# compounds

entry: C05692
name: --- - Se-Adenosylselenohomocysteine
formula: C14H20N6O5Se
kcf:
ATOM        26
            1   N4y N     1.8483   -0.0276
            2   C8y C     2.6345    0.2241
            3   C1y C     1.0586   -0.2897
            4   C8x C     1.3621    0.6448
            5   C8y C     2.6379    1.0552
            6   N5x N     3.3483   -0.1862
            7   O2x O     0.3862    0.2000
            8   C1y C     0.8000   -1.0793
            9   N5x N     1.8517    1.3103
            10  C8y C     3.3483    1.4724
            11  C8x C     4.0621    0.2241
            12  C1y C    -0.2897   -0.2897
            13  C1y C    -0.0276   -1.0793
            14  O1a O     1.2724   -1.8621
            15  N5x N     4.0621    1.0552
            16  N1a N     3.3448    2.3000
            17  C1b C    -1.0759   -0.0276
            18  O1a O    -0.5172   -1.7483
            19  Z   Se   -1.7931   -0.4448
            20  C1b C    -2.5103   -0.0276
            21  C1b C    -3.2276   -0.4448
            22  C1c C    -3.9448   -0.0276
            23  C6a C    -4.6586   -0.4448
            24  N1a N    -3.9448    0.8000
            25  O6a O    -5.3793   -0.0276
            26  O6a O    -4.6586   -1.2759
BOND        28
            1     1   2 1 #Up
            2     3   1 1 #Down
            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   21  22 1
            22   22  23 1
            23   22  24 1
            24   23  25 1
            25   23  26 2
            26    5   9 1
            27   11  15 2
            28   12  13 1


entry: C05695
name: --- - gamma-Glutamyl-Se-methylselenocysteine - 5-L-Glutamyl-Se-methylselenocysteine
formula: C9H16N2O5Se
kcf:
ATOM        17
            1   C1c C     1.4103   -0.0690
            2   N1b N     0.7138   -0.4724
            3   C1b C     2.1000   -0.4690
            4   C6a C     1.4069    0.7345
            5   C5a C     0.0172   -0.0724
            6   Z   Se    2.7966   -0.0655
            7   O6a O     2.1207    1.1655
            8   O6a O     0.7103    1.1345
            9   C1b C    -0.6793   -0.4759
            10  O5a O     0.0172    0.7310
            11  C1a C     3.8690   -0.4552
            12  C1b C    -1.3690   -0.0759
            13  C1c C    -2.0655   -0.4828
            14  C6a C    -2.7621   -0.0828
            15  N1a N    -2.0655   -1.2862
            16  O6a O    -2.7621    0.7241
            17  O6a O    -3.4586   -0.4862
BOND        16
            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   12  13 1
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   14  17 2


entry: C05696
name: --- - 3'-Phosphoadenylylselenate - 3'-Phosphoadenosine-5'-phosphoselanate
formula: C10H16N5O13P2Se
kcf:
ATOM        31
            1   C1y C     1.5276   -0.3966
            2   N4y N     2.0931    0.1759
            3   C1y C     1.2724   -1.1586
            4   O2x O     0.8724    0.0759
            5   C8y C     2.7793    0.5828
            6   C8x C     1.4000    0.5793
            7   C1y C     0.4724   -1.1586
            8   O1a O     1.6793   -1.9241
            9   C1y C     0.2241   -0.3966
            10  C8y C     2.7828    1.3793
            11  N4x N     3.5414    0.3310
            12  N5x N     1.4000    1.3793
            13  O2b O    -0.1517   -2.0103
            14  C1b C    -0.5345   -0.1517
            15  C8y C     2.0931    1.7793
            16  N5x N     3.5414    1.6241
            17  C8x C     4.0103    0.9793
            18  P1b P    -0.9517   -2.0103
            19  O2b O    -1.1069    0.4241
            20  N1a N     2.0897    2.5793
            21  O1c O    -0.9552   -1.2103
            22  O1c O    -1.7552   -2.0035
            23  O3b O    -0.9552   -2.8103
            24  P1b P    -1.9069    0.4241
            25  O2b O    -2.7103    0.4276
            26  O1c O    -1.9000    1.2241
            27  O3b O    -1.9103   -0.3793
            28  Z   Se   -4.0138    0.4310
            29  O0  O    -4.8966    0.4310
            30  O0  O    -3.9966   -0.4172
            31  O0  O    -4.0379    1.2000 #-
BOND        33
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1 #Down
            13    9  14 1 #Up
            14   10  15 2
            15   10  16 1
            16   11  17 1
            17   13  18 1
            18   14  19 1
            19   15  20 1
            20   18  21 1
            21   18  22 1
            22   18  23 2
            23   19  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 2
            29   28  30 2
            30   28  31 1
            31    7   9 1
            32   12  15 1
            33   16  17 2


entry: C05697
name: --- - Selenate - Selenic acid
formula: H2SeO4
kcf:
ATOM        5
            1   Z   Se    0.0000    0.0000
            2   O1a O     0.8276    0.0000
            3   O1a O    -0.8241    0.0034
            4   O0  O    -0.0034    0.8241
            5   O0  O    -0.0034   -0.8241
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2


entry: C05698
name: --- - Selenohomocysteine
formula: C4H9NO2Se
kcf:
ATOM        8
            1   C1c C     0.1828   -0.2069
            2   C1b C    -0.5379    0.2069
            3   C6a C     0.8966    0.2069
            4   N1a N     0.1828   -1.0345
            5   C1b C    -1.2552   -0.2069
            6   O6a O     1.6138   -0.2069
            7   O6a O     0.8966    1.0345
            8   Z   Se   -1.9759    0.2069
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1


entry: C05699
name: --- - Selenocystathionine
formula: C7H14N2O4Se
kcf:
ATOM        14
            1   C1c C    19.1100  -16.5200
            2   C1b C    20.3000  -15.8200
            3   C6a C    17.8500  -15.8200
            4   N1a N    19.1100  -17.9200
            5   C1b C    21.4900  -16.5200
            6   O6a O    16.6600  -16.5200
            7   O6a O    17.8500  -14.4200
            8   Z   Se   22.7500  -15.8200
            9   C1b C    23.9400  -16.5200
            10  C1c C    25.1300  -15.8200
            11  C6a C    26.3900  -16.5200
            12  N1a N    25.1300  -14.4200
            13  O6a O    27.5800  -15.8200
            14  O6a O    26.3900  -17.9200
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 2


entry: C05700
name: --- - O-Acetylhomoserine
formula: C6H11NO4
kcf:
ATOM        11
            1   C1b C    -0.2586    0.3000
            2   C1c C    -0.9759   -0.1138
            3   C1b C     0.4552   -0.1103
            4   C6a C    -1.6931    0.2931
            5   N1a N    -0.9724   -0.9448
            6   O7a O     1.1690    0.3034
            7   O6a O    -1.6931    1.1241
            8   O6a O    -2.4103   -0.1172
            9   C7a C     1.8862   -0.1069
            10  C1a C     2.6034    0.3069
            11  O7a O     1.8897   -0.9345
BOND        10
            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    9  11 2


entry: C05701
name: --- - O-Succinylhomoserine
formula: C8H13NO6
kcf:
ATOM        15
            1   C7a C     0.8138   -0.1897
            2   O7a O     0.0966    0.2207
            3   C1b C     1.5276    0.2241
            4   O7a O     0.8138   -1.0172
            5   C1b C    -0.6207   -0.1931
            6   C1b C     2.2448   -0.1862
            7   C1b C    -1.3379    0.2138
            8   C6a C     2.9586    0.2276
            9   C1c C    -2.0552   -0.1966
            10  O6a O     3.6759   -0.1793
            11  O6a O     2.9552    1.0552
            12  C6a C    -2.7655    0.2103
            13  N1a N    -2.0517   -1.0276
            14  O6a O    -2.7690    1.0414
            15  O6a O    -3.4828   -0.2000
BOND        14
            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     8  10 1
            10    8  11 2
            11    9  12 1
            12    9  13 1
            13   12  14 1
            14   12  15 2


entry: C05703
name: --- - Methaneselenol
formula: CH4Se
kcf:
ATOM        2
            1   C1a C    -0.3724   -0.1793
            2   Z   Se    0.3724    0.1793
BOND        1
            1     1   2 1


