 O7a O    31.4538  -14.3557
            256 C1a C    33.5497  -14.7307
            257 N1a N    32.8330  -13.5419
            258 O2b O    -1.2288  -10.6498
            259 P1b P    -2.0169  -10.6457
            260 O2b O    -2.8336  -10.6342
            261 O1c O    -2.0179   -9.8456
            262 O3b O    -2.0452  -11.4372
            263 C1b C    -3.5455  -11.0235
            264 C1c C    -4.2335  -10.6256
            265 O7a O    -4.2302   -9.8338
            266 C1b C    -4.9413  -11.0149
            267 C7a C    -4.2492   -9.0410
            268 O1a O    -5.6565  -10.6157
            269 C1c C    -4.9417   -8.6424
            270 O7a O    -3.5337   -8.6354
            271 C1a C    -5.6530   -9.0478
            272 N1a N    -4.9565   -7.8508
            273 C1b C    -0.5283  -11.0494
            274 C1c C     0.1756  -10.6528
            275 O2b O    35.1706  -10.3524
            276 P1b P    34.4134  -10.3546
            277 O2b O    33.5426  -10.3541
            278 O1c O    34.4099   -9.5504
            279 O3b O    34.4129  -11.0754
            280 C1b C    32.8424  -10.7537
            281 C1c C    32.1426  -10.3530
            282 O7a O    32.1390   -9.5572
            283 C7a C    32.1471   -8.7656
            284 C1c C    31.4576   -8.3550
            285 O7a O    32.8532   -8.3846
            286 C1a C    30.7472   -8.7444
            287 N1a N    31.4741   -7.5635
            288 C1b C    31.3903  -10.8076
            289 O2b O    30.6060  -10.3938
            290 P1b P    29.8448  -10.3960
            291 O2b O    28.9782  -10.3955
            292 O1c O    29.8454   -9.5960
            293 O3b O    29.8443  -11.1168
            294 C1b C    28.2778  -10.7951
            295 C1c C    27.5782  -10.3986
            296 O7a O    27.5746   -9.6028
            297 C7a C    27.5827   -8.8112
            298 C1c C    26.8888   -8.4006
            299 O7a O    28.2886   -8.4302
            300 C1a C    26.1869   -8.7942
            301 N1a N    26.9053   -7.6091
            302 C1b C    26.8194  -10.8492
            303 O2b O    26.0352  -10.4355
            304 P1b P    25.2823  -10.4377
            305 O2b O    24.4114  -10.4372
            306 O1c O    25.2829   -9.6376
            307 O3b O    25.2818  -11.1543
            308 C1b C    23.7112  -10.8325
            309 C1c C    23.0115  -10.4403
            310 O7a O    23.0121   -9.6444
            311 C7a C    23.0160   -8.8529
            312 C1c C    22.3264   -8.4422
            313 O7a O    23.7262   -8.4718
            314 C1a C    21.6160   -8.8359
            315 N1a N    22.3387   -7.6508
            316 C1b C    22.2548  -10.8911
            317 O2b O    21.4706  -10.4774
            318 P1b P    20.7176  -10.4796
            319 O2b O    19.8426  -10.4791
            320 O1c O    20.7182   -9.6795
            321 O3b O    20.7171  -11.1962
            322 C1b C    19.1423  -10.8744
            323 C1c C    18.4427  -10.4822
            324 O7a O    18.4391   -9.6863
            325 C7a C    18.4514   -8.8906
            326 C1c C    17.7576   -8.4800
            327 O7a O    19.1573   -8.5096
            328 C1a C    17.0513   -8.8778
            329 N1a N    17.7741   -7.6885
            330 C1b C    17.6903  -10.9326
            331 O2b O    16.9060  -10.5188
            332 P1b P    16.1490  -10.5210
            333 O2b O    15.2781  -10.5205
            334 O1c O    16.1496   -9.7210
            335 O3b O    16.1485  -11.2418
            336 C1b C    14.5778  -10.9159
            337 C1c C    13.8782  -10.5236
            338 O7a O    13.8787   -9.7278
            339 C7a C    13.8827   -8.9320
            340 C1c C    13.1931   -8.5256
            341 O7a O    14.5928   -8.5552
            342 C1a C    12.4869   -8.9192
            343 N1a N    13.2096   -7.7300
            344 C1b C    13.1235  -10.9747
            345 O2b O    12.3392  -10.5609
            346 P1b P    11.5821  -10.5631
            347 O2b O    10.7113  -10.5626
            348 O1c O    11.5827   -9.7631
            349 O3b O    11.5816  -11.2839
            350 C1b C    10.0151  -10.9580
            351 C1c C     9.3113  -10.5657
            352 O7a O     9.3077   -9.7699
            353 C7a C     9.3158   -8.9741
            354 C1c C     8.6221   -8.5677
            355 O7a O    10.0260   -8.5973
            356 C1a C     7.9201   -8.9613
            357 N1a N     8.6386   -7.7721
            358 C1b C     8.5548  -11.0161
            359 O2b O     7.7747  -10.6065
            360 P1b P     7.0176  -10.6087
            361 O2b O     6.1468  -10.6082
            362 O1c O     7.0182   -9.8087
            363 O3b O     7.0171  -11.3254
            364 C1b C     5.4465  -11.0078
            365 C1c C     4.7509  -10.6113
            366 O7a O     4.7473   -9.8113
            367 C7a C     4.7513   -9.0198
            368 C1c C     4.0617   -8.6092
            369 O7a O     5.4615   -8.6429
            370 C1a C     3.3556   -9.0070
            371 N1a N     4.0740   -7.8178
            372 C1b C     3.9903  -11.0617
            373 O2b O     3.2102  -10.6480
            374 P1b P     2.4530  -10.6502
            375 O2b O     1.5781  -10.6497
            376 O1c O     2.4536   -9.8501
            377 O3b O     2.4525  -11.3710
            378 C1b C     0.8821  -11.0492
            379 O7a O     0.1720   -9.8611
            380 C7a C     0.1801   -9.0654
            381 C1c C    -0.5011   -8.6548
            382 O7a O     0.8971   -8.6844
            383 C1a C    -1.2157   -9.0484
            384 N1a N    -0.4846   -7.8634
BOND        385
            1    21  25 1 #Down
            2    26  22 1 #Down
            3    23  27 1
            4    23  28 1 #Up
            5    24  29 1
            6    25  30 1
            7    26  31 1
            8    66  67 1
            9    67  68 1
            10   68  69 1
            11   68  70 1
            12   68  71 2
            13   69  72 1
            14  136 137 1
            15  137 138 1
            16  138 139 1
            17  138 140 1
            18  138 141 2
            19  139 142 1
            20  142 143 1
            21  143 144 1 #Down
            22  144 145 1
            23  145 146 1
            24  145 147 2
            25  146 148 1
            26  146 149 1 #Up
            27  136 129 1
            28   72  73 1
            29  156 159 2
            30  162 163 1
            31  163 164 1
            32  163 165 1
            33  163 166 2
            34  164 167 1
            35  167 168 1
            36  168 169 1 #Up
            37  169 170 1
            38  170 171 1
            39  170 172 2
            40  171 173 1
            41  171 174 1 #Down
            42  175 176 1
            43  176 177 1
            44  177 178 1
            45  177 179 1
            46  177 180 2
            47  178 181 1
            48  181 182 1
            49  182 183 1 #Up
            50  183 184 1
            51  184 185 1
            52  184 186 2
            53  185 187 1
            54  185 188 1 #Down
            55  175 168 1
            56  189 190 1
            57  190 191 1
            58  191 192 1
            59  191 193 1
            60  191 194 2
            61  192 195 1
            62  195 196 1
            63  196 197 1 #Up
            64  197 198 1
            65  198 199 1
            66  198 200 2
            67  199 201 1
            68  199 202 1 #Down
            69  189 182 1
            70  203 204 1
            71  204 205 1
            72  205 206 1
            73  205 207 1
            74  205 208 2
            75  206 209 1
            76  209 210 1
            77  210 211 1 #Up
            78  211 212 1
            79  212 213 1
            80  212 214 2
            81  213 215 1
            82  213 216 1 #Down
            83  203 196 1
            84  217 218 1
            85  218 219 1
            86  219 220 1
            87  219 221 1
            88  219 222 2
            89  220 223 1
            90  223 224 1
            91  224 225 1 #Up
            92  225 226 1
            93  226 227 1
            94  226 228 2
            95  227 229 1
            96  227 230 1 #Down
            97  217 210 1
            98  231 232 1
            99  232 233 1
            100 233 234 1
            101 233 235 1
            102 233 236 2
            103 234 237 1
            104 237 238 1
            105 238 239 1 #Up
            106 239 240 1
            107 240 241 1
            108 240 242 2
            109 241 243 1
            110 241 244 1 #Down
            111 231 224 1
            112 245 246 1
            113 246 247 1
            114 247 248 1
            115 247 249 1
            116 247 250 2
            117 248 251 1
            118 251 161 1
            119 161 252 1 #Up
            120 252 253 1
            121 253 254 1
            122 253 255 2
            123 254 256 1
            124 254 257 1 #Down
            125 245 238 1
            126 160 155 1
            127 160 161 1
            128 155 156 1
            129 156 157 1
            130 156 158 1
            131  18 162 1
            132   1 157 1
            133  73  74 1 #Down
            134  74  75 1
            135  75  76 1
            136  75  77 2
            137  76  78 1
            138  76  79 1 #Up
            139  66  59 1
            140 150 151 1
            141 151 152 1
            142 152  19 1
            143 152 153 1
            144 152 154 2
            145 150 143 1
            146  26  32 1
            147  27  33 1 #Down
            148  29  34 1 #Up
            149  30  35 1
            150  31  36 1
            151  32  37 1
            152  32  38 1 #Down
            153  34  39 1
            154  35  40 1
            155  35  41 1
            156  36  42 1
            157  36  52 1 #Up
            158  37  43 1 #Up
            159  40  44 1
            160  80  81 1
            161  81  82 1
            162  82  83 1
            163  82  84 1
            164  82  85 2
            165  83  86 1
            166  86  87 1
            167  87  88 1 #Down
            168  88  89 1
            169  89  90 1
            170  89  91 2
            171  90  92 1
            172  90  93 1 #Up
            173  80  73 1
            174  41  45 1
            175  42  46 1 #Down
            176  44  47 1
            177  45  48 2
            178  45  49 1
            179  47  50 2
            180  47  51 1
            181  27  29 1
            182  37  42 1
            183  94  95 1
            184  17  19 1
            185   1   2 1
            186   2   3 1 #Up
            187   2   4 1
            188   3   5 1
            189   5   6 1
            190   5   7 2
            191  10  11 1 #Down
            192  11  12 1
            193  12  13 1
            194  12  14 2
            195  13  15 1
            196  13  16 1 #Up
            197   6   8 1
            198  10  17 1
            199   6   9 1 #Down
            200  10  18 1
            201  95  96 1
            202  96  97 1
            203  96  98 1
            204  96  99 2
            205  97 100 1
            206 100 101 1
            207 101 102 1 #Down
            208 102 103 1
            209 103 104 1
            210 103 105 2
            211 104 106 1
            212 104 107 1 #Up
            213  94  87 1
            214  52  53 1
            215  53  54 1
            216  54  55 1
            217  54  56 1
            218  54  57 2
            219 108 109 1
            220 109 110 1
            221 110 111 1
            222 110 112 1
            223 110 113 2
            224 111 114 1
            225 114 115 1
            226 115 116 1 #Down
            227 116 117 1
            228 117 118 1
            229 117 119 2
            230 118 120 1
            231 118 121 1 #Up
            232 108 101 1
            233  55  58 1
            234  58  59 1
            235  59  60 1 #Down
            236  60  61 1
            237  61  62 1
            238  61  63 2
            239  62  64 1
            240  62  65 1 #Up
            241  20  21 1
            242  20  22 1 #Down
            243  20  23 1
            244 122 123 1
            245 123 124 1
            246 124 125 1
            247 124 126 1
            248 124 127 2
            249 125 128 1
            250 128 129 1
            251 129 130 1 #Down
            252 130 131 1
            253 131 132 1
            254 131 133 2
            255 132 134 1
            256 132 135 1 #Up
            257 122 115 1
            258  21  24 1
            259 259 262 2
            260 260 263 1
            261 263 264 1
            262 264 265 1 #Down
            263 264 266 1
            264 265 267 1
            265 266 268 1
            266 267 269 1
            267 267 270 2
            268 269 271 1
            269 269 272 1 #Up
            270 275 276 1
            271 276 277 1
            272 276 278 1
            273 276 279 2
            274 277 280 1
            275 280 281 1
            276 281 282 1 #Down
            277 282 283 1
            278 283 284 1
            279 283 285 2
            280 284 286 1
            281 284 287 1 #Up
            282 288 289 1
            283 289 290 1
            284 290 291 1
            285 290 292 1
            286 290 293 2
            287 291 294 1
            288 294 295 1
            289 295 296 1 #Down
            290 296 297 1
            291 297 298 1
            292 297 299 2
            293 298 300 1
            294 298 301 1 #Up
            295 288 281 1
            296 302 303 1
            297 303 304 1
            298 304 305 1
            299 304 306 1
            300 304 307 2
            301 305 308 1
            302 308 309 1
            303 309 310 1 #Down
            304 310 311 1
            305 311 312 1
            306 311 313 2
            307 312 314 1
            308 312 315 1 #Up
            309 302 295 1
            310 316 317 1
            311 317 318 1
            312 318 319 1
            313 318 320 1
            314 318 321 2
            315 319 322 1
            316 322 323 1
            317 323 324 1 #Down
            318 324 325 1
            319 325 326 1
            320 325 327 2
            321 326 328 1
            322 326 329 1 #Up
            323 316 309 1
            324 330 331 1
            325 331 332 1
            326 332 333 1
            327 332 334 1
            328 332 335 2
            329 333 336 1
            330 336 337 1
            331 337 338 1 #Down
            332 338 339 1
            333 339 340 1
            334 339 341 2
            335 340 342 1
            336 340 343 1 #Up
            337 330 323 1
            338 344 345 1
            339 345 346 1
            340 346 347 1
            341 346 348 1
            342 346 349 2
            343 347 350 1
            344 350 351 1
            345 351 352 1 #Down
            346 352 353 1
            347 353 354 1
            348 353 355 2
            349 354 356 1
            350 354 357 1 #Up
            351 344 337 1
            352 358 359 1
            353 359 360 1
            354 360 361 1
            355 360 362 1
            356 360 363 2
            357 361 364 1
            358 364 365 1
            359 365 366 1 #Down
            360 366 367 1
            361 367 368 1
            362 367 369 2
            363 368 370 1
            364 368 371 1 #Up
            365 358 351 1
            366 372 373 1
            367 373 374 1
            368 374 375 1
            369 374 376 1
            370 374 377 2
            371 375 378 1
            372 378 274 1
            373 274 379 1 #Down
            374 379 380 1
            375 380 381 1
            376 380 382 2
            377 381 383 1
            378 381 384 1 #Up
            379 372 365 1
            380 273 258 1
            381 273 274 1
            382 258 259 1
            383 259 260 1
            384 259 261 1
            385   4 275 1


entry: C06044
name: --- - 4-Hydroxyphenylethanol
formula: C8H10O2
kcf:
ATOM        10
            1   C8y C     0.2966    0.1276
            2   C8x C    -0.0759   -0.5172
            3   C8x C    -0.0724    0.7724
            4   C1b C     1.0414    0.1310
            5   C8x C    -0.8207   -0.5172
            6   C8x C    -0.8172    0.7759
            7   C1b C     1.4172   -0.5172
            8   C8y C    -1.1931    0.1310
            9   O1a O     2.1655   -0.5172
            10  O1a O    -1.9414    0.1310
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: C06045
name: --- - 3-Methoxy-4-hydroxyphenylacetate
formula: C9H10O4
kcf:
ATOM        13
            1   C8y C     0.4621   -0.0034
            2   C8x C     0.0897    0.6483
            3   C8x C     0.0862   -0.6517
            4   C1b C     1.2103    0.0000
            5   C8y C    -0.6586    0.6483
            6   C8x C    -0.6621   -0.6483
            7   C6a C     1.5897   -0.6483
            8   C8y C    -1.0345    0.0000
            9   O2a O    -1.0448    1.3035
            10  O6a O     2.3448   -0.6483
            11  O6a O     1.2069   -1.3000
            12  O1a O    -1.7897    0.0000
            13  C1a C    -1.8000    1.3035
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     7  10 1
            10    7  11 2
            11    8  12 1
            12    9  13 1
            13    6   8 2