entry: C05704
name: --- - Selenocystine
formula: C6H12N2O4Se2
kcf:
ATOM        14
            1   C1c C     1.9035    0.2207
            2   C1b C     1.2103   -0.1793
            3   C6a C     2.6000   -0.1793
            4   N1a N     1.9035    1.0207
            5   Z   Se    0.5172    0.2207
            6   O6a O     3.2931    0.2207
            7   O6a O     2.6000   -0.9793
            8   Z   Se   -0.5172   -0.2207
            9   C1b C    -1.2103    0.1793
            10  C1c C    -1.9035   -0.2207
            11  C6a C    -2.6000    0.1793
            12  N1a N    -1.9035   -1.0207
            13  O6a O    -3.2931   -0.2207
            14  O6a O    -2.6000    0.9793
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 2


entry: C05705
name: --- - Selenocysteine selenate
formula: C3H7NO4Se
kcf:
ATOM        9
            1   C1c C     0.3172   -0.0897
            2   C1b C    -0.3966    0.3172
            3   C6a C     1.0345    0.3241
            4   N1a N     0.3172   -0.9172
            5   Z   Se   -1.1138   -0.0931
            6   O6a O     1.7483   -0.0862
            7   O6a O     1.0310    1.1517
            8   O1a O    -1.8310    0.3138
            9   O0  O    -1.1103   -0.9241
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     5   9 2


entry: C05706
name: --- - Se-Propenylselenocysteine se-oxide
formula: C6H11NO3Se
kcf:
ATOM        11
            1   Z   Se   -1.5207   -0.6724
            2   C1b C     0.2759    0.3724
            3   C2b C    -3.3138    0.4966
            4   O0  O    -1.5241    1.3931
            5   C1c C     2.1138   -0.7483
            6   C2b C    -5.0621   -0.5897
            7   C6a C     3.9000    0.2897
            8   N1a N     2.1069   -2.8138
            9   C1a C    -6.5621    0.6621
            10  O6a O     5.6897   -0.7414
            11  O6a O     3.8931    2.3552
BOND        10
            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     5   8 1
            8     6   9 1
            9     7  10 1
            10    7  11 2


entry: C05707
name: --- - Selenohomocystine
formula: C8H16N2O4Se2
kcf:
ATOM        16
            1   C1b C    -1.0448    2.6345
            2   C1c C     0.7897    1.5138
            3   C1b C    -2.9138    1.5586
            4   C6a C     2.5793    2.5517
            5   N1a N     0.7897    0.2138
            6   Z   Se   -4.7793    2.6379
            7   O6a O     4.3690    1.5207
            8   O6a O     2.5724    4.6172
            9   Z   Se   -4.7931   -1.4483
            10  C1b C    -3.2966   -2.2862
            11  C1b C    -1.6138   -1.5586
            12  C1c C    -0.1655   -2.3690
            13  C6a C     1.5035   -1.5552
            14  N1a N    -0.1655   -4.1241
            15  O6a O     2.9172   -3.2862
            16  O6a O     3.2483   -0.6172
BOND        15
            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   11  12 1
            12   12  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2


entry: C05708
name: --- - Selenomethionine se-oxide
formula: C5H11NO3Se
kcf:
ATOM        10
            1   C1c C     1.6965   -0.8483
            2   C1b C    -0.1379    0.2724
            3   C6a C     3.4862    0.1897
            4   N1a N     1.6965   -2.1483
            5   C1b C    -2.0069   -0.8000
            6   O6a O     5.2759   -0.8379
            7   O6a O     3.4793    2.2552
            8   Z   Se   -3.8724    0.2759
            9   C1a C    -5.7448   -0.7966
            10  O0  O    -3.8759    2.4345
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     8  10 2


entry: C05710
name: --- - N-Hydroxy-amino acid
formula: C3H5NO3R2
kcf:
ATOM        9
            1   C1c C     0.0793    0.1379
            2   C6a C     0.0793   -0.6931
            3   C1c C    -0.6379    0.5552
            4   N1b N     0.8000    0.5552
            5   O6a O    -0.6379   -1.1035
            6   O6a O     0.8000   -1.1035
            7   R   R    -0.6379    1.3828
            8   R   R    -1.3586    0.1379
            9   O1b O     1.5172    0.1379
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1


entry: C05711
name: --- - gamma-Glutamyl-beta-cyanoalanine
formula: C9H13N3O5
kcf:
ATOM        17
            1   C1c C    -0.3414   -2.0690
            2   N1b N    -1.1793   -1.0690
            3   C1b C     0.9172   -1.7276
            4   C6a C    -0.3448   -3.3690
            5   C5a C    -0.2655   -0.1414
            6   C3b C     2.1759   -2.0586
            7   O6a O    -1.4724   -4.0138
            8   O6a O     0.7793   -4.0207
            9   C1b C    -1.2655    0.8586
            10  O5a O     1.1517   -0.1414
            11  N3a N     3.4759   -2.0586
            12  C1b C    -0.2621    1.8586
            13  C1c C    -1.2621    2.8586
            14  C6a C    -0.1724    3.7724
            15  N1a N    -2.6793    2.8586
            16  O6a O     1.1621    3.2897
            17  O6a O    -0.4241    5.1724
BOND        16
            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 3
            11    9  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   14  17 2


entry: C05712
name: --- - Cyanohydrin
formula: C2HNOR2
kcf:
ATOM        6
            1   C1d C    -0.2483    0.0034
            2   C3b C     0.5517   -0.2103
            3   O1a O    -0.2483   -0.8276
            4   R   R    -0.2483    0.8276
            5   R   R    -1.0724    0.0034
            6   N3a N     1.2690    0.2069
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 3


entry: C05713
name: --- - Cyanoglycoside
formula: C8H11NO6R2
kcf:
ATOM        17
            1   C1y C    -0.5138   -0.1862
            2   O2x O     0.1931    0.2241
            3   C1y C    -0.5138   -1.0000
            4   O2a O    -1.1552    0.5793
            5   C1y C     0.8966   -0.1862
            6   C1y C     0.1931   -1.4103
            7   O1a O    -1.0931   -1.5759
            8   C1d C    -1.1552    1.3931
            9   C1y C     0.8966   -1.0000
            10  C1b C     1.4690    0.3931
            11  O1a O     0.2069   -2.2276
            12  C3b C    -0.3690    1.1862
            13  R   R    -1.1552    2.2069
            14  R   R    -1.9724    1.3931
            15  O1a O     1.4690   -1.5759
            16  O1a O     2.2586    0.1862
            17  N3a N     0.3379    1.5931
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    8  13 1
            13    8  14 1
            14    9  15 1 #Down
            15   10  16 1
            16   12  17 3
            17    6   9 1


entry: C05714
name: --- - alpha-Aminopropiononitrile
formula: C3H6N2
kcf:
ATOM        5
            1   C1c C    -0.4897    0.0000
            2   C3b C     0.7345    0.7103
            3   C1a C    -1.7138    0.7069
            4   N1a N    -0.4931   -1.4172
            5   N3a N     1.9621    0.0034
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 3


entry: C05715
name: --- - gamma-Amino-gamma-cyanobutanoate - 4-Amino-4-cyanobutanoic acid
formula: C5H8N2O2
kcf:
ATOM        9
            1   C1c C    14.0000  -12.7867
            2   C1b C    15.2133  -12.0867
            3   C3b C    12.7867  -12.0867
            4   N1a N    14.0000  -14.1867
            5   C1b C    16.4267  -12.7867
            6   N3a N    11.5733  -12.7867
            7   C6a C    17.6400  -12.0867
            8   O6a O    17.6400  -10.6867
            9   O6a O    18.8533  -12.7867
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 3
            6     5   7 1
            7     7   8 1
            8     7   9 2


entry: C05717
name: --- - alpha-Amino-gamma-cyanobutanoate - 2-Amino-4-cyanobutanoic acid
formula: C5H8N2O2
kcf:
ATOM        9
            1   C1c C    25.5405  -18.6034
            2   C6a C    26.7452  -17.9015
            3   C1b C    24.3356  -17.9073
            4   N1a N    25.5346  -20.0011
            5   O6a O    27.9676  -18.5974
            6   O6a O    26.7395  -16.4978
            7   C1b C    23.1192  -18.6151
            8   C3b C    21.9143  -17.9132
            9   N3a N    20.6978  -18.6151
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 1
            8     8   9 3


entry: C05718
name: --- - 2-Oxoacid oxime
formula: C3H3NO3R2
kcf:
ATOM        9
            1   C2c C     0.0793   -0.1379
            2   C6a C     0.7966    0.2793
            3   C1c C    -0.6379    0.2759
            4   N2b N     0.0793   -0.9655
            5   O6a O     1.5138   -0.1345
            6   O6a O     0.7966    1.1035
            7   R   R    -1.3552   -0.1379
            8   R   R    -0.6379    1.1000
            9   O1b O    -0.6345   -1.3793
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     3   8 1
            8     4   9 1


entry: C05723
name: --- - Poly-gamma-D-glutamate
formula: C9H14N2O7(C5H7NO3)n
kcf:
ATOM        27
            1   C1c C    -0.3483   -0.3172
            2   C1b C    -0.3483    0.5069
            3   N1b N    -1.0621   -0.7310
            4   C6a C     0.3655   -0.7310
            5   C1b C     0.3655    0.9207
            6   C5a C    -1.0621   -1.8310
            7   O6a O     0.3655   -1.5552
            8   O6a O     1.0828   -0.3172
            9   C5a C     0.3655    1.7448
            10  C1b C    -1.7759   -2.2448
            11  O5a O    -0.3483   -2.2448
            12  N1c N     1.4103    2.1552
            13  O5a O    -0.3483    2.1552
            14  C1b C    -1.7759   -3.0690
            15  C1b C     1.4103    2.9828
            16  C6a C     2.1310    1.7448
            17  C1c C    -2.4897   -3.4793
            18  C1b C     2.1310    3.3931
            19  O6a O     2.1241    0.9207
            20  O6a O     2.8448    2.1552
            21  C6a C    -2.4897   -4.3069
            22  N1a N    -3.2069   -3.0690
            23  C6a C     2.1310    4.2207
            24  O6a O    -3.2069   -4.7172
            25  O6a O    -1.7759   -4.7172
            26  O6a O     2.8448    4.6310
            27  O6a O     1.4103    4.6310
BOND        26
            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     6  10 1
            10    6  11 2
            11    9  12 1
            12    9  13 2
            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   16  20 2
            20   17  21 1
            21   17  22 1
            22   18  23 1
            23   21  24 1
            24   21  25 2
            25   23  26 1
            26   23  27 2


entry: C05726
name: --- - R-S-Alanine
formula: C3H6NO2SR
kcf:
ATOM        8
            1   C1c C     0.1690   -0.0345
            2   C1b C    -0.7586    0.9655
            3   C6a C     1.5310   -0.0828
            4   N1a N    -0.2828   -1.6172
            5   S2a S    -2.1241    0.9655
            6   O6a O     2.1655   -1.2897
            7   O6a O     2.2552    1.0759
            8   R   R    -2.9552    0.0207
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1


entry: C05727
name: --- - Mercapturonate - R-S-Mercapturonate
formula: C5H8NO3SR
kcf:
ATOM        11
            1   C1c C    -0.1448    0.8517
            2   N1b N    -0.5966   -0.7310
            3   C1b C    -1.0690    1.8517
            4   C6a C     1.2172    0.8034
            5   C5a C     0.5621   -1.8897
            6   S2a S    -2.4379    1.8517
            7   O6a O     1.8517   -0.4034
            8   O6a O     1.9414    1.9621
            9   C1a C     2.2000   -1.8897
            10  O5a O    -0.2586   -3.3069
            11  R   R    -3.2655    0.9069
BOND        10
            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


entry: C05729
name: --- - R-S-Alanylglycine
formula: C5H9N2O3SR
kcf:
ATOM        12
            1   C5a C    -0.9000   -1.1379
            2   C1c C    -1.9000   -0.1379
            3   N1b N     0.1000   -0.1345
            4   O5a O    -0.9034   -2.5552
            5   C1b C    -1.9035    1.2793
            6   N1a N    -2.9000   -1.1414
            7   C1b C     1.1000   -1.1345
            8   S2a S    -0.6793    1.9897
            9   C6a C     2.1000   -0.1310
            10  R   R     0.6862    2.3586
            11  O6a O     3.4690   -0.4931
            12  O6a O     1.7310    1.2379
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     5   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 2


entry: C05730
name: --- - Glutathionylspermidine - N1-(gamma-L-Glutamyl-L-cysteinyl-glycyl)-spermidine
formula: C17H34N6O5S
kcf:
ATOM        29
            1   C1c C    -1.4172    0.0241
            2   N1b N    -1.9931   -0.3310
            3   C5a C    -0.8207   -0.2931
            4   C1b C    -1.4379    0.7034
            5   C5a C    -2.5897   -0.0103
            6   N1b N    -0.2448    0.0621
            7   O5a O    -0.8000   -0.9690
            8   S1a S    -0.8655    1.0586
            9   C1b C    -3.1655   -0.3690
            10  O5a O    -2.6103    0.6655
            11  C1b C     0.3517   -0.2552
            12  C1b C    -3.7621   -0.0483
            13  C5a C     0.9241    0.1000
            14  C1c C    -4.3345   -0.4069
            15  N1b N     1.5207   -0.2172
            16  O5a O     0.9034    0.7759
            17  C6a C    -4.9345   -0.0862
            18  N1a N    -4.3138   -1.0828
            19  C1b C     2.0966    0.1379
            20  O6a O    -5.4931   -0.4724
            21  O6a O    -4.9241    0.5897
            22  C1b C     2.6931   -0.1828
            23  C1b C     3.2690    0.1759
            24  N1b N     3.8655   -0.1448
            25  C1b C     4.4414    0.2138
            26  C1b C     5.0379   -0.1069
            27  C1b C     5.6103    0.2517
            28  C1b C     6.2069   -0.0690
            29  N1a N     6.7828    0.2897
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   14  18 1 #Down
            18   15  19 1
            19   17  20 1
            20   17  21 2
            21   19  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


entry: C05731
name: --- - 3-Ketosucrose - 3-Dehydro-alpha-D-glucosyl-beta-D-fructofuranoside
formula: C12H20O11
kcf:
ATOM        23
            1   C1z C     5.1609  -10.8578
            2   O2a O     4.5471  -11.4060
            3   O2x O     5.8505  -10.3612
            4   C1y C     5.4126  -11.6267
            5   C1b C     4.5816  -10.2681
            6   C1y C     3.8333  -11.8198
            7   C1y C     6.5161  -10.8440
            8   C1y C     6.2505  -11.6267
            9   O1a O     4.9264  -12.2991
            10  O1a O     3.8264  -10.6129
            11  O2x O     3.1092  -11.4060
            12  C1y C     3.8333  -12.6474
            13  C1b C     7.3057  -10.5957
            14  O1a O     6.7299  -12.3026
            15  C1y C     2.3988  -11.8233
            16  C5x C     3.1092  -13.0612
            17  O1a O     4.5436  -13.0612
            18  O1a O     7.8023  -11.2612
            19  C1y C     2.3988  -12.6474
            20  C1b C     1.6816  -11.4060
            21  O5x O     3.1092  -13.8888
            22  O1a O     1.6816  -13.0612
            23  O1a O     1.0505  -11.9440
BOND        24
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     6   2 1 #Down
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 1 #Down
            13    8  14 1 #Up
            14   11  15 1
            15   12  16 1
            16   12  17 1 #Down
            17   13  18 1
            18   15  19 1
            19   15  20 1 #Up
            20   16  21 2
            21   19  22 1 #Down
            22   20  23 1
            23    7   8 1
            24   16  19 1


entry: C05744
name: --- - Acetoacetyl-[acp] - Acetoacetyl-[acyl-carrier protein]
formula: C4H5O2SR
kcf:
ATOM        8
            1   C5a C     0.4345    0.0000
            2   C1b C    -0.2828   -0.4138
            3   S2a S     1.1517   -0.4103
            4   O5a O     0.4310    0.8310
            5   C5a C    -0.9966   -0.0034
            6   R   R     1.9759   -0.4103
            7   C1a C    -1.7138   -0.4207
            8   O5a O    -1.0035    0.8276
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     5   8 2