entry: C06046
name: --- - Salidroside
formula: C14H20O7
kcf:
ATOM        21
            1   C1y C    -0.8552   -0.1310
            2   O2x O    -1.5069    0.2414
            3   C1y C    -0.8552   -0.8862
            4   O2a O    -0.2034    0.2414
            5   C1y C    -2.1586   -0.1310
            6   C1y C    -1.5069   -1.2621
            7   O1a O    -0.2034   -1.2621
            8   C1b C     0.5517    0.2414
            9   C1y C    -2.1586   -0.8862
            10  C1b C    -2.8103    0.2414
            11  O1a O    -1.5069   -2.0172
            12  C1b C     0.9310    0.8931
            13  O1a O    -2.8103   -1.2621
            14  O1a O    -3.3828   -0.2483
            15  C8y C     1.6793    0.8897
            16  C8x C     2.0517    0.2414
            17  C8x C     2.0483    1.5379
            18  C8x C     2.8000    0.2414
            19  C8x C     2.7966    1.5414
            20  C8y C     3.1759    0.8931
            21  O1a O     3.9310    0.8931
BOND        22
            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    9  13 1 #Down
            13   10  14 1
            14   12  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    6   9 1
            22   19  20 1


entry: C06047
name: --- - Stizolobate
formula: C9H9NO6
kcf:
ATOM        16
            1   C8y C     0.1172    0.4414
            2   C8x C    -0.2552   -0.2034
            3   C8x C    -0.2517    1.0862
            4   C1b C     0.8621    0.4448
            5   C8y C    -1.0000   -0.2034
            6   C8y C    -0.9966    1.0897
            7   C1c C     1.2379   -0.2034
            8   O7x O    -1.3724    0.4448
            9   C6a C    -1.3793   -0.8483
            10  O7x O    -1.3793    1.7414
            11  C6a C     1.9828   -0.2034
            12  N1a N     0.8586   -0.8483
            13  O6a O    -2.1276   -0.8448
            14  O6a O    -1.0069   -1.4931
            15  O6a O     2.3586   -0.8483
            16  O6a O     2.3552    0.4483
BOND        16
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     6  10 2
            10    7  11 1
            11    7  12 1
            12    9  13 1
            13    9  14 2
            14   11  15 1
            15   11  16 2
            16    6   8 1


entry: C06048
name: --- - Stizolobinate
formula: C9H9NO6
kcf:
ATOM        16
            1   C8y C    -0.0414    0.2379
            2   C8y C    -0.7862    0.2414
            3   C8x C     0.3276   -0.4069
            4   C1b C     0.3276    0.8931
            5   O7x O    -1.1621   -0.4034
            6   O7x O    -1.1690    0.8931
            7   C8x C    -0.0448   -1.0517
            8   C1c C     1.0724    0.8897
            9   C8y C    -0.7897   -1.0483
            10  C6a C     1.4483    1.5345
            11  N1a N     1.4414    0.2379
            12  C6a C    -1.1690   -1.6965
            13  O6a O     2.1966    1.5345
            14  O6a O     1.0724    2.1828
            15  O6a O    -1.9207   -1.6931
            16  O6a O    -0.8000   -2.3414
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     4   8 1
            8     5   9 1
            9     8  10 1
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   10  14 2
            14   12  15 1
            15   12  16 2
            16    7   9 2


entry: C06049
name: --- - N-Formylderivatives
formula: CH2NOR
kcf:
ATOM        4
            1   C4a C     0.4310   -0.1345
            2   N1b N    -0.3207   -0.1345
            3   O4a O     0.9586    0.4000
            4   R   R    -1.0690   -0.1310
BOND        3
            1     1   2 1
            2     1   3 2
            3     2   4 1


entry: C06050
formula: C8H7NO4
name:
--- 
- 2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate
- 5-Formyl-3-hydroxy-2-methylpyridine-4-carboxylate

kcf:
ATOM        13
            1   C8y C     0.0034    0.1897
            2   C8y C     0.7207   -0.2241
            3   C8y C    -0.7138   -0.2241
            4   C6a C    -0.0034    1.0172
            5   C8x C     0.7207   -1.0483
            6   C4a C     1.4241    0.1931
            7   C8y C    -0.7138   -1.0483
            8   O1a O    -1.4241    0.1897
            9   O6a O    -0.7207    1.4241
            10  O6a O     0.7069    1.4310
            11  N5x N     0.0034   -1.4621
            12  O4a O     1.4207    1.0207
            13  C1a C    -1.4241   -1.4552
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 1
            9     4  10 2
            10    5  11 2
            11    6  12 2
            12    7  13 1
            13    7  11 1


entry: C06051
name: --- - Isopyridoxal
formula: C8H9NO3
kcf:
ATOM        12
            1   C8y C     0.0621    0.3069
            2   C8y C     0.7793   -0.1034
            3   C8y C    -0.6552   -0.1034
            4   C1b C     0.0517    1.1379
            5   C8x C     0.7793   -0.9310
            6   C4a C     1.4966    0.3138
            7   C8y C    -0.6552   -0.9310
            8   O1a O    -1.3759    0.3069
            9   O1a O    -0.6621    1.5552
            10  N5x N     0.0621   -1.3483
            11  O4a O     1.4931    1.1414
            12  C1a C    -1.3759   -1.3448
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 2
            11    7  12 1
            12    7  10 1


entry: C06052
name: --- - 5-Pyridoxolactone
formula: C8H7NO3
kcf:
ATOM        12
            1   C8y C    34.5397  -17.6156
            2   C8y C    35.7460  -18.3148
            3   C8y C    33.3206  -18.3148
            4   C1x C    34.8348  -16.2489
            5   C7x C    36.7919  -17.3845
            6   C8x C    35.7589  -19.7137
            7   C8y C    33.3206  -19.7137
            8   O1a O    32.1080  -17.6156
            9   O7x O    36.2272  -16.1077
            10  O7x O    38.1841  -17.3845
            11  N5x N    34.5397  -20.4194
            12  C1a C    32.1080  -20.4129
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 1
            9     5  10 2
            10    6  11 2
            11    7  12 1
            12    5   9 1
            13    7  11 1


entry: C06054
formula: C4H7O8P
name:
--- 
- 2-Oxo-3-hydroxy-4-phosphobutanoate
- alpha-Keto-3-hydroxy-4-phosphobutyrate
- (3R)-3-Hydroxy-2-oxo-4-phosphonooxybutanoate

kcf:
ATOM        13
            1   P1b P     1.6655    0.0586
            2   O2b O     0.9103    0.0586
            3   O1c O     2.4207    0.0586
            4   O1c O     1.6621    0.8138
            5   O3b O     1.6621   -0.6966
            6   C1b C     0.2621   -0.3172
            7   C1c C    -0.3897    0.0552
            8   C5a C    -1.0345   -0.3207
            9   O1a O    -0.3931    0.8103
            10  C6a C    -1.6897    0.0552
            11  O5a O    -1.0379   -1.0724
            12  O6a O    -2.3414   -0.3172
            13  O6a O    -1.6931    0.8103
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1 #Up
            9     8  10 1
            10    8  11 2
            11   10  12 1
            12   10  13 2


entry: C06055
name: --- - O-Phospho-4-hydroxy-L-threonine - 4-(Phosphonooxy)-threonine - 4-(Phosphonooxy)-L-threonine
formula: C4H10NO7P
kcf:
ATOM        13
            1   P1b P     1.8310    0.1310
            2   O2b O     0.9966    0.1000
            3   O1c O     2.6586    0.1621
            4   O1c O     1.8517   -0.6966
            5   O3b O     1.7931    0.9621
            6   C1b C     0.3000   -0.3379
            7   C1c C    -0.4310    0.0448
            8   C1c C    -1.1241   -0.3931
            9   O1a O    -0.4655    0.8759
            10  C6a C    -1.8586   -0.0069
            11  N1a N    -1.0966   -1.2207
            12  O6a O    -2.5621   -0.4414
            13  O6a O    -1.8931    0.8241
BOND        12
            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 #Down
            9     8  10 1
            10    8  11 1 #Down
            11   10  12 1
            12   10  13 2


entry: C06056
name: --- - 4-Hydroxy-L-threonine
formula: C4H9NO4
kcf:
ATOM        9
            1   C1c C    -0.2207   -0.3310
            2   C1c C     0.4724    0.1069
            3   C6a C    -0.9552    0.0552
            4   N1a N    -0.1931   -1.1586
            5   C1b C     1.2069   -0.2759
            6   O1a O     0.4379    0.9379
            7   O6a O    -1.6586   -0.3793
            8   O6a O    -0.9897    0.8828
            9   O1a O     1.9000    0.1621
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 2
            8     5   9 1


entry: C06057
name: --- - 3-Aminopropane-1,2-diol
formula: C3H9NO2
kcf:
ATOM        6
            1   C1c C    -0.1276    0.2000
            2   C1b C    -0.8207   -0.2379
            3   C1b C     0.6034   -0.1828
            4   O1a O    -0.1621    1.0310
            5   N1a N    -0.7931   -1.0655
            6   O1a O     1.3000    0.2552
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1


entry: C06058
name: --- - Nitroalkane
formula: NO2R
kcf:
ATOM        4
            1   N2b N     0.0793    0.0000
            2   O3a O    -0.4552    0.5310
            3   O3a O    -0.4552   -0.5310
            4   R   R     0.8276    0.0000
BOND        3
            1     1   2 2
            2     1   3 2
            3     1   4 1


entry: C06060
name: --- - Amidines
formula: CH3N2R
kcf:
ATOM        4
            1   C2c C     0.0793    0.0000
            2   N1a N    -0.4552    0.5310
            3   N2a N    -0.4552   -0.5310
            4   R   R     0.8276    0.0000
BOND        3
            1     1   2 1
            2     1   3 2
            3     1   4 1


entry: C06061
name: --- - Nitrogenous compounds
formula: NH2R
kcf:
ATOM        2
            1   N1a N     0.4138   -0.0034
            2   R   R    -0.4138    0.0034
BOND        1
            1     1   2 1


entry: C06062
name: --- - Ceramide phosphoethanolamine
formula: C21H42N2O6PR
kcf:
ATOM        31
            1   C1c C     1.5379    0.0276
            2   C1b C     2.0448   -0.2655
            3   C1c C     1.0310   -0.2690
            4   N1b N     1.5345    0.6103
            5   O2b O     2.5517    0.0310
            6   C2b C     0.5276    0.0241
            7   O1a O     1.0276   -0.8552
            8   C5a C     2.0414    0.9034
            9   P1b P     3.2483    0.0345
            10  C2b C     0.0172   -0.2724
            11  O5a O     2.5241    0.6621
            12  R   R     2.0379    1.4931
            13  O2b O     3.9310    0.0345
            14  O1c O     3.2448   -0.6655
            15  O3b O     3.2448    0.7345
            16  C1b C    -0.4897    0.0172
            17  C1b C     4.5207   -0.3069
            18  C1b C    -0.9966   -0.2793
            19  C1b C     5.1103    0.0345
            20  C1b C    -1.5035    0.0172
            21  N1a N     5.7000   -0.3069
            22  C1b C    -2.0069   -0.2793
            23  C1b C    -2.5172    0.0138
            24  C1b C    -3.0172   -0.2828
            25  C1b C    -3.5276    0.0103
            26  C1b C    -4.0379   -0.2828
            27  C1b C    -4.5414    0.0034
            28  C1b C    -5.0483   -0.2897
            29  C1b C    -5.5517    0.0034
            30  C1b C    -6.0621   -0.2931
            31  C1a C    -6.5759    0.0034
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     6  10 2
            10    8  11 2
            11    8  12 1
            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   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1


entry: C06067
name: --- - Dimethylallyltryptophan
formula: C16H20N2O2
kcf:
ATOM        20
            1   C8y C    -0.7897   -0.4172
            2   C8y C    -0.1724   -0.7828
            3   C8y C    -1.4103   -0.7793
            4   C8y C    -0.7862    0.3000
            5   C8x C    -0.1690   -1.5035
            6   C1b C     0.4552   -0.4241
            7   N4x N    -1.4138   -1.4966
            8   C8x C    -2.0276   -0.4172
            9   C8x C    -1.4069    0.6552
            10  C1b C    -0.1517    0.6655
            11  C1c C     1.0897   -0.7862
            12  C8x C    -2.0276    0.3000
            13  C2b C    -0.1517    1.4000
            14  C6a C     1.7207   -0.4138
            15  N1a N     1.0862   -1.5241
            16  C2c C     0.4793    1.7724
            17  O6a O     2.3586   -0.7828
            18  O6a O     1.7207    0.3241
            19  C1a C     0.4793    2.5035
            20  C1a C     1.1172    1.4000
BOND        21
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    6  11 1
            11    8  12 2
            12   10  13 1
            13   11  14 1
            14   11  15 1
            15   13  16 2
            16   14  17 1
            17   14  18 2
            18   16  19 1
            19   16  20 1
            20    5   7 1
            21    9  12 1


entry: C06068
name: --- - Elymoclavine - Dihydrolysergol
formula: C16H18N2O
kcf:
ATOM        19
            1   C8y C    -0.6034   -0.8000
            2   C8y C    -0.6000   -0.0690
            3   C8y C     0.0276   -1.1690
            4   C8y C    -1.2345   -1.1655
            5   C1y C     0.0345    0.2897
            6   C8x C    -1.2310    0.2931
            7   C1x C     0.6621   -0.8069
            8   C8x C     0.0276   -1.9035
            9   N4x N    -1.2379   -1.8931
            10  C8x C    -1.8586   -0.8000
            11  C1y C     0.6621   -0.0793
            12  C2x C     0.0414    1.0138
            13  C8x C    -1.8586   -0.0690
            14  N1y N     1.2966    0.2759
            15  C2y C     0.6759    1.3759
            16  C1x C     1.3035    1.0035
            17  C1a C     1.9172   -0.0828
            18  C1b C     0.6724    2.1069
            19  O1a O     1.3000    2.4759
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    5  12 1
            12    6  13 1
            13   11  14 1
            14   12  15 2
            15   14  16 1
            16   14  17 1
            17   15  18 1
            18   18  19 1
            19    7  11 1
            20    8   9 1
            21   10  13 2
            22   15  16 1


entry: C06069
name: --- - Iridodial
formula: C10H16O2
kcf:
ATOM        12
            1   C1y C    -0.2517    0.2966
            2   C1y C    -0.2483   -0.4552
            3   C1c C     0.3966    0.6793
            4   C1x C    -0.9621    0.5241
            5   C1y C    -0.9552   -0.6897
            6   C4a C     0.4000   -0.8276
            7   C4a C     1.0448    0.3000
            8   C1a C     0.3897    1.4345
            9   C1x C    -1.4000   -0.0862
            10  C1a C    -1.1586   -1.4138
            11  O4a O     1.0483   -0.4483
            12  O4a O     1.6965    0.6862
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     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 2
            12    5   9 1


entry: C06070
name: --- - Iridotrial
formula: C10H14O3
kcf:
ATOM        13
            1   C1y C    -0.3310    0.1552
            2   C1y C    -0.3276   -0.5966
            3   C1c C     0.3172    0.5414
            4   C1x C    -1.0414    0.3862
            5   C1y C    -1.0345   -0.8310
            6   C4a C     0.3207   -0.9655
            7   C4a C     0.3103    1.2966
            8   C4a C     0.9655    0.1621
            9   C1x C    -1.4828   -0.2241
            10  C1a C    -1.2379   -1.5552
            11  O4a O     0.9690   -0.5897
            12  O4a O     0.9586    1.6759
            13  O4a O     1.6172    0.5448
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 2
            12    8  13 2
            13    5   9 1