entry: C05745
name: --- - Butyryl-[acp] - Butyryl-[acyl-carrier protein]
formula: C4H7OSR
kcf:
ATOM        7
            1   C5a C     0.2931    0.1207
            2   C1b C    -0.4241   -0.2966
            3   S2a S     1.0103   -0.2931
            4   O5a O     0.2897    0.9483
            5   C1b C    -1.1414    0.1138
            6   R   R     1.8345   -0.2897
            7   C1a C    -1.8586   -0.3034
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1


entry: C05746
name: --- - 3-Oxohexanoyl-[acp] - 3-Oxohexanoyl-[acyl-carrier protein]
formula: C6H9O2SR
kcf:
ATOM        10
            1   C1b C     0.2759   -0.3724
            2   C5a C    -0.4448    0.0379
            3   C5a C     0.9897    0.0448
            4   C1b C    -1.1552   -0.3759
            5   O5a O    -0.4483    0.8690
            6   S2a S     1.7103   -0.3690
            7   O5a O     0.9862    0.8724
            8   C1b C    -1.8690    0.0379
            9   R   R     2.5345   -0.3690
            10  C1a C    -2.5862   -0.3759
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 2
            7     4   8 1
            8     6   9 1
            9     8  10 1


entry: C05747
formula: C6H11O2SR
name:
--- 
- (R)-3-Hydroxyhexanoyl-[acp]
- (R)-3-Hydroxyhexanoyl-[acyl-carrier protein]
- D-3-Hydroxyhexanoyl-[acp]
- D-3-Hydroxyhexanoyl-[acyl-carrier protein]

kcf:
ATOM        10
            1   C1b C     0.2793   -0.3724
            2   C1c C    -0.4414    0.0379
            3   C5a C     0.9897    0.0448
            4   C1b C    -1.1552   -0.3759
            5   O1a O    -0.4483    0.8690
            6   S2a S     1.7103   -0.3690
            7   O5a O     0.9862    0.8724
            8   C1b C    -1.8724    0.0379
            9   R   R     2.5379   -0.3690
            10  C1a C    -2.5862   -0.3759
BOND        9
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1 #Down
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     6   9 1
            9     8  10 1


entry: C05748
name: --- - trans-Hex-2-enoyl-[acp] - trans-Hex-2-enoyl-[acyl-carrier protein] - (2E)-Hexenoyl-[acp]
formula: C6H9OSR
kcf:
ATOM        9
            1   C5a C     0.9379    0.1414
            2   C2b C     0.2310   -0.2759
            3   S2a S     1.6586   -0.2724
            4   O5a O     0.9345    0.9690
            5   C2b C    -0.4897    0.1345
            6   R   R     2.4862   -0.2690
            7   C1b C    -1.2069   -0.2828
            8   C1b C    -1.9207    0.1345
            9   C1a C    -2.6345   -0.2828
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     3   6 1
            6     5   7 1
            7     7   8 1
            8     8   9 1


entry: C05749
name: --- - Hexanoyl-[acp] - Hexanoyl-[acyl-carrier protein]
formula: C6H11OSR
kcf:
ATOM        9
            1   C5a C     0.9414    0.1414
            2   C1b C     0.2276   -0.2759
            3   S2a S     1.6621   -0.2724
            4   O5a O     0.9345    0.9690
            5   C1b C    -0.4931    0.1345
            6   R   R     2.4862   -0.2724
            7   C1b C    -1.2069   -0.2793
            8   C1b C    -1.9172    0.1345
            9   C1a C    -2.6345   -0.2793
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     7   8 1
            8     8   9 1


entry: C05750
name: --- - 3-Oxooctanoyl-[acp] - 3-Oxooctanoyl-[acyl-carrier protein]
formula: C8H13O2SR
kcf:
ATOM        12
            1   C1b C     0.8862   -0.3448
            2   C5a C     0.1690    0.0690
            3   C5a C     1.6035    0.0724
            4   C1b C    -0.5483   -0.3483
            5   O5a O     0.1655    0.8966
            6   S2a S     2.3207   -0.3379
            7   O5a O     1.5966    0.9034
            8   C1b C    -1.2586    0.0690
            9   R   R     3.1448   -0.3379
            10  C1b C    -1.9759   -0.3483
            11  C1b C    -2.6931    0.0621
            12  C1a C    -3.4069   -0.3517
BOND        11
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     6   9 1
            9     8  10 1
            10   10  11 1
            11   11  12 1


entry: C05751
formula: C8H13OSR
name:
--- 
- trans-Oct-2-enoyl-[acp]
- trans-Oct-2-enoyl-[acyl-carrier protein]
- 2-Octenoyl-[acyl-carrier protein]
- (2E)-Octenoyl-[acp]

kcf:
ATOM        11
            1   C2b C     0.1828    0.1517
            2   C2b C     0.9000   -0.2621
            3   C1b C    -0.5310   -0.2655
            4   C5a C     1.6172    0.1552
            5   C1b C    -1.2448    0.1517
            6   S2a S     2.3345   -0.2586
            7   O5a O     1.6138    0.9828
            8   C1b C    -1.9621   -0.2655
            9   R   R     3.1586   -0.2586
            10  C1b C    -2.6793    0.1414
            11  C1a C    -3.3897   -0.2690
BOND        10
            1     1   2 2
            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     6   9 1
            9     8  10 1
            10   10  11 1


entry: C05752
name: --- - Octanoyl-[acp] - Octanoyl-[acyl-carrier protein]
formula: C8H15OSR
kcf:
ATOM        11
            1   C1b C     0.1828    0.1517
            2   C1b C     0.9000   -0.2621
            3   C1b C    -0.5310   -0.2655
            4   C5a C     1.6172    0.1552
            5   C1b C    -1.2448    0.1517
            6   S2a S     2.3345   -0.2586
            7   O5a O     1.6138    0.9828
            8   C1b C    -1.9621   -0.2655
            9   R   R     3.1586   -0.2586
            10  C1b C    -2.6793    0.1414
            11  C1a C    -3.3897   -0.2690
BOND        10
            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     6   9 1
            9     8  10 1
            10   10  11 1


entry: C05753
name: --- - 3-Oxodecanoyl-[acp] - 3-Oxodecanoyl-[acyl-carrier protein]
formula: C10H17O2SR
kcf:
ATOM        14
            1   C5a C     0.8069    0.0897
            2   C1b C     1.5276   -0.3241
            3   C1b C     0.0966   -0.3276
            4   O5a O     0.8034    0.9172
            5   C5a C     2.2414    0.0931
            6   C1b C    -0.6172    0.0897
            7   S2a S     2.9621   -0.3207
            8   O5a O     2.2379    0.9241
            9   C1b C    -1.3345   -0.3276
            10  R   R     3.7862   -0.3207
            11  C1b C    -2.0552    0.0793
            12  C1b C    -2.7655   -0.3310
            13  C1b C    -3.4828    0.0793
            14  C1a C    -4.2034   -0.3276
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     5   8 2
            8     6   9 1
            9     7  10 1
            10    9  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1


entry: C05754
name: --- - trans-Dec-2-enoyl-[acp] - trans-Dec-2-enoyl-[acyl-carrier protein] - (2E)-Decenoyl-[acp]
formula: C10H17OSR
kcf:
ATOM        13
            1   C2b C     1.5897   -0.2517
            2   C2b C     0.8690    0.1586
            3   C5a C     2.3034    0.1655
            4   C1b C     0.1586   -0.2552
            5   S2a S     3.0241   -0.2483
            6   O5a O     2.3000    0.9931
            7   C1b C    -0.5552    0.1586
            8   R   R     3.8483   -0.2483
            9   C1b C    -1.2724   -0.2552
            10  C1b C    -1.9931    0.1517
            11  C1b C    -2.7069   -0.2621
            12  C1b C    -3.4207    0.1517
            13  C1a C    -4.1414   -0.2552
BOND        12
            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     7   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1


entry: C05755
name: --- - Decanoyl-[acp] - Decanoyl-[acyl-carrier protein]
formula: C10H19OSR
kcf:
ATOM        13
            1   C1b C     1.5897   -0.2517
            2   C1b C     0.8690    0.1586
            3   C5a C     2.3034    0.1655
            4   C1b C     0.1586   -0.2552
            5   S2a S     3.0241   -0.2483
            6   O5a O     2.3000    0.9931
            7   C1b C    -0.5552    0.1586
            8   R   R     3.8483   -0.2483
            9   C1b C    -1.2724   -0.2552
            10  C1b C    -1.9931    0.1517
            11  C1b C    -2.7069   -0.2621
            12  C1b C    -3.4207    0.1517
            13  C1a C    -4.1414   -0.2552
BOND        12
            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     7   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1