entry: C06071
name: --- - Deoxyloganin - 7-Deoxyloganin
formula: C17H26O9
kcf:
ATOM        26
            1   C1y C     8.3549   -5.8141
            2   C1y C     8.3549   -4.9971
            3   C1y C     9.0531   -6.2294
            4   C1y C     7.5766   -6.0652
            5   C2y C     9.0531   -4.5956
            6   C1x C     7.5801   -4.7529
            7   O2a O     9.0428   -7.4514
            8   O2x O     9.7618   -5.8141
            9   C1x C     7.1053   -5.4022
            10  C1a C     7.3254   -6.8297
            11  C2x C     9.7618   -4.9971
            12  C7a C     9.0497   -3.7855
            13  C1y C     8.2956   -8.0724
            14  O7a O     9.7514   -3.3880
            15  O7a O     8.3480   -3.3915
            16  O2x O     7.5904   -7.6708
            17  C1y C     8.2956   -8.8824
            18  C1a C    10.4497   -3.7855
            19  C1y C     6.8962   -8.0759
            20  C1y C     7.5904   -9.2875
            21  O1a O     8.9973   -9.2875
            22  C1y C     6.8962   -8.8824
            23  C1b C     6.2014   -7.6708
            24  O1a O     7.5904  -10.0900
            25  O1a O     6.2014   -9.2875
            26  O1a O     5.5832   -8.1911
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1 #Up
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Up
            10    5  11 2
            11    5  12 1
            12   13   7 1 #Up
            13   12  14 1
            14   12  15 2
            15   13  16 1
            16   13  17 1
            17   14  18 1
            18   16  19 1
            19   17  20 1
            20   17  21 1 #Down
            21   19  22 1
            22   19  23 1 #Up
            23   20  24 1 #Up
            24   22  25 1 #Down
            25   23  26 1
            26    6   9 1
            27    8  11 1
            28   20  22 1


entry: C06074
name: --- - Myrcene - beta-Myrcene
formula: C10H16
kcf:
ATOM        10
            1   C2c C    -0.5138    1.1241
            2   C1b C     0.1345    0.7483
            3   C2b C    -1.1655    0.7483
            4   C2a C    -0.5207    1.8759
            5   C1b C     0.1345    0.0000
            6   C2a C    -1.1655    0.0000
            7   C2b C     0.7793   -0.3759
            8   C2c C     0.7724   -1.1241
            9   C1a C     0.1241   -1.4966
            10  C1a C     1.4207   -1.5000
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     5   7 1
            7     7   8 2
            8     8   9 1
            9     8  10 1


entry: C06075
name: --- - Terpinolene
formula: C10H16
kcf:
ATOM        10
            1   C2y C    16.3049  -15.6259
            2   C2c C    16.3117  -16.4533
            3   C1x C    15.5858  -15.2125
            4   C1x C    17.0198  -15.2125
            5   C1a C    17.0378  -16.8639
            6   C1a C    15.6003  -16.8777
            7   C1x C    15.5858  -14.3816
            8   C2x C    17.0198  -14.3816
            9   C2y C    16.3049  -13.9676
            10  C1a C    16.3117  -13.1366
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 1
            8     7   9 1
            9     9  10 1
            10    8   9 2


entry: C06078
name: --- - Limonene - Dipentene - dl-Limonene - Cajeputene - Kautschin
formula: C10H16
kcf:
ATOM        10
            1   C1y C    25.7297  -20.1085
            2   C2c C    25.7297  -21.5053
            3   C1x C    24.5143  -19.4080
            4   C1x C    26.9392  -19.4080
            5   C1a C    24.5203  -22.2072
            6   C2a C    26.9452  -22.2015
            7   C1x C    24.5143  -18.0056
            8   C2x C    26.9392  -18.0056
            9   C2y C    25.7297  -17.3094
            10  C1a C    25.7297  -15.9069
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     7   9 1
            9     9  10 1
            10    8   9 2


entry: C06079
name: --- - PR-toxin - PR Toxin
formula: C17H20O6
kcf:
ATOM        23
            1   C1z C    18.4477  -15.0448
            2   C1z C    19.1650  -15.4621
            3   O2x O    18.4443  -15.8759
            4   C1x C    17.7339  -15.4621
            5   C5x C    18.4546  -14.2172
            6   C4a C    19.8822  -15.0379
            7   C1a C    19.1615  -16.2862
            8   C1z C    17.0167  -15.0414
            9   C2x C    17.7408  -13.8034
            10  O5x O    19.1753  -13.8103
            11  C2y C    17.0201  -14.2138
            12  C1y C    16.3064  -15.4586
            13  C1a C    17.0098  -15.8655
            14  C1y C    16.3029  -13.8034
            15  C1y C    15.5857  -15.0414
            16  C1a C    16.3064  -16.2862
            17  C1y C    15.5857  -14.2138
            18  O2x O    15.5822  -13.3862
            19  O7a O    14.8650  -15.4586
            20  C7a C    14.1477  -15.0448
            21  C1a C    13.4305  -15.4621
            22  O7a O    14.1443  -14.2172
            23  O4a O    20.6010  -15.4429
BOND        26
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    8  11 1
            11    8  12 1
            12    8  13 1 #Up
            13   11  14 1
            14   12  15 1
            15   12  16 1 #Up
            16   14  17 1
            17   14  18 1
            18   15  19 1 #Up
            19   19  20 1
            20   20  21 1
            21   20  22 2
            22    2   3 1 #Up
            23    9  11 2
            24   15  17 1
            25   17  18 1
            26    6  23 2


entry: C06080
name: --- - Nivalenol
formula: C15H20O7
kcf:
ATOM        22
            1   C1z C    16.6586  -13.7266
            2   C1z C    15.9720  -14.1262
            3   C1y C    16.6621  -12.9308
            4   C1x C    15.8311  -13.7227
            5   O2x O    16.0630  -13.1933
            6   C1z C    15.2811  -13.7232
            7   C1y C    17.4612  -14.1193
            8   C1a C    15.9651  -14.9184
            9   O2x O    15.9754  -12.5347
            10  C1y C    17.4543  -12.9308
            11  C1y C    15.2846  -12.9274
            12  C1y C    14.5904  -14.1227
            13  C1b C    15.4772  -14.4844
            14  O1a O    18.1450  -14.5189
            15  O1a O    18.1382  -12.5313
            16  C2x C    14.5904  -12.5313
            17  C5x C    13.8961  -13.7232
            18  O1a O    14.1694  -14.7362
            19  O1a O    15.2742  -15.2483
            20  C2y C    13.8961  -12.9274
            21  O5x O    13.2087  -14.1158
            22  C1a C    13.2087  -12.5313
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     3  10 1
            10    6  11 1
            11    6  12 1
            12    6  13 1 #Down
            13    7  14 1 #Up
            14   10  15 1 #Down
            15   11  16 1
            16   12  17 1
            17   12  18 1 #Down
            18   13  19 1
            19   16  20 2
            20   17  21 2
            21   20  22 1
            22    4   5 1
            23    7  10 1
            24    9  11 1
            25   17  20 1


entry: C06081
name: --- - Polyprenol
formula: C10H18O(C5H8)n
kcf:
ATOM        16
            1   C2c C    -0.5517    0.0552
            2   C2b C     0.1655   -0.3586
            3   C1b C    -1.2690   -0.3621
            4   C1a C    -0.5552    0.8828
            5   C1b C     0.8828    0.0586
            6   C1b C    -2.0483    0.0517
            7   C1b C     1.7069   -0.3517
            8   C2b C    -2.7655   -0.3655
            9   C2c C     2.4241    0.0621
            10  C2c C    -3.4759    0.0483
            11  C2b C     3.1414   -0.3483
            12  C1a C     2.4207    0.8931
            13  C1a C    -4.1931   -0.3690
            14  C1a C    -3.4793    0.8759
            15  C1b C     3.8517    0.0690
            16  O1a O     4.5690   -0.3448
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 2
            10    9  11 2
            11    9  12 1
            12   10  13 1
            13   10  14 1
            14   11  15 1
            15   15  16 1


entry: C06082
name: --- - Abscisate - Abscisic acid - (+)-Abscisic acid
formula: C15H20O4
comment: (+)-form
kcf:
ATOM        19
            1   C1z C    19.8938  -14.8224
            2   C1z C    18.6757  -14.1170
            3   C2y C    19.8873  -16.2262
            4   C2b C    21.1117  -14.1235
            5   O1a O    21.0926  -15.5210
            6   C1x C    17.4576  -14.8224
            7   C1a C    17.9640  -12.9054
            8   C1a C    19.3680  -12.9054
            9   C2x C    18.6757  -16.9185
            10  C1a C    21.0989  -16.9250
            11  C2b C    22.3170  -14.8287
            12  C5x C    17.4576  -16.2262
            13  C2c C    23.5351  -14.1298
            14  O5x O    16.2460  -16.9122
            15  C2b C    24.7404  -14.8415
            16  C1a C    23.5286  -12.7195
            17  C6a C    24.7339  -16.2455
            18  O6a O    25.9327  -16.9379
            19  O6a O    23.5158  -16.9314
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1 #Down
            7     2   8 1 #Up
            8     3   9 2
            9     3  10 1
            10    4  11 2
            11    6  12 1
            12   11  13 1
            13   12  14 2
            14   13  15 2
            15   13  16 1
            16   15  17 1
            17   17  18 1
            18   17  19 2
            19    9  12 1


entry: C06083
name: --- - Tetrahymanol
formula: C30H52O
kcf:
ATOM        31
            1   C1z C     4.1671  -12.6344
            2   C1y C     3.4514  -12.2134
            3   C1z C     4.8855  -12.2168
            4   C1x C     4.1671  -13.4617
            5   C1a C     4.1560  -11.8000
            6   C1z C     2.7289  -12.6275
            7   C1x C     3.4549  -11.3859
            8   C1y C     4.8889  -11.3928
            9   C1x C     5.5935  -12.6378
            10  C1a C     4.8786  -13.0477
            11  C1x C     3.4445  -13.8717
            12  C1y C     2.7254  -13.4549
            13  C1x C     2.0139  -12.2099
            14  C1a C     2.7220  -11.7924
            15  C1x C     4.1775  -10.9760
            16  C1z C     5.6081  -10.9898
            17  C1x C     6.3126  -12.2272
            18  C1z C     2.0139  -13.8682
            19  C1x C     1.2914  -12.6275
            20  C1y C     6.3161  -11.4031
            21  C1x C     5.6150  -10.1693
            22  C1a C     5.6046  -11.8172
            23  C1x C     1.2914  -13.4549
            24  C1a C     1.7931  -14.6681
            25  C1a C     2.2210  -14.6681
            26  C1z C     7.0276  -11.0001
            27  C1x C     6.3298   -9.7663
            28  C1y C     7.0387  -10.1796
            29  C1a C     7.6135  -11.5861
            30  C1a C     7.8275  -11.2107
            31  O1a O     7.7467   -9.7628
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     3  10 1 #Down
            10    4  11 1
            11    6  12 1
            12    6  13 1
            13    6  14 1 #Up
            14    7  15 1
            15    8  16 1
            16    9  17 1
            17   12  18 1
            18   13  19 1
            19   16  20 1
            20   16  21 1
            21   16  22 1 #Down
            22   18  23 1
            23   18  24 1
            24   18  25 1
            25   20  26 1
            26   21  27 1
            27   26  28 1
            28   26  29 1
            29   26  30 1
            30   28  31 1 #Down
            31    8  15 1
            32   11  12 1
            33   17  20 1
            34   19  23 1
            35   27  28 1


entry: C06086
name: --- - Pimaradiene
formula: C20H32
kcf:
ATOM        20
            1   C1z C     3.3210  -12.0858
            2   C1y C     4.0470  -11.6682
            3   C1y C     3.3176  -12.9201
            4   C1x C     2.5991  -11.6648
            5   C1a C     3.3107  -11.2508
            6   C2y C     4.7661  -12.0961
            7   C1x C     4.0504  -10.8339
            8   C1z C     2.5991  -13.3335
            9   C1x C     4.0401  -13.3370
            10  C1x C     1.8732  -12.0858
            11  C2x C     5.4914  -11.6786
            12  C1x C     4.7626  -12.9270
            13  C1x C     4.7764  -10.4198
            14  C1x C     1.8732  -12.9201
            15  C1a C     2.8096  -14.1368
            16  C1a C     2.3783  -14.1368
            17  C1z C     5.5025  -10.8408
            18  C2b C     6.3333  -10.8408
            19  C1a C     6.0876  -10.2480
            20  C2a C     6.9220  -11.4336
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    6  11 2
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14    8  15 1
            15    8  16 1
            16   11  17 1
            17   17  18 1 #Up
            18   17  19 1 #Down
            19   18  20 2
            20    9  12 1
            21   10  14 1
            22   13  17 1


entry: C06087
name: --- - Abietate - Abietic acid
formula: C20H30O2
kcf:
ATOM        22
            1   C1y C    -0.5103   -0.6552
            2   C1z C    -0.5069    0.0966
            3   C1z C    -1.1586   -1.0310
            4   C1x C     0.1414   -1.0345
            5   C1y C     0.1483    0.4724
            6   C1x C    -1.1586    0.4759
            7   C1a C    -0.5138    0.8517
            8   C1x C    -1.8138   -0.6552
            9   C6a C    -1.3586   -1.7552
            10  C1a C    -0.9724   -1.7552
            11  C2x C     0.7931   -0.6621
            12  C2y C     0.7966    0.0897
            13  C1x C     0.1552    1.2310
            14  C1x C    -1.8138    0.0966
            15  O6a O    -0.8310   -2.2862
            16  O6a O    -2.0862   -1.9483
            17  C2x C     1.4552    0.4655
            18  C1x C     0.8103    1.6035
            19  C2y C     1.4621    1.2207
            20  C1c C     2.1069    1.6035
            21  C1a C     2.1034    2.3517
            22  C1a C     2.7517    1.2276
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     3   9 1 #Down
            9     3  10 1 #Up
            10    4  11 1
            11    5  12 1
            12    5  13 1
            13    6  14 1
            14    9  15 1
            15    9  16 2
            16   12  17 1
            17   13  18 1
            18   17  19 2
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22    8  14 1
            23   11  12 2
            24   18  19 1


entry: C06088
name: --- - Aphidicolin
formula: C20H34O4
kcf:
ATOM        24
            1   C1z C    16.2607  -13.9656
            2   C1x C    16.4512  -12.7194
            3   C1y C    16.2572  -14.7917
            4   C1x C    15.5430  -13.5530
            5   C1a C    16.2538  -13.1431
            6   C1x C    17.6815  -14.7986
            7   C1y C    17.9870  -12.7289
            8   C1x C    16.7818  -11.9987
            9   C1z C    15.5430  -15.2051
            10  C1x C    16.9714  -15.2085
            11  C1x C    14.8288  -13.9656
            12  C1z C    17.6918  -11.9987
            13  C1y C    14.8288  -14.7917
            14  C1b C    15.3263  -15.9958
            15  C1a C    15.7492  -15.9958
            16  C1b C    18.5109  -11.9987
            17  O1a O    17.6849  -11.1796
            18  O1a O    14.1186  -15.2016
            19  O1a O    14.5314  -16.2056
            20  O1a O    18.5074  -11.1796
            21  C1z C    16.9813  -13.5538
            22  C1y C    17.6849  -13.9760
            23  C1x C    18.3084  -13.4366
            24  C1x C    17.1684  -12.7491
BOND        27
            1     1   5 1 #Up
            2    22   6 1
            3     2   8 1
            4     3   9 1
            5     3  10 1
            6     4  11 1
            7     7  12 1
            8     9  13 1
            9     9  14 1 #Down
            10    9  15 1 #Up
            11   12  16 1 #Down
            12   12  17 1 #Up
            13   13  18 1 #Down
            14   14  19 1
            15   16  20 1
            16    6  10 1
            17    8  12 1
            18   11  13 1
            19   21   1 1
            20   21   2 1
            21    1   3 1
            22   21  22 1
            23   22  23 1
            24   23   7 1
            25    7  24 1 #Up
            26   21  24 1 #Up
            27    1   4 1


entry: C06089
name: --- - ent-Copalyl diphosphate - (-)-Copalyl diphosphate
formula: C20H36O7P2
kcf:
ATOM        29
            1   C1z C     1.6486  -11.9710
            2   C1y C     1.6451  -12.8081
            3   C1y C     2.3807  -11.5576
            4   C1x C     0.9198  -11.5542
            5   C1a C     1.6417  -11.1443
            6   C1z C     0.9198  -13.2283
            7   C1x C     2.3738  -13.2318
            8   C2y C     3.0991  -11.9779
            9   C1b C     2.3842  -10.7164
            10  C1x C     0.1987  -11.9710
            11  C1x C     0.1987  -12.8081
            12  C1a C     1.1337  -14.0378
            13  C1a C     0.6956  -14.0378
            14  C1x C     3.0991  -12.8150
            15  C2a C     3.5091  -11.7115
            16  C1b C     3.1095  -10.2996
            17  C2c C     3.8348  -10.7309
            18  C2b C     3.8279  -11.5611
            19  C1a C     4.5600  -10.3176
            20  C1b C     4.5462  -11.9814
            21  O2b O     5.2708  -11.5749
            22  P1b P     6.1086  -11.5714
            23  O2c O     6.9457  -11.5714
            24  O1c O     6.1052  -10.7344
            25  O3b O     6.1052  -12.4085
            26  P1b P     7.7828  -11.5714
            27  O1c O     8.6198  -11.5714
            28  O1c O     7.7793  -10.7344
            29  O3b O     7.7793  -12.4085
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1 #Down
            9     4  10 1
            10    6  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 2
            15    9  16 1
            16   16  17 1
            17   17  18 2
            18   17  19 1
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   23  26 1
            26   26  27 1
            27   26  28 1
            28   26  29 2
            29    8  14 1
            30   10  11 1


entry: C06090
name: --- - ent-Kaurene - ent-Kaur-16-ene
formula: C20H32
kcf:
ATOM        20
            1   C1z C    25.5558  -18.1313
            2   C1y C    24.3774  -17.4462
            3   C1x C    26.7086  -17.4462
            4   C1x C    25.5558  -19.5020
            5   C1x C    26.7086  -18.8038
            6   C1z C    23.1862  -18.1250
            7   C1x C    24.3436  -16.0820
            8   C1y C    26.7130  -16.0949
            9   C1x C    24.3709  -20.1936
            10  C2y C    27.8723  -16.7672
            11  C1y C    23.1799  -19.5020
            12  C1x C    21.9949  -17.4397
            13  C1a C    23.1734  -16.7737
            14  C1x C    25.5283  -15.4032
            15  C2a C    29.1596  -16.4214
            16  C1z C    21.9949  -20.1871
            17  C1x C    20.8102  -18.1250
            18  C1x C    20.8102  -19.4892
            19  C1a C    22.3473  -21.5065
            20  C1a C    21.6300  -21.5065
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    6  13 1 #Down
            13    7  14 1
            14   10  15 2
            15   11  16 1
            16   12  17 1
            17   16  18 1
            18   16  19 1
            19   16  20 1
            20    8  10 1
            21    8  14 1
            22    9  11 1
            23   17  18 1


entry: C06091
name: --- - Aconitine
formula: C34H47NO11
kcf:
ATOM        46
            1   C1z C    -1.2103   -0.0862
            2   C1y C    -1.2103   -0.8552
            3   C1y C    -0.6586    0.3552
            4   C1y C    -1.2207    0.6793
            5   C1y C    -1.8724    0.2966
            6   C1z C    -1.8724   -1.2379
            7   C1y C    -0.6345   -1.3138
            8   C1y C     0.0483    0.1966
            9   C1x C    -0.7241    1.0759
            10  C1y C     0.0862   -1.1379
            11  N1y N    -2.1517   -0.5207
            12  C1x C    -2.5414   -0.0862
            13  O2a O    -1.8724    1.0621
            14  C1x C    -2.1862   -1.9000
            15  C1y C    -2.5414   -0.8552
            16  C1b C    -1.5724   -1.9000
            17  O2a O    -0.8000   -2.0621
            18  C1z C     0.3966   -0.4414
            19  C1y C     0.4207    0.8172
            20  C1z C    -0.0586    1.3621
            21  C1b C    -2.8138   -0.1379
            22  C1a C    -2.5379    1.4483
            23  O1a O    -3.2034   -1.2379
            24  O2a O    -1.5793   -2.6690
            25  C1a C    -0.2310   -2.5793
            26  C1y C     1.2897   -0.0241
            27  O7a O     1.0552   -0.8207
            28  O7a O     1.7241    1.4655
            29  C1y C     0.6655    1.3655
            30  O1a O     0.1034    2.0724
            31  C1a C    -3.4793   -0.5207
            32  C1a C    -2.1724   -3.0035
            33  O1a O     1.9586   -0.4000
            34  C7a C     1.0552   -1.5862
            35  C7a C     2.3517    1.1069
            36  O2a O     1.1207    1.9828
            37  C1a C     1.7207   -1.9724
            38  O7a O     0.3897   -1.9690
            39  C8y C     2.9759    1.4655
            40  O7a O     2.3517    0.3862
            41  C1a C     0.8207    2.6862
            42  C8x C     3.5966    1.1069
            43  C8x C     2.9759    2.1862
            44  C8x C     4.2241    1.4655
            45  C8x C     3.5966    2.5483
            46  C8x C     4.2207    2.1862
BOND        52
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9    10   4 1 #Down
            10    4  11 1
            11    5  12 1
            12    5  13 1 #Down
            13    6  14 1 #Down
            14    6  15 1
            15    6  16 1 #Up
            16    7  17 1 #Down
            17    8  18 1
            18    8  19 1
            19    9  20 1
            20   11  21 1
            21   13  22 1
            22   15  23 1 #Down
            23   16  24 1
            24   17  25 1
            25   18  26 1
            26   18  27 1 #Up
            27   19  28 1 #Down
            28   20  29 1
            29   20  30 1 #Up
            30   21  31 1
            31   24  32 1
            32   26  33 1 #Down
            33   27  34 1
            34   28  35 1
            35   29  36 1 #Up
            36   34  37 1
            37   34  38 2
            38   35  39 1
            39   35  40 2
            40   36  41 1
            41   39  42 2
            42   39  43 1
            43   42  44 1
            44   43  45 2
            45   44  46 2
            46    7  10 1
            47   10  18 1
            48   11  14 1
            49   12  15 1
            50   19  20 1
            51   26  29 1
            52   45  46 1


entry: C06092
name: --- - Veatchine
formula: C22H33NO2
kcf:
ATOM        25
            1   C1z C    -0.3621   -0.0483
            2   C1y C     0.2310    0.2966
            3   C1y C    -0.3621   -0.7379
            4   C1y C    -0.3690    0.6414
            5   C1x C    -0.9621    0.2966
            6   C1z C     0.8241   -0.0483
            7   C1x C     0.2345    0.9828
            8   C1z C    -0.9621   -1.0828
            9   C1x C     0.2345   -1.0828
            10  N1y N    -1.0828   -0.4483
            11  O2x O    -0.7207    1.2379
            12  C1x C    -1.5586   -0.0483
            13  C1x C     1.4241    0.2966
            14  C1y C     1.4172   -0.3862
            15  C1x C     0.8276   -0.7345
            16  C1x C     0.8276    1.3241
            17  C1x C    -1.6586   -1.2310
            18  C1x C    -1.5586   -0.7379
            19  C1a C    -0.9690   -1.7690
            20  C1x C    -1.7586    0.6448
            21  C1x C    -1.4069    1.2414
            22  C1y C     1.4241    0.9793
            23  C2y C     2.0138    0.6414
            24  O1a O     1.5931   -1.0483
            25  C2a C     2.6759    0.8207
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9    10   4 1 #Down
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    6  15 1
            15    7  16 1
            16    8  17 1 #Down
            17    8  18 1
            18    8  19 1 #Up
            19   10  20 1 #Down
            20   11  21 1
            21   13  22 1
            22   14  23 1
            23   14  24 1 #Down
            24   23  25 2
            25    9  15 1
            26   10  17 1
            27   12  18 1
            28   16  22 1
            29   20  21 1
            30   22  23 1


entry: C06093
name: --- - Gibberellin A12 aldehyde
formula: C20H28O3
kcf:
ATOM        23
            1   C1z C    -0.6872   -3.6020
            2   C1y C    -0.6803   -4.2883
            3   C1y C    -1.2803   -3.2538
            4   C1x C    -0.0872   -3.2572
            5   C1x C    -0.0941   -3.9400
            6   C1y C    -1.8734   -4.2883
            7   C4a C    -0.0389   -4.6607
            8   C1z C    -1.8734   -3.6020
            9   C1x C    -1.2768   -2.5710
            10  C1y C    -0.0872   -2.5710
            11  C2y C     0.5025   -2.9089
            12  C1z C    -2.4734   -4.6331
            13  O4a O    -0.0423   -5.4089
            14  C1x C    -2.4734   -3.2538
            15  C1a C    -1.8803   -2.9089
            16  C1x C    -0.6837   -2.2262
            17  C2a C     1.1645   -2.7296
            18  C1x C    -3.0699   -4.2883
            19  C6a C    -2.8217   -5.2296
            20  C1a C    -2.1355   -5.2296
            21  C1x C    -3.0699   -3.6020
            22  O6a O    -3.5113   -5.2262
            23  O6a O    -2.4803   -5.8262
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 2
            13    8  14 1
            14    8  15 1 #Down
            15    9  16 1
            16   11  17 2
            17   12  18 1
            18   12  19 1 #Down
            19   12  20 1 #Up
            20   14  21 1
            21   19  22 1
            22   19  23 2
            23    6   8 1
            24   10  11 1 #Up
            25   10  16 1
            26   18  21 1


entry: C06094
name: --- - Gibberellin A53
formula: C20H28O5
kcf:
ATOM        25
            1   C1z C    -0.4384   -8.7517
            2   C1y C    -0.4315   -9.4621
            3   C1y C    -1.0522   -8.3931
            4   C1x C     0.1823   -8.3966
            5   C1x C     0.1754   -9.1034
            6   C1y C    -1.6659   -9.4655
            7   C6a C     0.2306   -9.8483
            8   C1z C    -1.6659   -8.7517
            9   C1x C    -1.0487   -7.6828
            10  C1z C     0.1823   -7.6862
            11  C2y C     0.7927   -8.0345
            12  C1z C    -2.2866   -9.8241
            13  O6a O     0.9030   -9.4552
            14  O6a O     0.2272  -10.6241
            15  C1x C    -2.2866   -8.3931
            16  C1a C    -1.6728   -8.0345
            17  C1x C    -0.4349   -7.3310
            18  O1a O     0.7927   -7.3276
            19  C2a C     1.4754   -7.8517
            20  C1x C    -2.9039   -9.4655
            21  C6a C    -2.6487  -10.4345
            22  C1a C    -1.9349  -10.4345
            23  C1x C    -2.9039   -8.7517
            24  O6a O    -3.3556  -10.4310
            25  O6a O    -2.2935  -11.0517
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    7  14 2
            14    8  15 1
            15    8  16 1 #Down
            16    9  17 1
            17   10  18 1 #Down
            18   11  19 2
            19   12  20 1
            20   12  21 1 #Down
            21   12  22 1 #Up
            22   15  23 1
            23   21  24 1
            24   21  25 2
            25    6   8 1
            26   10  11 1 #Up
            27   10  17 1
            28   20  23 1


entry: C06095
name: --- - Gibberellin A44 diacid - Gibberellin A44 open lactone
formula: C20H28O6
kcf:
ATOM        26
            1   C1y C    -1.8000   -4.3458
            2   C1z C    -0.5665   -3.6284
            3   C1y C    -1.1803   -3.2698
            4   C1y C    -0.5630   -4.3388
            5   C1x C     0.0508   -3.2733
            6   C1x C     0.0439   -3.9802
            7   C1z C    -1.7975   -3.6284
            8   C1x C    -1.1803   -2.5595
            9   C6a C     0.0990   -4.7250
            10  C1z C     0.0508   -2.5629
            11  C2y C     0.6611   -2.9112
            12  C1x C    -2.4182   -3.2698
            13  C1b C    -1.8044   -2.9112
            14  C1x C    -0.5665   -2.2078
            15  C1z C    -2.4182   -4.7009
            16  O6a O     0.7714   -4.3319
            17  O6a O     0.0956   -5.5009
            18  O1a O     0.6611   -2.2043
            19  C2a C     1.3439   -2.7284
            20  C1x C    -3.0320   -3.6284
            21  O1a O    -2.4561   -2.5388
            22  C1x C    -3.0320   -4.3422
            23  C6a C    -2.7803   -5.3112
            24  C1a C    -2.0665   -5.3112
            25  O6a O    -3.4872   -5.3078
            26  O6a O    -2.4251   -5.9284
BOND        29
            1     2   3 1
            2     2   4 1
            3     2   5 1
            4     2   6 1 #Up
            5     3   7 1
            6     3   8 1
            7     4   1 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1 #Down
            13    8  14 1
            14    1  15 1
            15    9  16 1
            16    9  17 2
            17   10  18 1 #Down
            18   11  19 2
            19   12  20 1
            20   13  21 1
            21   15  22 1
            22   15  23 1 #Down
            23   15  24 1 #Up
            24   23  25 1
            25   23  26 2
            26    7   1 1
            27   10  11 1 #Up
            28   10  14 1
            29   20  22 1


entry: C06096
name: --- - Gibberellin A29
formula: C19H24O6
kcf:
ATOM        25
            1   C1z C    -0.5621    0.1138
            2   C1y C    -0.5586   -0.5448
            3   C1y C     0.0000    0.4448
            4   O7x O    -0.6069    0.8690
            5   C1x C    -1.1414    0.4483
            6   C1y C     0.5724   -0.5414
            7   C1z C    -1.1414   -0.8724
            8   C1z C     0.5690    0.1172
            9   C1x C     0.0000    1.1000
            10  C7x C    -1.8483   -1.0690
            11  C1y C    -1.7069    0.1138
            12  C6a C     1.1862   -0.9000
            13  C1x C    -1.7069   -0.5414
            14  C1a C    -1.1448   -1.5655
            15  C1x C     1.1414    0.4448
            16  C1x C     1.1414   -0.2103
            17  C1x C     0.5690    1.4276
            18  O7x O    -2.3276   -1.4000
            19  O1a O    -2.3069    0.4655
            20  O6a O     1.8035   -0.5345
            21  O6a O     1.1828   -1.6103
            22  C1z C     1.1414    1.0966
            23  C2y C     1.7035    0.7793
            24  O1a O     1.7035    1.4310
            25  C2a C     2.3310    0.9414
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1 #Up
            12    7  13 1
            13    7  14 1 #Up
            14    8  15 1
            15    8  16 1
            16    9  17 1
            17   10  18 2
            18   11  19 1 #Up
            19   12  20 1
            20   12  21 2
            21   15  22 1
            22   16  23 1
            23   22  24 1 #Down
            24   23  25 2
            25    6   8 1
            26    7  10 1 #Down
            27   11  13 1
            28   17  22 1
            29   22  23 1


entry: C06098
name: --- - Zeaxanthin
formula: C40H56O2
kcf:
ATOM        42
            1   C2y C    52.6683  -22.0186
            2   C1z C    53.8791  -22.7092
            3   C2y C    52.6599  -20.6203
            4   C2b C    51.4406  -22.7092
            5   C1x C    55.0897  -22.0186
            6   C1x C    53.8705  -19.9210
            7   C1a C    51.4320  -19.9124
            8   C2b C    50.2384  -22.0100
            9   C1y C    55.0813  -20.6203
            10  C2c C    49.0192  -22.7092
            11  O1a O    56.2919  -19.8954
            12  C2b C    47.8083  -22.0016
            13  C1a C    49.0105  -24.1159
            14  C2b C    46.5804  -22.7006
            15  C2b C    45.3698  -22.0016
            16  C2c C    44.1506  -22.6922
            17  C2b C    42.9397  -21.9929
            18  C1a C    44.1419  -24.0989
            19  C2b C    41.7204  -22.6835
            20  C2b C    40.5098  -21.9844
            21  C2b C    39.2989  -22.6835
            22  C2c C    38.0883  -21.9929
            23  C2b C    36.8691  -22.6922
            24  C1a C    38.0797  -20.5862
            25  C2b C    35.6582  -22.0016
            26  C2b C    34.4477  -22.7006
            27  C2c C    33.2367  -22.0016
            28  C2b C    32.0259  -22.7092
            29  C1a C    33.2281  -20.5946
            30  C2b C    30.8153  -22.0100
            31  C2y C    29.6044  -22.7092
            32  C1z C    28.3852  -22.0100
            33  C2y C    29.6044  -24.1246
            34  C1x C    27.1659  -22.7176
            35  C1x C    28.3852  -24.8322
            36  C1a C    30.8153  -24.8238
            37  C1y C    27.1659  -24.1246
            38  O1a O    25.9382  -24.8238
            39  C1a C    29.3751  -21.0201
            40  C1a C    27.5305  -20.8989
            41  C1a C    53.1791  -23.9216
            42  C1a C    54.8690  -23.6991
BOND        43
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     8  10 1
            10    9  11 1 #Up
            11   10  12 2
            12   10  13 1
            13   12  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 2
            17   16  18 1
            18   17  19 1
            19   19  20 2
            20   20  21 1
            21   21  22 2
            22   22  23 1
            23   22  24 1
            24   23  25 2
            25   25  26 1
            26   26  27 2
            27   27  28 1
            28   27  29 1
            29   28  30 2
            30   30  31 1
            31   31  32 1
            32   31  33 2
            33   32  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   37  38 1 #Up
            38    6   9 1
            39   35  37 1
            40   32  39 1
            41   32  40 1
            42    2  41 1
            43    2  42 1