entry: C05756
name: --- - 3-Oxododecanoyl-[acp] - 3-Oxododecanoyl-[acyl-carrier protein]
formula: C12H21O2SR
kcf:
ATOM        16
            1   C1b C     0.7552   -0.3138
            2   C5a C     1.4690    0.1034
            3   C1b C     0.0414    0.1034
            4   C1b C     2.1897   -0.3069
            5   O5a O     1.4655    0.9345
            6   C1b C    -0.6724   -0.3138
            7   C5a C     2.9035    0.1069
            8   C1b C    -1.3931    0.0966
            9   S2a S     3.6241   -0.3034
            10  O5a O     2.8966    0.9379
            11  C1b C    -2.1069   -0.3172
            12  R   R     4.4483   -0.3034
            13  C1b C    -2.8276    0.0966
            14  C1b C    -3.5448   -0.3138
            15  C1b C    -4.2655    0.1034
            16  C1a C    -4.9862   -0.3069
BOND        15
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 2
            10    8  11 1
            11    9  12 1
            12   11  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1


entry: C05757
formula: C12H23O2SR
name:
--- 
- (R)-3-Hydroxydodecanoyl-[acp]
- (R)-3-Hydroxydodecanoyl-[acyl-carrier protein]
- D-3-Hydroxydodecanoyl-[acp]
- D-3-Hydroxydodecanoyl-[acyl-carrier protein]

kcf:
ATOM        16
            1   C1b C     0.7552   -0.3138
            2   C1c C     1.4690    0.1034
            3   C1b C     0.0448    0.1034
            4   C1b C     2.1897   -0.3103
            5   O1a O     1.4655    0.9310
            6   C1b C    -0.6724   -0.3138
            7   C5a C     2.9035    0.1069
            8   C1b C    -1.3931    0.1000
            9   S2a S     3.6241   -0.3034
            10  O5a O     2.8966    0.9379
            11  C1b C    -2.1069   -0.3172
            12  R   R     4.4448   -0.3000
            13  C1b C    -2.8276    0.1000
            14  C1b C    -3.5483   -0.3138
            15  C1b C    -4.2655    0.1034
            16  C1a C    -4.9793   -0.3103
BOND        15
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1 #Down
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 2
            10    8  11 1
            11    9  12 1
            12   11  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1


entry: C05758
formula: C12H21OSR
name:
--- 
- trans-Dodec-2-enoyl-[acp]
- trans-Dodec-2-enoyl-[acyl-carrier protein]
- (2E)-Dodecenoyl-[acp]

kcf:
ATOM        15
            1   C1b C     0.8552   -0.2517
            2   C2b C     1.5655    0.1655
            3   C1b C     0.1379    0.1655
            4   C2b C     2.2862   -0.2448
            5   C1b C    -0.5759   -0.2517
            6   C5a C     3.0000    0.1690
            7   C1b C    -1.2966    0.1586
            8   S2a S     3.7207   -0.2414
            9   O5a O     2.9966    1.0000
            10  C1b C    -2.0069   -0.2552
            11  R   R     4.5448   -0.2414
            12  C1b C    -2.7276    0.1586
            13  C1b C    -3.4448   -0.2517
            14  C1b C    -4.1655    0.1655
            15  C1a C    -4.8862   -0.2448
BOND        14
            1     1   2 1
            2     1   3 1
            3     2   4 2
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     6   9 2
            9     7  10 1
            10    8  11 1
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1


entry: C05759
name: --- - 3-Oxotetradecanoyl-[acp] - 3-Oxotetradecanoyl-[acyl-carrier protein]
formula: C14H25O2SR
kcf:
ATOM        18
            1   C5a C     2.1448    0.1138
            2   C1b C     1.4276   -0.3034
            3   C1b C     2.8621   -0.2966
            4   O5a O     2.1379    0.9448
            5   C1b C     0.7172    0.1138
            6   C5a C     3.5793    0.1207
            7   C1b C     0.0000   -0.3034
            8   S2a S     4.2966   -0.2931
            9   O5a O     3.5690    0.9483
            10  C1b C    -0.7172    0.1069
            11  R   R     5.1207   -0.2931
            12  C1b C    -1.4345   -0.3069
            13  C1b C    -2.1517    0.1069
            14  C1b C    -2.8724   -0.3034
            15  C1b C    -3.5897    0.1138
            16  C1b C    -4.3103   -0.2966
            17  C1b C    -5.0310    0.1207
            18  C1a C    -5.7483   -0.2931
BOND        17
            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 2
            9     7  10 1
            10    8  11 1
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1


entry: C05760
formula: C14H25OSR
name:
--- 
- trans-Tetradec-2-enoyl-[acp]
- trans-Tetradec-2-enoyl-[acyl-carrier protein]
- (2E)-Tetradecenoyl-[acp]

kcf:
ATOM        17
            1   C1b C     1.5552   -0.2448
            2   C2b C     2.2690    0.1690
            3   C1b C     0.8414    0.1690
            4   C2b C     2.9862   -0.2414
            5   C1b C     0.1241   -0.2448
            6   C5a C     3.7034    0.1759
            7   C1b C    -0.5931    0.1621
            8   S2a S     4.4207   -0.2379
            9   O5a O     3.6966    1.0035
            10  C1b C    -1.3069   -0.2517
            11  R   R     5.2448   -0.2379
            12  C1b C    -2.0241    0.1621
            13  C1b C    -2.7448   -0.2448
            14  C1b C    -3.4621    0.1690
            15  C1b C    -4.1828   -0.2414
            16  C1b C    -4.9034    0.1759
            17  C1a C    -5.6207   -0.2379
BOND        16
            1     1   2 1
            2     1   3 1
            3     2   4 2
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     6   9 2
            9     7  10 1
            10    8  11 1
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1


entry: C05761
formula: C14H27OSR
name:
--- 
- Tetradecanoyl-[acp]
- Tetradecanoyl-[acyl-carrier protein]
- Myristoyl-[acyl-carrier protein]

kcf:
ATOM        17
            1   C1b C     1.5552   -0.2448
            2   C1b C     2.2690    0.1690
            3   C1b C     0.8414    0.1690
            4   C1b C     2.9862   -0.2414
            5   C1b C     0.1241   -0.2448
            6   C5a C     3.7034    0.1759
            7   C1b C    -0.5931    0.1621
            8   S2a S     4.4207   -0.2379
            9   O5a O     3.6966    1.0035
            10  C1b C    -1.3103   -0.2517
            11  R   R     5.2448   -0.2379
            12  C1b C    -2.0241    0.1621
            13  C1b C    -2.7448   -0.2448
            14  C1b C    -3.4621    0.1690
            15  C1b C    -4.1828   -0.2414
            16  C1b C    -4.9034    0.1759
            17  C1a C    -5.6207   -0.2379
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     6   9 2
            9     7  10 1
            10    8  11 1
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1


entry: C05762
name: --- - 3-Oxohexadecanoyl-[acp] - 3-Oxohexadecanoyl-[acyl-carrier protein]
formula: C16H29O2SR
kcf:
ATOM        20
            1   C1b C     2.1069   -0.2931
            2   C1b C     1.3931    0.1207
            3   C5a C     2.8172    0.1207
            4   C1b C     0.6828   -0.2931
            5   C1b C     3.5379   -0.2897
            6   O5a O     2.8138    0.9483
            7   C1b C    -0.0379    0.1172
            8   C5a C     4.2483    0.1276
            9   C1b C    -0.7483   -0.2966
            10  S2a S     4.9655   -0.2862
            11  O5a O     4.2414    0.9552
            12  C1b C    -1.4655    0.1172
            13  R   R     5.7897   -0.2862
            14  C1b C    -2.1828   -0.2931
            15  C1b C    -2.9000    0.1207
            16  C1b C    -3.6207   -0.2897
            17  C1b C    -4.3345    0.1276
            18  C1b C    -5.0517   -0.2862
            19  C1b C    -5.7690    0.1310
            20  C1a C    -6.4862   -0.2793
BOND        19
            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     7   9 1
            9     8  10 1
            10    8  11 2
            11    9  12 1
            12   10  13 1
            13   12  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