entry: C06099
name: --- - (+)-Limonene - (+)-(R)-Limonene - (+)-(4R)-Limonene
formula: C10H16
kcf:
ATOM        10
            1   C1x C     3.2125  -11.3292
            2   C1x C     3.2125  -12.1583
            3   C1y C     3.9329  -12.5750
            4   C1x C     4.6490  -12.1583
            5   C2x C     4.6490  -11.3292
            6   C2y C     3.9329  -10.9167
            7   C1a C     3.9339  -10.0875
            8   C2c C     3.9339  -13.4042
            9   C2a C     3.2158  -13.8176
            10  C1a C     4.6531  -13.8158
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 #Down
            7     2   3 1
            8     8   9 2
            9     3   4 1
            10    8  10 1


entry: C06101
name: --- - Hexan-1-ol-6-oate
formula: C6H10O3
kcf:
ATOM        9
            1   O7x O     0.0034    0.7034
            2   C1y C     0.7448    0.3379
            3   C7x C    -0.7379    0.3552
            4   C1x C     0.9241   -0.4690
            5   O1a O     1.3966    0.8448
            6   C1x C    -0.9310   -0.4483
            7   O7x O    -1.3793    0.8793
            8   C1x C     0.4034   -1.1035
            9   C1x C    -0.4241   -1.1000
BOND        9
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     6   9 1
            9     8   9 1


entry: C06102
name: --- - Adipate semialdehyde - Hexan-1-one-6-carboxylate - 6-Oxohexanoate
formula: C6H10O3
kcf:
ATOM        9
            1   C1b C     0.0793    0.2276
            2   C1b C     0.7931   -0.1793
            3   C1b C    -0.6345   -0.1828
            4   C6a C     1.5035    0.2310
            5   C1b C    -1.3448    0.2241
            6   O6a O     2.2172   -0.1759
            7   O6a O     1.5035    1.0586
            8   C4a C    -2.0586   -0.1897
            9   O4a O    -2.0552   -1.0138
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 2


entry: C06103
name: --- - 6-Hydroxyhexanoic acid - 6-Hydroxyhexanoate
formula: C6H12O3
kcf:
ATOM        9
            1   C1b C     0.1586    0.0897
            2   C1b C     0.8724   -0.3172
            3   C1b C    -0.5552   -0.3207
            4   C6a C     1.5828    0.0966
            5   C1b C    -1.2655    0.0862
            6   O6a O     2.2966   -0.3138
            7   O6a O     1.5828    0.9207
            8   C1b C    -1.9793   -0.3241
            9   O1a O    -2.6931    0.0828
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: C06104
name: --- - Adipate - Hexanedioate - Hexan-1,6-dicarboxylate
formula: C6H10O4
kcf:
ATOM        10
            1   C6a C    -1.7828   -0.2103
            2   C1b C    -1.0690    0.2034
            3   O6a O    -2.4931    0.1966
            4   O6a O    -1.7793   -1.0345
            5   C1b C    -0.3552   -0.2069
            6   C1b C     0.3552    0.2069
            7   C1b C     1.0690   -0.2034
            8   C6a C     1.7828    0.2103
            9   O6a O     2.4931   -0.1966
            10  O6a O     1.7793    1.0345
BOND        9
            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     8   9 1
            9     8  10 2


entry: C06105
name: --- - Cyclohexan-1,2-dione
formula: C6H8O2
kcf:
ATOM        8
            1   C5x C     0.5345    0.1034
            2   C5x C    -0.1759    0.5172
            3   C1x C     0.5345   -0.7207
            4   O5x O     1.2483    0.5138
            5   C1x C    -0.8931    0.1034
            6   O5x O    -0.1759    1.3414
            7   C1x C    -0.1759   -1.1345
            8   C1x C    -0.8931   -0.7207
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     5   8 1
            8     7   8 1


entry: C06108
name: --- - Fluoroacetate - Fluoroacetic acid - Cymonic acid - Gifblaar poison - HFA - UN 2642
formula: C2H3FO2
kcf:
ATOM        5
            1   C6a C    -0.2103   -0.0034
            2   C1b C     0.3172   -0.3000
            3   O6a O    -0.7241   -0.3034
            4   O6a O    -0.2138    0.5966
            5   X   F     0.8310    0.0069
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1


entry: C06111
name: --- - Nerolidyl diphosphate - NPP
formula: C15H28O7P2
kcf:
ATOM        24
            1   C1d C     0.7655   -0.0655
            2   O2b O     1.4793    0.3483
            3   C1b C     0.0517    0.3483
            4   C2b C     1.1759   -0.7828
            5   C1a C     0.3448   -0.7828
            6   P1b P     2.3069    0.3483
            7   C1b C    -0.6655   -0.0655
            8   C2a C     1.8931   -1.1966
            9   O2c O     3.1379    0.3483
            10  O1c O     2.3034   -0.4793
            11  O3b O     2.3034    1.1793
            12  C2b C    -1.3828    0.3483
            13  P1b P     3.9655    0.3483
            14  C2c C    -2.1000   -0.0655
            15  O1c O     4.7966    0.3483
            16  O1c O     3.9621   -0.4793
            17  O3b O     3.9621    1.1793
            18  C1b C    -2.8172    0.3483
            19  C1a C    -2.1000   -0.8966
            20  C1b C    -3.5345   -0.0655
            21  C2b C    -4.2483    0.3483
            22  C2c C    -4.9621   -0.0655
            23  C1a C    -5.6793    0.3483
            24  C1a C    -4.9621   -0.8966
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     6   9 1
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    9  13 1
            13   12  14 2
            14   13  15 1
            15   13  16 1
            16   13  17 2
            17   14  18 1
            18   14  19 1
            19   18  20 1
            20   20  21 1
            21   21  22 2
            22   22  23 1
            23   22  24 1


entry: C06112
name: --- - L-Glutamyl-tRNA(Gln) - Glu-tRNA(Gln) - Glutamyl-tRNA(Gln)
formula: C20H28N6O13PR(C5H8O6PR)n
kcf:
ATOM        54
            1   C1c C     5.9976  -25.2279
            2   C1b C     6.6976  -24.7934
            3   C7a C     5.2700  -24.8382
            4   N1a N     6.0217  -26.0520
            5   C1b C     7.4252  -25.1796
            6   O7a O     4.5872  -25.3072
            7   O7a O     5.2803  -24.0141
            8   C6a C     8.1252  -24.7451
            9   O6a O     8.8527  -25.1348
            10  O6a O     8.0976  -23.9210
            11  N4y N     5.7997  -22.0301
            12  C8y C     6.4301  -22.4639
            13  C8x C     6.0859  -21.2066
            14  C8y C     7.1611  -21.9301
            15  N5x N     6.5094  -23.3010
            16  N5x N     6.9405  -21.2101
            17  C8y C     7.9018  -22.2535
            18  C8x C     7.2914  -23.6493
            19  N5x N     7.9983  -23.1321
            20  N1a N     8.5527  -21.7639
            21  C1y C     1.3069  -19.7413
            22  C1y C     1.0552  -18.9867
            23  C1y C     2.1130  -19.7413
            24  O2b O     0.7379  -20.7750
            25  O2x O     1.6966  -18.5178
            26  C1b C     0.6690  -18.1806
            27  C1y C     2.3434  -18.9971
            28  O1a O     2.5889  -20.3826
            29  P1b P     0.7379  -21.5742
            30  O2b O    -0.1234  -18.1806
            31  R   R     3.1047  -18.7599
            32  O2b O     2.3262  -21.5811
            33  O1c O     0.7379  -22.3633
            34  O3b O    -0.0510  -21.5742
            35  P1b P    -1.4427  -18.1806
            36  C1b C     3.2185  -21.5811
            37  O2b O    -1.4427  -17.3883
            38  O1c O    -1.4427  -18.9764
            39  O3b O    -2.2350  -18.1806
            40  C1y C     3.7634  -22.3770
            41  C1y C    -1.4427  -16.5958
            42  C1y C     4.0074  -23.1315
            43  O2x O     4.4005  -21.9115
            44  C1y C    -1.6909  -15.8379
            45  C1y C    -0.6331  -16.5958
            46  C1y C     4.8206  -23.1315
            47  O1a O     3.5676  -23.8227
            48  C1y C     5.0523  -22.3874
            49  O2x O    -1.0538  -15.3818
            50  C1b C    -2.0661  -15.0818
            51  C1y C    -0.3986  -15.8483
            52  O1a O    -0.1613  -17.2331
            53  O1a O    -2.8551  -15.0818
            54  R   R     0.3628  -15.6103
BOND        58
            1    12  15 1
            2    13  16 2
            3    14  17 1
            4    15  18 2
            5    17  19 2
            6    17  20 1
            7    14  16 1
            8    18  19 1
            9     1   2 1
            10    1   3 1
            11    1   4 1 #Down
            12    2   5 1
            13    3   6 2
            14    3   7 1
            15    5   8 1
            16    8   9 1
            17    8  10 2
            18   11  12 1
            19   11  13 1
            20   12  14 2
            21   21  22 1
            22   21  23 1
            23   21  24 1 #Down
            24   22  25 1
            25   22  26 1 #Up
            26   23  27 1
            27   23  28 1 #Down
            28   24  29 1
            29   26  30 1
            30   27  31 1 #Up
            31   29  32 1
            32   29  33 1
            33   29  34 2
            34   30  35 1
            35   32  36 1
            36   35  37 1
            37   35  38 1
            38   35  39 2
            39   40  36 1 #Up
            40   41  37 1 #Down
            41   40  42 1
            42   40  43 1
            43   41  44 1
            44   41  45 1
            45   42  46 1
            46   42  47 1 #Down
            47   43  48 1
            48   44  49 1
            49   44  50 1 #Up
            50   45  51 1
            51   45  52 1 #Down
            52   46   7 1 #Down
            53   48  11 1 #Up
            54   50  53 1
            55   51  54 1 #Up
            56   25  27 1
            57   46  48 1
            58   49  51 1


entry: C06113
name: --- - L-Aspartyl-tRNA(Asn) - Asp-tRNA(Asn) - Aspartyl-tRNA(Asn)
formula: C14H22NO13PR2(C5H8O6PR)n
kcf:
ATOM        44
            1   C1y C     0.1172    0.4690
            2   C1y C    -0.1276    1.2310
            3   C1y C     0.9310    0.4690
            4   O2b O    -0.4414   -0.5586
            5   O2x O     0.5069    1.6897
            6   C1b C    -0.5103    2.0345
            7   C1y C     1.1655    1.2207
            8   O1a O     1.5000   -0.2034
            9   P1b P    -0.4414   -1.3552
            10  O2b O    -1.3069    2.0345
            11  R   R     1.9276    1.4621
            12  O2b O     1.1414   -1.3655
            13  O1c O    -0.4414   -2.1414
            14  O3b O    -1.2310   -1.3552
            15  P1b P    -2.6276    2.0345
            16  C1b C     2.0379   -1.3655
            17  O2b O    -2.6276    2.8310
            18  O1c O    -2.6276    1.2414
            19  O3b O    -3.4207    2.0345
            20  C1y C     2.5759   -2.1586
            21  C1y C    -2.6276    3.6207
            22  C1y C     2.8276   -2.9172
            23  O2x O     3.2172   -1.6965
            24  C1y C    -2.8690    4.3793
            25  C1y C    -1.8172    3.6207
            26  C1y C     3.6379   -2.9172
            27  O7a O     2.2897   -3.7759
            28  C1y C     3.8690   -2.1724
            29  O2x O    -2.2345    4.8448
            30  C1b C    -3.2448    5.1483
            31  C1y C    -1.5793    4.3655
            32  O1a O    -1.3414    2.9793
            33  O1a O     4.2621   -3.6345
            34  C7a C     1.6035   -3.3759
            35  R   R     4.6310   -1.9310
            36  O1a O    -4.0448    5.1483
            37  R   R    -0.8207    4.6069
            38  C1c C     0.9172   -3.7759
            39  O7a O     1.6000   -2.5862
            40  C1b C     0.2345   -3.3759
            41  N1a N     0.9138   -4.5690
            42  C6a C    -0.4483   -3.7759
            43  O6a O    -1.1621   -3.3724
            44  O6a O    -0.4448   -4.5931
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 2
            39   38  40 1
            40   38  41 1 #Up
            41   40  42 1
            42   42  43 1
            43   42  44 2
            44    5   7 1
            45   26  28 1
            46   29  31 1


entry: C06114
name: --- - gamma-Glutamyl-beta-aminopropiononitrile - gamma-Glutamyl-3-aminopropiononitrile
formula: C8H13N3O3
kcf:
ATOM        14
            1   C5a C    -0.3207   -0.1379
            2   C1b C     0.3310    0.2379
            3   N1b N    -0.9690    0.2345
            4   O5a O    -0.3241   -0.8897
            5   C1b C     0.9759   -0.1310
            6   C1b C    -1.6241   -0.1379
            7   C1c C     1.6276    0.2414
            8   C1b C    -2.2793    0.2379
            9   C6a C     2.2759   -0.1276
            10  N1a N     1.6207    0.9966
            11  C3b C    -2.9310   -0.1310
            12  O6a O     2.9276    0.2483
            13  O6a O     2.2724   -0.8828
            14  N3a N    -3.5862    0.2414
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 1 #Down
            10    8  11 1
            11    9  12 1
            12    9  13 2
            13   11  14 3


entry: C06115
name: --- - L-Arabinofuranose
formula: C5H10O5
kcf:
ATOM        10
            1   C1y C    -0.4069    0.3621
            2   C1y C    -0.1759   -0.3517
            3   O2x O     0.2000    0.8034
            4   C1b C    -1.1345    0.5621
            5   C1y C     0.5759   -0.3517
            6   O1a O    -0.3759   -1.0724
            7   C1y C     0.8069    0.3621
            8   O1a O    -1.7828    0.1897
            9   O1a O     0.7621   -1.0724
            10  O1a O     1.5241    0.5621
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 1 #Down
            9     7  10 1 #Either
            10    5   7 1


entry: C06118
name: --- - 4-(4-Deoxy-alpha-D-gluc-4-enuronosyl)-D-galacturonate
formula: C12H16O12
kcf:
ATOM        24
            1   C1y C    27.4831  -25.6542
            2   C1y C    27.4831  -24.2502
            3   O2a O    26.2649  -26.3531
            4   C1y C    28.7014  -26.3596
            5   O2x O    28.7014  -23.5513
            6   C6a C    26.2649  -23.5513
            7   C1y C    25.0723  -27.0584
            8   C1y C    29.9131  -25.6542
            9   O1a O    28.6820  -27.7636
            10  C1y C    29.9131  -24.2502
            11  O6a O    26.2586  -22.1536
            12  O6a O    25.0595  -24.2437
            13  O2x O    23.8606  -26.3596
            14  C1y C    25.0723  -28.4560
            15  O1a O    31.1185  -26.3596
            16  O1a O    31.1185  -23.5449
            17  C2y C    22.6423  -27.0584
            18  C1y C    23.8606  -29.1615
            19  O1a O    26.2649  -29.1615
            20  C2x C    22.6423  -28.4560
            21  C6a C    21.4243  -26.3596
            22  O1a O    23.8414  -30.5655
            23  O6a O    21.4178  -24.9554
            24  O6a O    20.2123  -27.0455
BOND        25
            1     1   2 1
            2     1   3 1 #Up
            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    6  12 2
            12    7  13 1
            13    7  14 1
            14    8  15 1 #Down
            15   10  16 1 #Up
            16   13  17 1
            17   14  18 1
            18   14  19 1 #Down
            19   17  20 2
            20   17  21 1
            21   18  22 1 #Up
            22   21  23 1
            23   21  24 2
            24    8  10 1
            25   18  20 1


entry: C06121
name: --- - 3-Ketosphingosine
formula: C18H35NO2
kcf:
ATOM        21
            1   C2b C     3.3828    0.2483
            2   C2b C     2.7379    0.6207
            3   C5a C     3.3828   -0.5000
            4   C1b C     2.0931    0.2483
            5   C1c C     2.7345   -0.8690
            6   O5a O     4.0310   -0.8793
            7   C1b C     1.4483    0.6207
            8   C1b C     2.7310   -1.6172
            9   N1a N     2.0897   -0.4828
            10  C1b C     0.8000    0.2483
            11  O1a O     2.0828   -1.9828
            12  C1b C     0.1552    0.6207
            13  C1b C    -0.4897    0.2483
            14  C1b C    -1.1379    0.6207
            15  C1b C    -1.7828    0.2483
            16  C1b C    -2.4276    0.6207
            17  C1b C    -3.0759    0.2483
            18  C1b C    -3.7207    0.6207
            19  C1b C    -4.3655    0.2483
            20  C1b C    -5.0103    0.6207
            21  C1a C    -5.6586    0.2483
BOND        20
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 1
            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: C06123
name: --- - Hexadecenal
formula: C16H30O
kcf:
ATOM        17
            1   C1b C     0.0759   -0.0448
            2   C1b C    -0.5690    0.3310
            3   C1b C     0.7207    0.3310
            4   C1b C    -1.2172   -0.0448
            5   C1b C     1.3690   -0.0448
            6   C1b C    -1.8621    0.3310
            7   C1b C     2.0138    0.3310
            8   C1b C    -2.5069   -0.0448
            9   C1b C     2.6586   -0.0448
            10  C1b C    -3.1517    0.3310
            11  C2b C     3.3034    0.3310
            12  C1b C    -3.8000   -0.0448
            13  C2b C     3.9517   -0.0448
            14  C1b C    -4.4448    0.3310
            15  C4a C     3.9517   -0.7931
            16  C1a C    -5.0897   -0.0448
            17  O4a O     4.6000   -1.1690
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 2
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 2


entry: C06124
name: --- - Sphingosine 1-phosphate - Sphing-4-enine 1-phosphate
formula: C18H38NO5P
kcf:
ATOM        25
            1   C1c C     2.8759   -0.5517
            2   C1c C     2.2241   -0.1862
            3   C1b C     2.8759   -1.2966
            4   N1a N     3.5172   -0.1690
            5   C2b C     2.2241    0.5655
            6   O1a O     1.5759   -0.5621
            7   O2b O     3.5276   -1.6655
            8   C2b C     1.5759    0.9379
            9   P1b P     4.2759   -1.6655
            10  C1b C     0.9310    0.5655
            11  O1c O     4.2828   -0.9138
            12  O1c O     5.0276   -1.6655
            13  O3b O     4.2828   -2.4138
            14  C1b C     0.2862    0.9379
            15  C1b C    -0.3586    0.5655
            16  C1b C    -1.0069    0.9379
            17  C1b C    -1.6517    0.5655
            18  C1b C    -2.2966    0.9379
            19  C1b C    -2.9448    0.5655
            20  C1b C    -3.5897    0.9379
            21  C1b C    -4.2345    0.5655
            22  C1b C    -4.8793    0.9379
            23  C1b C    -5.5276    0.5655
            24  C1b C    -6.1724    0.9379
            25  C1a C    -6.8172    0.5655
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     5   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 1
            12    9  13 2
            13   10  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
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1


entry: C06125
name: --- - Sulfatide - Galactosylceramidesulfate - Cerebroside 3-sulfate
formula: C25H46NO11SR
kcf:
ATOM        39
            1   C1y C    -1.1388   -3.0908
            2   C1y C    -1.1388   -3.9198
            3   O2x O    -1.8635   -2.6763
            4   O2a O    -0.4217   -2.6763
            5   C1y C    -1.8635   -4.3385
            6   O1a O    -0.4217   -4.3385
            7   C1y C    -2.5848   -3.0908
            8   C1b C     0.2961   -2.2617
            9   C1y C    -2.5848   -3.9198
            10  O2a O    -1.8635   -5.1641
            11  C1b C    -3.2949   -2.6763
            12  C1c C     1.0132   -2.6763
            13  O1a O    -3.2949   -4.3385
            14  S4a S    -1.8635   -5.9897
            15  O1a O    -3.9258   -3.2138
            16  C1c C     1.7310   -2.2617
            17  N1b N     1.0132   -3.5018
            18  O3c O    -2.6967   -5.9897
            19  O1d O    -1.8635   -6.8186
            20  O3c O    -1.0345   -5.9897
            21  C2b C     2.4482   -2.6763
            22  O1a O     1.7310   -1.4286
            23  C5a C     1.7310   -3.9164
            24  C2b C     3.1617   -2.2617
            25  O5a O     2.4482   -3.5018
            26  R   R     1.7310   -4.7454
            27  C1b C     3.8831   -2.6763
            28  C1b C     4.6009   -2.2617
            29  C1b C     5.3180   -2.6763
            30  C1b C     6.0392   -2.2617
            31  C1b C     6.7529   -2.6763
            32  C1b C     7.4741   -2.2617
            33  C1b C     8.1878   -2.6763
            34  C1b C     8.9091   -2.2617
            35  C1b C     9.6262   -2.6763
            36  C1b C    10.3440   -2.2617
            37  C1b C    11.0611   -2.6763
            38  C1b C    11.7747   -2.2617
            39  C1a C    12.4960   -2.6763
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Up
            11    8  12 1
            12    9  13 1 #Up
            13   10  14 1
            14   11  15 1
            15   12  16 1
            16   12  17 1
            17   14  18 2
            18   14  19 1
            19   14  20 2
            20   16  21 1
            21   16  22 1
            22   17  23 1
            23   21  24 2
            24   23  25 2
            25   23  26 1
            26   24  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
            38   38  39 1
            39    7   9 1


entry: C06126
name: --- - Digalactosylceramide - Gal-alpha1->4Gal-beta1->1'Cer
formula: C31H56NO13R
kcf:
ATOM        46
            1   C1y C    -2.0828   -0.9172
            2   C1y C    -2.0828   -0.2690
            3   O2a O    -2.6448   -1.2379
            4   C1y C    -1.5241   -1.2414
            5   O2x O    -1.5241    0.0552
            6   C1b C    -2.6448    0.0552
            7   C1y C    -3.2000   -1.5621
            8   C1y C    -0.9621   -0.9172
            9   O1a O    -1.5310   -1.8862
            10  C1y C    -0.9621   -0.2690
            11  O1a O    -2.6483    0.7000
            12  O2x O    -3.7586   -1.2414
            13  C1y C    -3.2000   -2.2103
            14  O1a O    -0.4103   -1.2414
            15  O2a O    -0.4103    0.0586
            16  C1y C    -4.3172   -1.5621
            17  C1y C    -3.7586   -2.5345
            18  O1a O    -2.6448   -2.5345
            19  C1b C     0.1483   -0.2655
            20  C1y C    -4.3172   -2.2103
            21  C1b C    -4.8793   -1.2414
            22  O1a O    -3.7655   -3.1793
            23  C1c C     0.7069    0.0586
            24  O1a O    -4.8793   -2.5310
            25  O1a O    -4.8828   -0.5931
            26  C1c C     0.7000    0.7034
            27  N1b N     1.2655   -0.2621
            28  C2b C     0.1448    1.0276
            29  O1a O     1.2586    1.0310
            30  C5a C     1.8241    0.0621
            31  C2b C     0.1483    1.6759
            32  O5a O     1.8276    0.7069
            33  R   R     2.3793   -0.2621
            34  C1b C     0.7069    1.9966
            35  C1b C     1.2621    1.6759
            36  C1b C     1.8207    1.9966
            37  C1b C     2.3759    1.6759
            38  C1b C     2.9345    1.9966
            39  C1b C     3.4897    1.6759
            40  C1b C     4.0483    1.9966
            41  C1b C     4.6034    1.6759
            42  C1b C     5.1621    1.9966
            43  C1b C     5.7172    1.6759
            44  C1b C     6.2759    1.9966
            45  C1b C     6.8345    1.6793
            46  C1a C     7.3931    2.0000
BOND        47
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Either
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Up
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   15  19 1
            19   16  20 1
            20   16  21 1 #Up
            21   17  22 1 #Up
            22   19  23 1
            23   20  24 1 #Up
            24   21  25 1
            25   23  26 1
            26   23  27 1
            27   26  28 1
            28   26  29 1
            29   27  30 1
            30   28  31 2
            31   30  32 2
            32   30  33 1
            33   31  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
            38   38  39 1
            39   39  40 1
            40   40  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   44  45 1
            45   45  46 1
            46    8  10 1
            47   17  20 1


entry: C06127
name: --- - Digalactosylceramidesulfate
formula: C31H56NO16SR
kcf:
ATOM        50
            1   C1y C    -1.7828   -0.5966
            2   C1y C    -1.7828    0.0483
            3   O2a O    -2.3414   -0.9172
            4   C1y C    -1.2207   -0.9207
            5   O2x O    -1.2207    0.3724
            6   C1b C    -2.3414    0.3724
            7   C1y C    -2.8966   -1.2448
            8   C1y C    -0.6621   -0.5966
            9   O1a O    -1.2276   -1.5690
            10  C1y C    -0.6621    0.0483
            11  O1a O    -2.3448    1.0207
            12  C1y C    -2.8966   -1.8897
            13  O2x O    -3.4552   -0.9207
            14  O1a O    -0.1069   -0.9207
            15  O2a O    -0.1069    0.3759
            16  C1y C    -3.4552   -2.2138
            17  O1a O    -2.3414   -2.2138
            18  C1y C    -4.0172   -1.2448
            19  C1b C     0.4483    0.0517
            20  C1y C    -4.0172   -1.8897
            21  O2a O    -3.4621   -2.8621
            22  C1b C    -4.5793   -0.9207
            23  C1c C     1.0069    0.3759
            24  O1a O    -4.5793   -2.2103
            25  S4a S    -3.4655   -3.5069
            26  O1a O    -4.5828   -0.2724
            27  C1c C     1.0035    1.0241
            28  N1b N     1.5690    0.0552
            29  O1d O    -2.8207   -3.5069
            30  O3c O    -4.1138   -3.5069
            31  O3c O    -3.4724   -4.1552
            32  C2b C     0.4448    1.3483
            33  O1a O     1.5586    1.3517
            34  C5a C     2.1241    0.3793
            35  C2b C     0.4483    1.9931
            36  O5a O     2.1276    1.0276
            37  R   R     2.6828    0.0552
            38  C1b C     1.0069    2.3172
            39  C1b C     1.5655    1.9931
            40  C1b C     2.1207    2.3172
            41  C1b C     2.6793    1.9931
            42  C1b C     3.2345    2.3172
            43  C1b C     3.7931    1.9931
            44  C1b C     4.3483    2.3172
            45  C1b C     4.9069    1.9931
            46  C1b C     5.4621    2.3172
            47  C1b C     6.0207    1.9931
            48  C1b C     6.5759    2.3172
            49  C1b C     7.1379    1.9966
            50  C1a C     7.6931    2.3207
BOND        51
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Either
            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   12  17 1 #Down
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   16  21 1 #Up
            21   18  22 1 #Up
            22   19  23 1
            23   20  24 1 #Up
            24   21  25 1
            25   22  26 1
            26   23  27 1
            27   23  28 1
            28   25  29 1
            29   25  30 2
            30   25  31 2
            31   27  32 1
            32   27  33 1
            33   28  34 1
            34   32  35 2
            35   34  36 2
            36   34  37 1
            37   35  38 1
            38   38  39 1
            39   39  40 1
            40   40  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   44  45 1
            45   45  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50    8  10 1
            51   18  20 1


entry: C06128
name: --- - GM4 - N-Acetylneuraminyl-galactosylceramide - Neu5Ac-alpha2->3Gal-beta1->1'Cer
formula: C36H63N2O16R
kcf:
ATOM        55
            1   O2a O    21.9333  -20.8600
            2   C1b C    23.1467  -21.5600
            3   C1c C    24.3133  -20.8133
            4   C1c C    25.5267  -21.5133
            5   N1b N    24.3133  -19.4600
            6   C2b C    26.7400  -20.8133
            7   O1a O    25.5733  -22.9600
            8   C5a C    25.4800  -18.7133
            9   C2b C    27.9533  -21.5133
            10  O5a O    25.4800  -17.3600
            11  R   R    26.6933  -19.4133
            12  C1b C    29.1667  -20.7667
            13  C1b C    30.3800  -21.4667
            14  C1b C    31.5933  -20.7667
            15  C1b C    32.8067  -21.4200
            16  C1b C    34.0200  -20.7200
            17  C1b C    35.2333  -21.4200
            18  C1b C    36.4467  -20.7200
            19  C1b C    37.6600  -21.3733
            20  C1b C    38.8733  -20.6733
            21  C1b C    40.0867  -21.3733
            22  C1b C    41.3000  -20.6733
            23  C1b C    42.5133  -21.3267
            24  C1a C    43.7267  -20.6267
            25  O2a O    19.4600  -24.9667
            26  C1y C    19.5067  -23.5667
            27  C1y C    20.7200  -22.9133
            28  C1y C    18.2933  -22.8667
            29  C1y C    20.7200  -21.5600
            30  O1a O    21.7000  -23.4267
            31  C1y C    18.2933  -21.4667
            32  O1a O    17.0800  -23.6133
            33  O2x O    19.5533  -20.8133
            34  C1b C    17.1267  -20.7667
            35  O1a O    15.9600  -21.4667
            36  C1z C    17.7800  -25.9000
            37  O2x O    16.6133  -25.2000
            38  C1x C    17.7800  -27.3000
            39  C6a C    18.9933  -26.5067
            40  C1y C    15.4000  -25.9000
            41  C1y C    16.6133  -28.0000
            42  O6a O    20.1600  -25.8067
            43  O6a O    18.9933  -27.9533
            44  C1y C    15.4000  -27.3000
            45  O1a O    16.6133  -29.3533
            46  C1c C    14.1867  -25.1533
            47  C1c C    14.1867  -23.7533
            48  C1b C    12.9267  -23.0067
            49  O1a O    12.9267  -21.5600
            50  O1a O    12.9267  -25.9000
            51  O1a O    15.4000  -23.0067
            52  N1b N    14.1867  -28.0000
            53  C5a C    14.1867  -29.4467
            54  C1a C    12.9267  -30.1467
            55  O5a O    15.4000  -30.1467
BOND        56
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 1 #Down
            5     4   6 1
            6     4   7 1 #Up
            7     5   8 1
            8     6   9 2
            9     8  10 2
            10    8  11 1
            11    9  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
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   26  25 1 #Up
            25   26  27 1
            26   26  28 1
            27   27  29 1
            28   27  30 1 #Down
            29   28  31 1
            30   28  32 1 #Up
            31   29   1 1 #Up
            32   29  33 1
            33   31  34 1 #Up
            34   34  35 1
            35   31  33 1
            36   36  37 1
            37   36  25 1 #Down
            38   36  38 1
            39   36  39 1 #Up
            40   37  40 1
            41   38  41 1
            42   39  42 1
            43   39  43 2
            44   40  44 1
            45   41  45 1 #Down
            46   41  44 1
            47   40  46 1
            48   46  47 1
            49   47  48 1
            50   48  49 1
            51   46  50 1 #Down
            52   47  51 1 #Up
            53   44  52 1 #Up
            54   52  53 1
            55   53  54 1
            56   53  55 2