entry: C05763
formula: C16H29OSR
name:
--- 
- trans-Hexadec-2-enoyl-[acp]
- trans-Hexadec-2-enoyl-[acyl-carrier protein]
- (2E)-Hexadecenoyl-[acp]

kcf:
ATOM        19
            1   C1b C     1.5414    0.1724
            2   C1b C     0.8310   -0.2414
            3   C1b C     2.2552   -0.2414
            4   C1b C     0.1103    0.1655
            5   C2b C     2.9655    0.1724
            6   C1b C    -0.6000   -0.2483
            7   C2b C     3.6862   -0.2379
            8   C1b C    -1.3172    0.1655
            9   C5a C     4.3966    0.1759
            10  C1b C    -2.0345   -0.2414
            11  S2a S     5.1138   -0.2345
            12  O5a O     4.3897    1.0035
            13  C1b C    -2.7517    0.1724
            14  R   R     5.9379   -0.2345
            15  C1b C    -3.4690   -0.2379
            16  C1b C    -4.1862    0.1759
            17  C1b C    -4.9069   -0.2345
            18  C1b C    -5.6207    0.1828
            19  C1a C    -6.3379   -0.2310
BOND        18
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 2
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 2
            12   10  13 1
            13   11  14 1
            14   13  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1


entry: C05764
name: --- - Hexadecanoyl-[acp] - Hexadecanoyl-[acyl-carrier protein]
formula: C16H31OSR
kcf:
ATOM        19
            1   C1b C     1.5414    0.1724
            2   C1b C     0.8310   -0.2414
            3   C1b C     2.2552   -0.2414
            4   C1b C     0.1103    0.1655
            5   C1b C     2.9655    0.1724
            6   C1b C    -0.6000   -0.2483
            7   C1b C     3.6862   -0.2379
            8   C1b C    -1.3172    0.1655
            9   C5a C     4.3966    0.1759
            10  C1b C    -2.0345   -0.2414
            11  S2a S     5.1138   -0.2345
            12  O5a O     4.3897    1.0035
            13  C1b C    -2.7517    0.1724
            14  R   R     5.9379   -0.2345
            15  C1b C    -3.4690   -0.2379
            16  C1b C    -4.1862    0.1759
            17  C1b C    -4.9069   -0.2345
            18  C1b C    -5.6207    0.1828
            19  C1a C    -6.3379   -0.2310
BOND        18
            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    9  12 2
            12   10  13 1
            13   11  14 1
            14   13  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1


entry: C05765
name: --- - L-Glutamyl 1-phosphate - alpha-L-Glutamyl phosphate
formula: C5H10NO7P
kcf:
ATOM        14
            1   C7a C     0.4310    0.3828
            2   C1c C    -0.2000    0.0138
            3   O7a O     0.9828    0.0172
            4   O7a O     0.4276    1.1172
            5   C1b C    -0.8345    0.3793
            6   N1a N    -0.2069   -0.7207
            7   P1b P     1.7103   -0.5172
            8   C1b C    -1.4621    0.0138
            9   O1c O     1.6897   -1.3966
            10  O1c O     2.3241   -0.9241
            11  O3b O     2.0793    0.1345
            12  C6a C    -2.1000    0.3759
            13  O6a O    -2.7345    0.0103
            14  O6a O    -2.1069    1.1103
BOND        13
            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     5   8 1
            8     7   9 1
            9     7  10 1
            10    7  11 2
            11    8  12 1
            12   12  13 1
            13   12  14 2


entry: C05766
name: --- - Uroporphyrinogen I
formula: C40H44N4O16
kcf:
ATOM        60
            1   C8y C    -1.3552    1.8759
            2   C8y C    -1.8897    1.3517
            3   C8y C    -0.6897    1.5241
            4   C1b C    -1.3414    2.6241
            5   C8y C    -1.5552    0.6759
            6   C1b C    -2.6414    1.3586
            7   C1x C    -0.0069    1.7828
            8   N4x N    -0.8138    0.7862
            9   C1b C    -1.9897    3.0103
            10  C1x C    -1.9103   -0.0172
            11  C6a C    -3.0138    2.0103
            12  C8y C     0.6586    1.5035
            13  C6a C    -1.9724    3.7586
            14  C8y C    -1.5552   -0.7000
            15  O6a O    -3.7655    2.0103
            16  O6a O    -2.6345    2.6586
            17  C8y C     1.3069    1.8862
            18  N4x N     0.8172    0.7690
            19  O6a O    -2.6138    4.1483
            20  O6a O    -1.3138    4.1207
            21  C8y C    -1.8931   -1.3724
            22  N4x N    -0.8103   -0.8138
            23  C8y C     1.8621    1.3862
            24  C1b C     1.3035    2.6379
            25  C8y C     1.5621    0.6966
            26  C8y C    -1.3586   -1.8966
            27  C1b C    -2.6414   -1.3828
            28  C8y C    -0.6897   -1.5552
            29  C1b C     2.6103    1.3897
            30  C6a C     1.9517    3.0138
            31  C1x C     1.8448    0.0034
            32  C1b C    -1.3655   -2.6448
            33  C1b C    -3.0035   -2.0414
            34  C1x C    -0.0069   -1.8069
            35  C1b C     2.9862    2.0414
            36  O6a O     1.9483    3.7690
            37  O6a O     2.6000    2.6379
            38  C8y C     1.5448   -0.6897
            39  C6a C    -2.0207   -3.0172
            40  C6a C    -3.7552   -2.0483
            41  C8y C     0.6655   -1.5241
            42  C6a C     3.7345    2.0414
            43  C8y C     1.8655   -1.3690
            44  N4x N     0.8000   -0.7862
            45  O6a O    -2.0241   -3.7724
            46  O6a O    -2.6655   -2.6310
            47  O6a O    -4.1172   -2.7069
            48  O6a O    -4.1345   -1.4034
            49  C8y C     1.3241   -1.8828
            50  O6a O     4.1069    2.6966
            51  O6a O     4.1069    1.3931
            52  C1b C     2.6172   -1.3828
            53  C1b C     1.3966   -2.6276
            54  C6a C     2.9828   -2.0379
            55  C1b C     2.0828   -2.9379
            56  O6a O     3.7379   -2.0448
            57  O6a O     2.5931   -2.6828
            58  C6a C     2.1517   -3.6862
            59  O6a O     2.8379   -3.9931
            60  O6a O     1.5379   -4.1138
BOND        64
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    9  13 1
            13   10  14 1
            14   11  15 1
            15   11  16 2
            16   12  17 2
            17   12  18 1
            18   13  19 1
            19   13  20 2
            20   14  21 2
            21   14  22 1
            22   17  23 1
            23   17  24 1
            24   18  25 1
            25   21  26 1
            26   21  27 1
            27   22  28 1
            28   23  29 1
            29   24  30 1
            30   25  31 1
            31   26  32 1
            32   27  33 1
            33   28  34 1
            34   29  35 1
            35   30  36 1
            36   30  37 2
            37   31  38 1
            38   32  39 1
            39   33  40 1
            40   34  41 1
            41   35  42 1
            42   38  43 2
            43   38  44 1
            44   39  45 1
            45   39  46 2
            46   40  47 1
            47   40  48 2
            48   41  49 2
            49   42  50 1
            50   42  51 2
            51   43  52 1
            52   49  53 1
            53   52  54 1
            54   53  55 1
            55   54  56 1
            56   54  57 2
            57   55  58 1
            58   58  59 1
            59   58  60 2
            60    5   8 1
            61   23  25 2
            62   26  28 2
            63   41  44 1
            64   43  49 1