entry: C06130
name: --- - Gal-alpha1->3(Fuc-alpha1->2)Gal-beta1->3GlcNAc-beta1->3LacCer
formula: C57H99N2O32R
kcf:
ATOM        92
            1   C1y C    12.3667  -15.8667
            2   C1y C    12.3667  -14.4667
            3   C1y C    13.5800  -16.5667
            4   O2x O    13.5800  -13.7667
            5   C1b C    11.1533  -13.7667
            6   C1y C    14.7467  -15.8667
            7   O2a O    13.5333  -17.9200
            8   C1y C    14.7467  -14.4667
            9   O1a O    11.1533  -12.4133
            10  N1b N    15.9600  -16.5667
            11  O2a O    15.9600  -13.7667
            12  C5a C    15.9600  -17.9200
            13  C1y C    15.9600  -12.4133
            14  C1a C    14.7467  -18.6200
            15  O5a O    17.1267  -18.6200
            16  C1y C    17.1267  -11.7133
            17  C1y C    14.7467  -11.7133
            18  C1y C    17.1267  -10.3133
            19  O1a O    18.3400  -12.4133
            20  C1y C    14.7467  -10.3133
            21  O1a O    13.5333  -12.3667
            22  O2a O    18.3400   -9.6133
            23  O2x O    15.9600   -9.6133
            24  C1b C    13.5333   -9.6133
            25  C1y C    19.5533   -8.9133
            26  O1a O    13.5333   -8.2600
            27  C1y C    19.5533   -7.5600
            28  C1y C    20.7200   -9.6133
            29  O2x O    20.7200   -6.8600
            30  C1b C    18.3400   -6.8600
            31  C1y C    21.9333   -8.9133
            32  O1a O    20.7200  -11.0133
            33  C1y C    21.9333   -7.5600
            34  O1a O    18.3400   -5.4600
            35  O1a O    23.1000   -9.6133
            36  O2a O    23.1000   -6.8600
            37  C1b C    24.3133   -7.5133
            38  C1c C    25.4800   -6.8600
            39  C1c C    25.4800   -5.4600
            40  N1b N    26.6933   -7.5133
            41  C2b C    24.3133   -4.7600
            42  O1a O    26.6933   -4.7600
            43  C5a C    27.9067   -6.8600
            44  C2b C    24.3133   -3.4067
            45  O5a O    27.9067   -5.4600
            46  R   R    29.0733   -7.5133
            47  C1b C    25.4800   -2.7067
            48  C1b C    26.6933   -3.4067
            49  C1b C    27.8600   -2.7067
            50  C1b C    29.0733   -3.4067
            51  C1b C    30.2400   -2.7067
            52  C1b C    31.4533   -3.4067
            53  C1b C    32.6667   -2.7067
            54  C1b C    33.8333   -3.4067
            55  C1b C    35.0467   -2.7067
            56  C1b C    36.2133   -3.4067
            57  C1b C    37.4267   -2.7067
            58  C1b C    38.5933   -3.3600
            59  C1a C    39.8067   -2.7067
            60  O1a O    11.1533  -16.5667
            61  C1y C    12.3200  -20.0200
            62  C1y C    12.3200  -18.6200
            63  C1y C    11.1067  -20.7200
            64  O2a O    14.2333  -21.1400
            65  O2x O    11.1067  -17.9200
            66  O2a O    11.1067  -22.0733
            67  C1y C     9.9400  -20.0200
            68  C1y C    14.2800  -23.7067
            69  C1y C     9.9400  -18.6200
            70  C1y C     9.9400  -22.7733
            71  O1a O     8.7267  -20.6733
            72  C1y C    15.4467  -24.4067
            73  O2x O    13.0667  -24.4067
            74  C1b C     8.7267  -17.9200
            75  O2x O     8.7267  -22.0733
            76  C1y C     9.9400  -24.1733
            77  C1y C    15.4467  -25.7600
            78  O1a O    16.6600  -23.7067
            79  C1y C    13.0667  -25.7600
            80  O1a O     8.7267  -16.5667
            81  C1y C     7.5133  -22.7733
            82  C1y C     8.7267  -24.8733
            83  O1a O    11.1067  -24.8733
            84  C1y C    14.2800  -26.4600
            85  O1a O    16.6600  -26.4600
            86  C1a C    11.9000  -26.4600
            87  C1y C     7.5133  -24.1733
            88  C1b C     6.3467  -22.0733
            89  O1a O     8.7267  -26.2267
            90  O1a O    14.2800  -27.8133
            91  O1a O     6.3467  -24.8733
            92  O1a O     6.3467  -20.7200
BOND        97
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1 #Up
            5     3   6 1
            6     3   7 1 #Up
            7     4   8 1
            8     5   9 1
            9     6  10 1 #Down
            10    8  11 1 #Up
            11   10  12 1
            12   13  11 1 #Up
            13   12  14 1
            14   12  15 2
            15   13  16 1
            16   13  17 1
            17   16  18 1
            18   16  19 1 #Down
            19   17  20 1
            20   17  21 1 #Up
            21   18  22 1 #Up
            22   18  23 1
            23   20  24 1 #Up
            24   25  22 1 #Down
            25   24  26 1
            26   25  27 1
            27   25  28 1
            28   27  29 1
            29   27  30 1 #Up
            30   28  31 1
            31   28  32 1 #Up
            32   29  33 1
            33   30  34 1
            34   31  35 1 #Down
            35   33  36 1 #Up
            36   36  37 1
            37   37  38 1
            38   38  39 1
            39   38  40 1
            40   39  41 1
            41   39  42 1
            42   40  43 1
            43   41  44 2
            44   43  45 2
            45   43  46 1
            46   44  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   50  51 1
            51   51  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    6   8 1
            60   20  23 1
            61   31  33 1
            62    1  60 1 #Down
            63   61  62 1
            64   61  63 1
            65   61  64 1 #Down
            66   62  65 1
            67   63  66 1 #Up
            68   63  67 1
            69   68  64 1 #Down
            70   65  69 1
            71   70  66 1 #Down
            72   67  71 1 #Up
            73   68  72 1
            74   68  73 1
            75   69  74 1 #Up
            76   70  75 1
            77   70  76 1
            78   72  77 1
            79   72  78 1 #Up
            80   73  79 1
            81   74  80 1
            82   75  81 1
            83   76  82 1
            84   76  83 1 #Down
            85   77  84 1
            86   77  85 1 #Down
            87   79  86 1 #Down
            88   81  87 1
            89   81  88 1 #Up
            90   82  89 1 #Up
            91   84  90 1 #Down
            92   87  91 1 #Up
            93   88  92 1
            94   67  69 1
            95   79  84 1
            96   82  87 1
            97   62   7 1 #Up


entry: C06131
name: --- - Fuc-alpha1->2Gal-beta1->3GlcNAc-beta1->3Gal-beta1->4Glc-beta1-1'Cer
formula: C51H89N2O27R
kcf:
ATOM        81
            1   C1y C     7.2333  -14.8400
            2   C1y C     7.2333  -13.4400
            3   C1y C     8.4000  -15.5400
            4   O2x O     8.4000  -12.7400
            5   C1b C     6.0200  -12.7400
            6   C1y C     9.6133  -14.8400
            7   O2a O     8.4000  -16.8933
            8   C1y C     9.6133  -13.4400
            9   O1a O     6.0200  -11.3400
            10  N1b N    10.8267  -15.5400
            11  O2a O    10.8267  -12.7400
            12  C5a C    10.8267  -16.8933
            13  C1y C    10.8267  -11.3400
            14  C1a C     9.6133  -17.5933
            15  O5a O    11.9933  -17.5933
            16  C1y C    12.0400  -10.6400
            17  C1y C     9.6133  -10.6400
            18  C1y C    12.0400   -9.2400
            19  O1a O    13.2533  -11.3400
            20  C1y C     9.6133   -9.2400
            21  O1a O     8.4000  -11.3400
            22  O2a O    13.2533   -8.5400
            23  O2x O    10.8267   -8.5400
            24  C1b C     8.4000   -8.5400
            25  C1y C    14.4200   -7.8400
            26  O1a O     8.4000   -7.1400
            27  C1y C    14.4200   -6.4400
            28  C1y C    15.6333   -8.5400
            29  O2x O    15.6333   -5.7400
            30  C1b C    13.2533   -5.7400
            31  C1y C    16.8467   -7.8400
            32  O1a O    15.6333   -9.9400
            33  C1y C    16.8467   -6.4400
            34  O1a O    13.2533   -4.3400
            35  O1a O    18.0600   -8.5400
            36  O2a O    18.0600   -5.7400
            37  C1b C    19.2267   -6.4400
            38  C1c C    20.3933   -5.7400
            39  C1c C    20.3933   -4.3400
            40  N1b N    21.6533   -6.4400
            41  C2b C    19.2267   -3.6400
            42  O1a O    21.6533   -3.6400
            43  C5a C    22.8667   -5.7400
            44  C2b C    19.2267   -2.2400
            45  O5a O    22.8667   -4.3400
            46  R   R    24.0800   -6.4400
            47  C1b C    20.4400   -1.5867
            48  C1b C    21.6533   -2.2400
            49  C1b C    22.8667   -1.5867
            50  C1b C    24.0333   -2.2400
            51  C1b C    25.2467   -1.5867
            52  C1b C    26.4600   -2.2400
            53  C1b C    27.6267   -1.5867
            54  C1b C    28.8400   -2.2400
            55  C1b C    30.0533   -1.5867
            56  C1b C    31.2667   -2.2400
            57  C1b C    32.4333   -1.5867
            58  C1b C    33.6467   -2.2400
            59  C1a C    34.8600   -1.5400
            60  O1a O     6.0200  -15.5400
            61  C1y C     7.1867  -17.5933
            62  C1y C     7.1867  -18.9933
            63  O2x O     6.0200  -16.8933
            64  O2a O     8.6333  -20.1600
            65  C1y C     6.0200  -19.6933
            66  C1y C     4.8067  -17.5933
            67  C1y C     8.6333  -21.9800
            68  C1y C     4.8067  -18.9933
            69  O1a O     5.9733  -21.0933
            70  C1b C     3.5933  -16.8933
            71  C1y C     9.8467  -22.6800
            72  O2x O     7.4667  -22.6800
            73  O1a O     3.5933  -19.6933
            74  O1a O     3.5933  -15.5400
            75  C1y C     9.8467  -24.0333
            76  O1a O    11.0600  -21.9800
            77  C1y C     7.4667  -24.0333
            78  C1y C     8.6333  -24.7333
            79  O1a O    11.0600  -24.7333
            80  C1a C     6.2533  -24.7333
            81  O1a O     8.6333  -26.1333
BOND        85
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1 #Up
            5     3   6 1
            6     3   7 1 #Up
            7     4   8 1
            8     5   9 1
            9     6  10 1 #Down
            10    8  11 1 #Up
            11   10  12 1
            12   13  11 1 #Up
            13   12  14 1
            14   12  15 2
            15   13  16 1
            16   13  17 1
            17   16  18 1
            18   16  19 1 #Down
            19   17  20 1
            20   17  21 1 #Up
            21   18  22 1 #Up
            22   18  23 1
            23   20  24 1 #Up
            24   25  22 1 #Down
            25   24  26 1
            26   25  27 1
            27   25  28 1
            28   27  29 1
            29   27  30 1 #Up
            30   28  31 1
            31   28  32 1 #Up
            32   29  33 1
            33   30  34 1
            34   31  35 1 #Down
            35   33  36 1 #Up
            36   36  37 1
            37   37  38 1
            38   38  39 1
            39   38  40 1
            40   39  41 1
            41   39  42 1
            42   40  43 1
            43   41  44 2
            44   43  45 2
            45   43  46 1
            46   44  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   50  51 1
            51   51  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    6   8 1
            60   20  23 1
            61   31  33 1
            62    1  60 1 #Down
            63   61  62 1
            64   61  63 1
            65   62  64 1 #Down
            66   62  65 1
            67   63  66 1
            68   67  64 1 #Down
            69   65  68 1
            70   65  69 1 #Up
            71   66  70 1 #Up
            72   67  71 1
            73   67  72 1
            74   68  73 1 #Up
            75   70  74 1
            76   71  75 1
            77   71  76 1 #Up
            78   72  77 1
            79   75  78 1
            80   75  79 1 #Down
            81   77  80 1 #Down
            82   78  81 1 #Down
            83   66  68 1
            84   77  78 1
            85   61   7 1 #Up


entry: C06132
formula: C59H102N3O32R
name:
--- 
- Type A glycolipid
- GalNAc-alpha1->3(Fuc-alpha1->2)Gal-beta1->3GlcNAc-beta1->3LacCer
- GalNAc-alpha1->3(Fuc-alpha1->2)Gal-beta1->3GlcNAc-beta1->3Gal-beta1- >4Glc-beta1->1'Cer

kcf:
ATOM        95
            1   C1y C    15.4933  -20.6267
            2   C1y C    15.4933  -19.2267
            3   C1y C    16.7067  -21.3267
            4   O2x O    16.7067  -18.5733
            5   C1b C    14.2800  -18.5733
            6   C1y C    17.8733  -20.6267
            7   O2a O    16.6600  -22.7267
            8   C1y C    17.8733  -19.2267
            9   O1a O    14.2800  -17.1733
            10  N1b N    19.0867  -21.3267
            11  O2a O    19.0867  -18.5733
            12  C5a C    19.0867  -22.7267
            13  C1y C    19.0867  -17.1733
            14  C1a C    17.8733  -23.4267
            15  O5a O    20.2533  -23.4267
            16  C1y C    20.3000  -16.4733
            17  C1y C    17.8733  -16.4733
            18  C1y C    20.3000  -15.0733
            19  O1a O    21.4667  -17.1733
            20  C1y C    17.8733  -15.0733
            21  O1a O    16.7067  -17.1733
            22  O2a O    21.4667  -14.3733
            23  O2x O    19.0867  -14.3733
            24  C1b C    16.7067  -14.3733
            25  C1y C    22.6800  -13.6733
            26  O1a O    16.7067  -12.9733
            27  C1y C    22.6800  -12.2733
            28  C1y C    23.8933  -14.3733
            29  O2x O    23.8933  -11.6200
            30  C1b C    21.4667  -11.6200
            31  C1y C    25.1067  -13.6733
            32  O1a O    23.8933  -15.7733
            33  C1y C    25.1067  -12.2733
            34  O1a O    21.4667  -10.2200
            35  O1a O    26.2733  -14.3733
            36  O2a O    26.2733  -11.5733
            37  C1b C    27.4867  -12.2733
            38  C1c C    28.6533  -11.5733
            39  C1c C    28.6533  -10.2200
            40  N1b N    29.8667  -12.2733
            41  C2b C    27.4867   -9.5200
            42  O1a O    29.8667   -9.5200
            43  C5a C    31.0800  -11.5733
            44  C2b C    27.4867   -8.1200
            45  O5a O    31.0800  -10.2200
            46  R   R    32.2467  -12.2733
            47  C1b C    28.6533   -7.4200
            48  C1b C    29.8667   -8.1200
            49  C1b C    31.0800   -7.4200
            50  C1b C    32.2467   -8.1200
            51  C1b C    33.4600   -7.4200
            52  C1b C    34.6733   -8.1200
            53  C1b C    35.8400   -7.4200
            54  C1b C    37.0533   -8.1200
            55  C1b C    38.2200   -7.4200
            56  C1b C    39.4333   -8.1200
            57  C1b C    40.6467   -7.4200
            58  C1b C    41.8133   -8.1200
            59  C1a C    43.0267   -7.4200
            60  O1a O    14.2800  -21.3267
            61  C1y C    15.4467  -24.8267
            62  C1y C    14.2333  -25.4800
            63  C1y C    15.4467  -23.4267
            64  O2a O    17.0800  -25.6200
            65  O2a O    14.1400  -27.2533
            66  C1y C    13.0200  -24.8267
            67  O2x O    14.2333  -22.7267
            68  C1y C    17.1267  -27.0200
            69  C1y C    12.4600  -28.0000
            70  C1y C    13.0200  -23.4267
            71  O1a O    11.8067  -25.4800
            72  C1y C    18.2933  -27.7200
            73  O2x O    15.9133  -27.7200
            74  C1y C    12.4600  -29.4000
            75  O2x O    11.2467  -27.3000
            76  C1b C    11.8067  -22.7267
            77  C1y C    18.2933  -29.0733
            78  O1a O    19.5067  -27.0200
            79  C1y C    15.9133  -29.0733
            80  C1y C    11.2467  -30.1000
            81  N1b N    13.4400  -30.7067
            82  C1y C    10.0333  -28.0000
            83  O1a O    11.8067  -21.3267
            84  C1y C    17.1267  -29.7733
            85  O1a O    19.5067  -29.7733
            86  C1a C    14.8400  -29.6800
            87  C1y C    10.0333  -29.4000
            88  O1a O    11.2467  -31.4533
            89  C5a C    13.4400  -32.1067
            90  C1b C     8.8200  -27.3000
            91  O1a O    17.1267  -31.1267
            92  O1a O     8.8667  -30.0533
            93  C1a C    12.2267  -32.7600
            94  O5a O    14.6533  -32.7600
            95  O1a O     8.8200  -25.9000
BOND        100
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1 #Up
            5     3   6 1
            6     3   7 1 #Up
            7     4   8 1
            8     5   9 1
            9     6  10 1 #Down
            10    8  11 1 #Up
            11   10  12 1
            12   13  11 1 #Up
            13   12  14 1
            14   12  15 2
            15   13  16 1
            16   13  17 1
            17   16  18 1
            18   16  19 1 #Down
            19   17  20 1
            20   17  21 1 #Up
            21   18  22 1 #Up
            22   18  23 1
            23   20  24 1 #Up
            24   25  22 1 #Down
            25   24  26 1
            26   25  27 1
            27   25  28 1
            28   27  29 1
            29   27  30 1 #Up
            30   28  31 1
            31   28  32 1 #Up
            32   29  33 1
            33   30  34 1
            34   31  35 1 #Down
            35   33  36 1 #Up
            36   36  37 1
            37   37  38 1
            38   38  39 1
            39   38  40 1
            40   39  41 1
            41   39  42 1
            42   40  43 1
            43   41  44 2
            44   43  45 2
            45   43  46 1
            46   44  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   50  51 1
            51   51  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    6   8 1
            60   20  23 1
            61   31  33 1
            62    1  60 1 #Down
            63   61  62 1
            64   61  63 1
            65   61  64 1 #Down
            66   62  65 1 #Up
            67   62  66 1
            68   63  67 1
            69   68  64 1 #Down
            70   69  65 1 #Down
            71   66  70 1
            72   66  71 1 #Up
            73   68  72 1
            74   68  73 1
            75   69  74 1
            76   69  75 1
            77   70  76 1 #Up
            78   72  77 1
            79   72  78 1 #Up
            80   73  79 1
            81   74  80 1
            82   74  81 1 #Down
            83   75  82 1
            84   76  83 1
            85   77  84 1
            86   77  85 1 #Down
            87   79  86 1 #Down
            88   80  87 1
            89   80  88 1 #Up
            90   81  89 1
            91   82  90 1 #Up
            92   84  91 1 #Down
            93   87  92 1 #Up
            94   89  93 1
            95   89  94 2
            96   90  95 1
            97   67  70 1
            98   79  84 1
            99   82  87 1
            100  63   7 1 #Up