entry: C05767
name: --- - Uroporphyrin I
formula: C40H38N4O16
kcf:
ATOM        60
            1   C8y C    -1.3552    1.8759
            2   C8y C    -1.8897    1.3517
            3   C8y C    -0.6897    1.5241
            4   C1b C    -1.3414    2.6241
            5   C8y C    -1.5552    0.6759
            6   C1b C    -2.6414    1.3586
            7   C8x C    -0.0069    1.7828
            8   N4x N    -0.8138    0.7862
            9   C1b C    -1.9897    3.0103
            10  C8x C    -1.9103   -0.0172
            11  C6a C    -3.0138    2.0103
            12  C8y C     0.6586    1.5035
            13  C6a C    -1.9724    3.7586
            14  C8y C    -1.5552   -0.7000
            15  O6a O    -3.7655    2.0103
            16  O6a O    -2.6345    2.6586
            17  C8y C     1.3069    1.8862
            18  N5x N     0.8172    0.7690
            19  O6a O    -2.6138    4.1483
            20  O6a O    -1.3138    4.1207
            21  C8y C    -1.8931   -1.3724
            22  N5x N    -0.8103   -0.8138
            23  C8y C     1.8621    1.3862
            24  C1b C     1.3035    2.6379
            25  C8y C     1.5621    0.6966
            26  C8y C    -1.3586   -1.8966
            27  C1b C    -2.6414   -1.3828
            28  C8y C    -0.6897   -1.5552
            29  C1b C     2.6103    1.3897
            30  C6a C     1.9517    3.0138
            31  C8x C     1.8448    0.0034
            32  C1b C    -1.3655   -2.6448
            33  C1b C    -3.0035   -2.0414
            34  C8x C    -0.0069   -1.8069
            35  C1b C     2.9862    2.0414
            36  O6a O     1.9483    3.7690
            37  O6a O     2.6000    2.6379
            38  C8y C     1.5448   -0.6897
            39  C6a C    -2.0207   -3.0172
            40  C6a C    -3.7552   -2.0483
            41  C8y C     0.6655   -1.5241
            42  C6a C     3.7345    2.0414
            43  C8y C     1.8655   -1.3690
            44  N4x N     0.8000   -0.7862
            45  O6a O    -2.0241   -3.7724
            46  O6a O    -2.6655   -2.6310
            47  O6a O    -4.1172   -2.7069
            48  O6a O    -4.1345   -1.4034
            49  C8y C     1.3241   -1.8828
            50  O6a O     4.1069    2.6966
            51  O6a O     4.1069    1.3931
            52  C1b C     2.6172   -1.3828
            53  C1b C     1.3966   -2.6276
            54  C6a C     2.9828   -2.0379
            55  C1b C     2.0828   -2.9379
            56  O6a O     3.7379   -2.0448
            57  O6a O     2.5931   -2.6828
            58  C6a C     2.1517   -3.6862
            59  O6a O     2.8379   -3.9931
            60  O6a O     1.5379   -4.1138
BOND        64
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 2
            12    9  13 1
            13   10  14 2
            14   11  15 1
            15   11  16 2
            16   12  17 1
            17   12  18 1
            18   13  19 1
            19   13  20 2
            20   14  21 1
            21   14  22 1
            22   17  23 2
            23   17  24 1
            24   18  25 2
            25   21  26 2
            26   21  27 1
            27   22  28 2
            28   23  29 1
            29   24  30 1
            30   25  31 1
            31   26  32 1
            32   27  33 1
            33   28  34 1
            34   29  35 1
            35   30  36 1
            36   30  37 2
            37   31  38 2
            38   32  39 1
            39   33  40 1
            40   34  41 2
            41   35  42 1
            42   38  43 1
            43   38  44 1
            44   39  45 1
            45   39  46 2
            46   40  47 1
            47   40  48 2
            48   41  49 1
            49   42  50 1
            50   42  51 2
            51   43  52 1
            52   49  53 1
            53   52  54 1
            54   53  55 1
            55   54  56 1
            56   54  57 2
            57   55  58 1
            58   58  59 1
            59   58  60 2
            60    5   8 1
            61   23  25 1
            62   26  28 1
            63   41  44 1
            64   43  49 2


entry: C05768
name: --- - Coproporphyrinogen I
formula: C36H44N4O8
kcf:
ATOM        48
            1   C8y C     0.6621   -1.5345
            2   C8y C     1.3241   -1.8966
            3   C1x C    -0.0138   -1.8207
            4   N4x N     0.7966   -0.7931
            5   C8y C     1.8724   -1.3793
            6   C1b C     1.3966   -2.6448
            7   C8y C    -0.7000   -1.5621
            8   C8y C     1.5448   -0.6966
            9   C1a C     2.6241   -1.3897
            10  C1b C     2.0862   -2.9586
            11  C8y C    -1.3724   -1.9103
            12  N4x N    -0.8207   -0.8172
            13  C1x C     1.8483    0.0034
            14  C6a C     2.1586   -3.7069
            15  C8y C    -1.9069   -1.3793
            16  C1a C    -1.3793   -2.6655
            17  C8y C    -1.5690   -0.7069
            18  C8y C     1.5655    0.7000
            19  O6a O     2.8483   -4.0207
            20  O6a O     1.5414   -4.1414
            21  C1b C    -2.6586   -1.3931
            22  C1x C    -1.9241   -0.0172
            23  C8y C     1.8690    1.3931
            24  N4x N     0.8138    0.7724
            25  C1b C    -3.0276   -2.0517
            26  C8y C    -1.5690    0.6793
            27  C8y C     1.3069    1.8931
            28  C1b C     2.6207    1.3966
            29  C8y C     0.6552    1.5103
            30  C6a C    -3.7828   -2.0586
            31  C8y C    -1.9069    1.3586
            32  N4x N    -0.8241    0.7897
            33  C1a C     1.3035    2.6483
            34  C1b C     2.9966    2.0517
            35  C1x C    -0.0138    1.7966
            36  O6a O    -4.1483   -2.7207
            37  O6a O    -4.1621   -1.4138
            38  C8y C    -1.3690    1.8828
            39  C1a C    -2.6621    1.3655
            40  C8y C    -0.7000    1.5310
            41  C6a C     3.7483    2.0517
            42  C1b C    -1.3586    2.6379
            43  O6a O     4.1241    2.7069
            44  O6a O     4.1241    1.4000
            45  C1b C    -2.0035    3.0241
            46  C6a C    -1.9897    3.7793
            47  O6a O    -2.6379    4.1690
            48  O6a O    -1.3310    4.1414
BOND        52
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 2
            11    7  12 1
            12    8  13 1
            13   10  14 1
            14   11  15 1
            15   11  16 1
            16   12  17 1
            17   13  18 1
            18   14  19 1
            19   14  20 2
            20   15  21 1
            21   17  22 1
            22   18  23 2
            23   18  24 1
            24   21  25 1
            25   22  26 1
            26   23  27 1
            27   23  28 1
            28   24  29 1
            29   25  30 1
            30   26  31 2
            31   26  32 1
            32   27  33 1
            33   28  34 1
            34   29  35 1
            35   30  36 1
            36   30  37 2
            37   31  38 1
            38   31  39 1
            39   32  40 1
            40   34  41 1
            41   38  42 1
            42   41  43 1
            43   41  44 2
            44   42  45 1
            45   45  46 1
            46   46  47 1
            47   46  48 2
            48    5   8 2
            49   15  17 2
            50   27  29 2
            51   35  40 1
            52   38  40 2