entry: C06133
formula: C53H90N3O29R
name:
--- 
- GD3
- alpha-N-Acetylneuraminyl-2,8-alpha-N-acetylneuraminyl-2,3-beta-D- galactosyl-1,4-beta-glucosyl-1,1'-ceramide
- NeuAc-alpha2->8NeuAc-alpha2->3Gal-beta1->4Glc-beta1->1'Cer
- NeuAc-alpha2->8NeuAc2->3LacCer

kcf:
ATOM        86
            1   O2a O    21.0000  -19.6000
            2   C1y C    21.0467  -18.2000
            3   C1y C    22.2600  -17.5467
            4   C1y C    19.8333  -17.5000
            5   C1y C    22.2600  -16.1933
            6   O1a O    23.2400  -18.0600
            7   C1y C    19.8333  -16.1000
            8   O1a O    18.5733  -18.1533
            9   O2a O    23.4733  -15.4933
            10  O2x O    21.0933  -15.4467
            11  C1b C    18.6667  -15.4000
            12  C1y C    24.6867  -14.8400
            13  C1y C    24.6867  -13.4400
            14  C1y C    25.8533  -15.5867
            15  O2x O    25.8533  -12.7867
            16  C1b C    23.4733  -12.6933
            17  C1y C    27.0667  -14.8867
            18  O1a O    25.8067  -16.9400
            19  C1y C    27.0667  -13.4867
            20  O1a O    22.3067  -13.4400
            21  O1a O    28.2800  -15.6333
            22  O2a O    28.3267  -12.8333
            23  C1b C    29.5400  -13.5333
            24  C1c C    30.7067  -12.7867
            25  C1c C    31.9200  -13.4867
            26  N1b N    30.7067  -11.4333
            27  C2b C    33.1333  -12.7867
            28  O1a O    31.9667  -14.9333
            29  C5a C    31.8733  -10.6867
            30  C2b C    34.3467  -13.4867
            31  O5a O    31.8733   -9.3333
            32  R   R    33.0867  -11.3867
            33  C1b C    35.5600  -12.7400
            34  C1b C    36.7733  -13.4400
            35  C1b C    37.9867  -12.7400
            36  C1b C    39.2000  -13.3933
            37  C1b C    40.4133  -12.6933
            38  C1b C    41.6267  -13.3933
            39  C1b C    42.8400  -12.6933
            40  C1b C    44.0533  -13.3467
            41  C1b C    45.2667  -12.6467
            42  C1b C    46.4800  -13.3467
            43  C1b C    47.6933  -12.6467
            44  C1b C    48.9067  -13.3000
            45  C1a C    50.1200  -12.6000
            46  O1a O    18.6667  -14.0000
            47  C1z C    19.5533  -20.7200
            48  O2x O    18.3867  -20.0200
            49  C1x C    19.5533  -22.0733
            50  C6a C    20.7200  -21.3267
            51  C1y C    17.1733  -20.7200
            52  C1y C    18.3867  -22.7733
            53  O6a O    21.8867  -20.6267
            54  O6a O    20.7200  -22.7267
            55  C1y C    17.1733  -22.0733
            56  O1a O    18.3867  -24.1267
            57  C1c C    15.9600  -19.9733
            58  C1c C    15.9600  -18.5733
            59  O2a O    14.7000  -17.8267
            60  O1a O    14.7000  -20.7200
            61  C1b C    17.1733  -17.8267
            62  N1b N    15.9600  -22.7733
            63  C5a C    15.9600  -24.2200
            64  C1a C    14.7000  -24.9200
            65  O5a O    17.1733  -24.9200
            66  O1a O    17.1733  -16.4267
            67  C1z C    13.4867  -17.1267
            68  O2x O    12.3200  -16.4267
            69  C1x C    13.4867  -18.4800
            70  C1y C    11.1067  -17.1267
            71  C1y C    12.3200  -19.1800
            72  C1y C    11.1067  -18.4800
            73  O1a O    12.3200  -20.5333
            74  C1c C     9.8933  -16.3800
            75  C1c C     9.8933  -14.9800
            76  C1b C     8.6333  -14.2333
            77  O1a O     8.6333  -12.7867
            78  O1a O     8.6333  -17.1267
            79  O1a O    11.1067  -14.2333
            80  N1b N     9.8933  -19.1800
            81  C5a C     9.8933  -20.6267
            82  C1a C     8.6333  -21.3267
            83  O5a O    11.1067  -21.3267
            84  C6a C    14.1867  -15.9133
            85  O6a O    15.5867  -15.9133
            86  O6a O    13.4867  -14.7000
BOND        89
            1     2   1 1 #Up
            2     2   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Down
            6     4   7 1
            7     4   8 1 #Up
            8     5   9 1 #Up
            9     5  10 1
            10    7  11 1 #Up
            11   12   9 1 #Down
            12   12  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1 #Up
            16   14  17 1
            17   14  18 1 #Up
            18   15  19 1
            19   16  20 1
            20   17  21 1 #Down
            21   19  22 1 #Up
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   25  28 1 #Up
            28   26  29 1
            29   27  30 2
            30   29  31 2
            31   29  32 1
            32   30  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
            38   38  39 1
            39   39  40 1
            40   40  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   44  45 1
            45    7  10 1
            46   17  19 1
            47   11  46 1
            48   47  48 1
            49   47   1 1 #Down
            50   47  49 1
            51   47  50 1 #Up
            52   48  51 1
            53   49  52 1
            54   50  53 1
            55   50  54 2
            56   51  55 1
            57   52  56 1 #Down
            58   52  55 1
            59   51  57 1
            60   57  58 1
            61   58  59 1 #Down
            62   57  60 1 #Down
            63   58  61 1
            64   55  62 1 #Up
            65   62  63 1
            66   63  64 1
            67   63  65 2
            68   61  66 1
            69   67  68 1
            70   67  69 1
            71   68  70 1
            72   69  71 1
            73   70  72 1
            74   71  73 1 #Down
            75   71  72 1
            76   70  74 1
            77   74  75 1
            78   75  76 1
            79   76  77 1
            80   74  78 1 #Down
            81   75  79 1 #Up
            82   72  80 1 #Up
            83   80  81 1
            84   81  82 1
            85   81  83 2
            86   67  84 1 #Up
            87   67  59 1 #Down
            88   84  85 2
            89   84  86 1


entry: C06134
formula: C61H103N4O34R
name:
--- 
- GD2
- GalNAc-beta1->4(NeuAc-alpha2->8NeuAc2->3)Gal-beta1->4Glc-beta1- >1'Cer
- GalNAc-beta1->4(NeuAc-alpha2->8NeuAc2->3)LacCer

kcf:
ATOM        100
            1   C1z C    14.6533  -14.9800
            2   O2a O    12.1800  -12.5533
            3   O2x O    14.6533  -16.3800
            4   C1x C    15.8200  -14.2800
            5   C6a C    13.4400  -15.3067
            6   C1y C    12.1800  -11.2933
            7   C1y C    15.8667  -17.0333
            8   C1y C    17.0333  -14.9800
            9   C1y C    11.0133  -10.5933
            10  C1y C    13.3933  -10.5933
            11  C1y C    17.0333  -16.3333
            12  C1c C    15.8667  -18.4333
            13  O1a O    18.2000  -14.2800
            14  C1y C    11.0133   -9.1933
            15  O2a O     9.8000  -11.2467
            16  C1y C    13.3933   -9.1933
            17  O1a O    14.5600  -11.2933
            18  N1b N    18.2000  -17.0333
            19  C1c C    14.7000  -19.0867
            20  O1a O    17.0800  -19.0867
            21  O2x O    12.1800   -8.5400
            22  C1b C     9.8000   -8.5400
            23  C1y C     8.5867  -11.9933
            24  O2a O    14.5600   -8.5400
            25  C5a C    19.4133  -16.3333
            26  O2a O    13.5333  -18.4333
            27  C1b C    14.7000  -20.4400
            28  C1y C     8.5867  -13.3933
            29  O2x O     7.3733  -11.2933
            30  C1y C    15.7267   -7.8400
            31  O5a O    19.4133  -14.9333
            32  C1a C    20.5800  -16.9867
            33  C1z C    10.2200  -20.4400
            34  O1a O    13.5333  -21.1400
            35  C1y C     7.3733  -14.0933
            36  N1b N     9.8000  -14.0933
            37  C1y C     6.1600  -11.9933
            38  C1y C    15.7267   -6.4867
            39  C1y C    16.9400   -8.5400
            40  C1y C     6.1600  -13.3933
            41  O1a O     7.3733  -15.4467
            42  C5a C     9.8000  -15.4933
            43  C1b C     4.9467  -11.3400
            44  O2x O    16.9400   -5.7867
            45  C1b C    14.5600   -5.7867
            46  C1y C    18.1067   -7.8400
            47  O1a O    16.8933   -9.8933
            48  O1a O     4.9467  -14.0933
            49  C1a C    11.0133  -16.1933
            50  O5a O     8.5867  -16.1933
            51  C1y C    18.1067   -6.4867
            52  O1a O    19.3200   -8.5400
            53  O2a O    19.3200   -5.7867
            54  C1b C    20.5333   -6.4867
            55  C1c C    21.7000   -5.7400
            56  C1c C    22.9133   -6.4400
            57  N1b N    21.7000   -4.3867
            58  C2b C    24.1267   -5.7400
            59  O1a O    22.9600   -7.8867
            60  C5a C    22.8667   -3.6400
            61  C2b C    25.3400   -6.4400
            62  O5a O    22.8667   -2.2867
            63  R   R    24.0800   -4.3400
            64  C1b C    26.5533   -5.6933
            65  C1b C    27.7667   -6.3933
            66  C1b C    28.9800   -5.6933
            67  C1b C    30.1933   -6.3467
            68  C1b C    31.4067   -5.6467
            69  C1b C    32.6200   -6.3467
            70  C1b C    33.8333   -5.6467
            71  C1b C    35.0467   -6.3000
            72  C1b C    36.2600   -5.6000
            73  C1b C    37.4733   -6.3000
            74  C1b C    38.6867   -5.6000
            75  C1b C    39.9000   -6.2533
            76  C1a C    41.1133   -5.5533
            77  O6a O    12.4600  -14.3267
            78  O6a O    13.0667  -16.6600
            79  O2x O     8.8667  -20.4400
            80  C1x C    10.9200  -21.6067
            81  C1y C     8.1667  -21.6533
            82  C1y C    10.2667  -22.8200
            83  C1y C     8.8667  -22.8200
            84  O1a O    10.9200  -23.9867
            85  C1c C     6.7200  -21.6533
            86  C1c C     6.0200  -20.4400
            87  C1b C     4.5733  -20.4400
            88  O1a O     3.8267  -19.2267
            89  O1a O     6.0200  -22.9600
            90  O1a O     6.6733  -19.1800
            91  N1b N     8.1667  -24.0333
            92  C5a C     8.8667  -25.2933
            93  C1a C     8.1667  -26.5067
            94  O5a O    10.2667  -25.2933
            95  C6a C    10.2200  -19.0400
            96  O6a O    11.3867  -18.3400
            97  O6a O     8.9600  -18.3400
            98  O1a O    13.3360   -6.4662
            99  O1a O     8.6089   -9.2756
            100 O1a O     3.7555  -12.0756
BOND        104
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     6   2 1 #Up
            6     3   7 1
            7     4   8 1
            8     6   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 1
            12    8  13 1 #Down
            13    9  14 1
            14    9  15 1 #Up
            15   10  16 1
            16   10  17 1 #Down
            17   11  18 1 #Up
            18   12  19 1
            19   12  20 1 #Down
            20   14  21 1
            21   14  22 1 #Up
            22   23  15 1 #Up
            23   16  24 1 #Up
            24   18  25 1
            25   19  26 1 #Up
            26   19  27 1
            27   23  28 1
            28   23  29 1
            29   30  24 1 #Down
            30   25  31 2
            31   25  32 1
            32   33  26 1 #Down
            33   27  34 1
            34   28  35 1
            35   28  36 1 #Down
            36   29  37 1
            37   30  38 1
            38   30  39 1
            39   35  40 1
            40   35  41 1 #Up
            41   36  42 1
            42   37  43 1 #Up
            43   38  44 1
            44   38  45 1 #Up
            45   39  46 1
            46   39  47 1 #Up
            47   40  48 1 #Up
            48   42  49 1
            49   42  50 2
            50   44  51 1
            51   46  52 1 #Down
            52   51  53 1 #Up
            53    8  11 1
            54   16  21 1
            55   37  40 1
            56   46  51 1
            57   53  54 1
            58   54  55 1
            59   55  56 1
            60   55  57 1 #Down
            61   56  58 1
            62   56  59 1 #Up
            63   57  60 1
            64   58  61 2
            65   60  62 2
            66   60  63 1
            67   61  64 1
            68   64  65 1
            69   65  66 1
            70   66  67 1
            71   67  68 1
            72   68  69 1
            73   69  70 1
            74   70  71 1
            75   71  72 1
            76   72  73 1
            77   73  74 1
            78   74  75 1
            79   75  76 1
            80    5  77 1
            81    5  78 2
            82   33  79 1
            83   33  80 1
            84   79  81 1
            85   80  82 1
            86   81  83 1
            87   82  84 1 #Down
            88   82  83 1
            89   81  85 1
            90   85  86 1
            91   86  87 1
            92   87  88 1
            93   85  89 1 #Down
            94   86  90 1 #Up
            95   83  91 1 #Up
            96   91  92 1
            97   92  93 1
            98   92  94 2
            99   33  95 1 #Up
            100  95  96 1
            101  95  97 2
            102  45  98 1
            103  22  99 1
            104  43 100 1