entry: C05769
name: --- - Coproporphyrin I
formula: C36H38N4O8
kcf:
ATOM        48
            1   C8y C     1.5655    0.7000
            2   C8y C     1.8690    1.3931
            3   C8x C     1.8483    0.0034
            4   N5x N     0.8138    0.7724
            5   C8y C     1.3069    1.8931
            6   C1b C     2.6207    1.3966
            7   C8y C     1.5448   -0.6966
            8   C8y C     0.6552    1.5103
            9   C1a C     1.3035    2.6483
            10  C1b C     2.9966    2.0517
            11  C8y C     1.8724   -1.3793
            12  N4x N     0.7966   -0.7931
            13  C8x C    -0.0138    1.7966
            14  C6a C     3.7483    2.0517
            15  C8y C     1.3241   -1.8966
            16  C1a C     2.6241   -1.3897
            17  C8y C     0.6621   -1.5345
            18  C8y C    -0.7000    1.5310
            19  O6a O     4.1241    2.7069
            20  O6a O     4.1241    1.4000
            21  C1b C     1.3966   -2.6448
            22  C8x C    -0.0138   -1.8207
            23  C8y C    -1.3690    1.8828
            24  N4x N    -0.8241    0.7897
            25  C1b C     2.0862   -2.9586
            26  C8y C    -0.7000   -1.5621
            27  C8y C    -1.9069    1.3586
            28  C1b C    -1.3586    2.6379
            29  C8y C    -1.5690    0.6793
            30  C6a C     2.1586   -3.7069
            31  C8y C    -1.3724   -1.9103
            32  N5x N    -0.8207   -0.8172
            33  C1a C    -2.6621    1.3655
            34  C1b C    -2.0035    3.0241
            35  C8x C    -1.9241   -0.0172
            36  O6a O     2.8483   -4.0207
            37  O6a O     1.5414   -4.1414
            38  C8y C    -1.9069   -1.3793
            39  C1a C    -1.3793   -2.6655
            40  C8y C    -1.5690   -0.7069
            41  C6a C    -1.9897    3.7793
            42  C1b C    -2.6586   -1.3931
            43  O6a O    -2.6379    4.1690
            44  O6a O    -1.3310    4.1414
            45  C1b C    -3.0276   -2.0517
            46  C6a C    -3.7828   -2.0586
            47  O6a O    -4.1483   -2.7207
            48  O6a O    -4.1621   -1.4138
BOND        52
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 1
            12    8  13 2
            13   10  14 1
            14   11  15 2
            15   11  16 1
            16   12  17 1
            17   13  18 1
            18   14  19 1
            19   14  20 2
            20   15  21 1
            21   17  22 2
            22   18  23 2
            23   18  24 1
            24   21  25 1
            25   22  26 1
            26   23  27 1
            27   23  28 1
            28   24  29 1
            29   25  30 1
            30   26  31 1
            31   26  32 2
            32   27  33 1
            33   28  34 1
            34   29  35 1
            35   30  36 1
            36   30  37 2
            37   31  38 2
            38   31  39 1
            39   32  40 1
            40   34  41 1
            41   38  42 1
            42   41  43 1
            43   41  44 2
            44   42  45 1
            45   45  46 1
            46   46  47 1
            47   46  48 2
            48    5   8 1
            49   15  17 1
            50   27  29 2
            51   35  40 2
            52   38  40 1


entry: C05770
name: --- - Coproporphyrin III
formula: C36H38N4O8
kcf:
ATOM        48
            1   C8y C     0.4207   -1.3862
            2   C8y C     1.0828   -1.7448
            3   C8x C    -0.2552   -1.6724
            4   N4x N     0.5552   -0.6448
            5   C8y C     1.6310   -1.2276
            6   C1b C     1.0931   -2.5000
            7   C8y C    -0.9414   -1.4138
            8   C8y C     1.3035   -0.5483
            9   C1a C     2.3828   -1.2414
            10  C1b C     1.7517   -2.8690
            11  C8y C    -1.6138   -1.7621
            12  N5x N    -1.0621   -0.6690
            13  C8x C     1.6069    0.1517
            14  C6a C     1.7552   -3.6241
            15  C8y C    -2.1483   -1.2310
            16  C1b C    -1.6207   -2.5138
            17  C8y C    -1.8103   -0.5552
            18  C8y C     1.3241    0.8517
            19  O6a O     2.4172   -3.9931
            20  O6a O     1.1103   -4.0034
            21  C1a C    -2.9000   -1.2414
            22  C1b C    -0.9517   -2.8862
            23  C8x C    -2.1655    0.1310
            24  C8y C     1.6276    1.5414
            25  N5x N     0.5724    0.9241
            26  C6a C    -0.9483   -3.6379
            27  C8y C    -1.8103    0.8276
            28  C8y C     1.0621    2.0414
            29  C1b C     2.3793    1.5448
            30  C8y C     0.4138    1.6586
            31  O6a O    -0.2897   -4.0138
            32  O6a O    -1.6035   -4.0172
            33  N4x N    -1.0655    0.9379
            34  C8y C    -2.1483    1.5103
            35  C1a C     1.0586    2.8000
            36  C1b C     2.7552    2.2034
            37  C8x C    -0.2552    1.9448
            38  C8y C    -0.9414    1.6828
            39  C8y C    -1.6138    2.0345
            40  C1a C    -2.9035    1.5138
            41  C6a C     3.5069    2.2034
            42  C1b C    -1.6000    2.7862
            43  O6a O     3.8828    2.8552
            44  O6a O     3.8828    1.5483
            45  C1b C    -2.2448    3.1759
            46  C6a C    -2.2310    3.9276
            47  O6a O    -2.8793    4.3172
            48  O6a O    -1.5724    4.2897
BOND        52
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 2
            12    8  13 2
            13   10  14 1
            14   11  15 2
            15   11  16 1
            16   12  17 1
            17   13  18 1
            18   14  19 1
            19   14  20 2
            20   15  21 1
            21   16  22 1
            22   17  23 2
            23   18  24 1
            24   18  25 2
            25   22  26 1
            26   23  27 1
            27   24  28 2
            28   24  29 1
            29   25  30 1
            30   26  31 1
            31   26  32 2
            32   27  33 1
            33   27  34 2
            34   28  35 1
            35   29  36 1
            36   30  37 2
            37   33  38 1
            38   34  39 1
            39   34  40 1
            40   36  41 1
            41   39  42 1
            42   41  43 1
            43   41  44 2
            44   42  45 1
            45   45  46 1
            46   46  47 1
            47   46  48 2
            48    5   8 1
            49   15  17 1
            50   28  30 1
            51   37  38 1
            52   38  39 2


entry: C05771
name: --- - 1-Aminopropan-2-ol
formula: C3H9NO
kcf:
ATOM        5
            1   C1c C    -0.2586    0.0000
            2   C1b C     0.3897   -0.3793
            3   C1a C    -0.9103   -0.3793
            4   O1a O    -0.2621    0.7552
            5   N1a N     1.0414    0.0000
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1


entry: C05772
name: --- - Precorrin 3A
formula: C43H50N4O16
kcf:
ATOM        63
            1   C1z C    -2.1138    1.4862
            2   C2y C    -1.7379    0.7345
            3   C1y C    -1.5172    2.0690
            4   C1b C    -2.9448    1.4897
            5   C1a C    -2.4241    2.2517
            6   C2y C    -2.1345   -0.0276
            7   N1x N    -0.9138    0.8621
            8   C2y C    -0.7793    1.6759
            9   C1b C    -1.5035    2.8966
            10  C6a C    -3.3517    2.2103
            11  C8y C    -1.7379   -0.7862
            12  C1a C    -2.9586   -0.0310
            13  C2x C    -0.0241    1.9586
            14  C1b C    -2.2172    3.3138
            15  O6a O    -4.1828    2.2172
            16  O6a O    -2.9345    2.9276
            17  C8y C    -2.1172   -1.5276
            18  N4x N    -0.9172   -0.9069
            19  C2y C     0.7138    1.6483
            20  C6a C    -2.2103    4.1448
            21  C8y C    -1.5172   -2.1034
            22  C1b C    -2.9310   -1.6655
            23  C8y C    -0.7862   -1.7276
            24  C1z C     1.4276    2.0724
            25  N2x N     0.8897    0.8379
            26  O6a O    -2.9207    4.5655
            27  O6a O    -1.4862    4.5552
            28  C1b C    -1.5276   -2.9345
            29  C6a C    -3.2172   -2.4379
            30  C1x C    -0.0241   -2.0103
            31  C1y C     2.0483    1.5241
            32  C1b C     1.4241    2.9103
            33  C1a C     0.6310    2.2793
            34  C2y C     1.7138    0.7621
            35  C1b C    -2.2517   -3.3517
            36  O6a O    -4.0310   -2.5759
            37  O6a O    -2.6931   -3.0759
            38  C8y C     0.7207   -1.7000
            39  C1b C     2.8759    1.5276
            40  C6a C     2.1414    3.3241
            41  C2x C     2.0241   -0.0069
            42  C6a C    -2.2552   -4.1828
            43  C8y C     1.4448   -2.0897
            44  N4x N     0.8724   -0.8862
            45  C1b C     3.2828    2.2483
            46  O6a O     2.1379    4.1517
            47  O6a O     2.8621    2.9138
            48  C8y C     1.6931   -0.7724
            49  O6a O    -2.9724   -4.5931
            50  O6a O    -1.5414   -4.6000
            51  C8y C     2.0517   -1.5276
            52  C1b C     1.5276   -2.9138
            53  C6a C     4.1138    2.2517
            54  C1b C     2.8517   -1.3069
            55  C1b C     2.2828   -3.2586
            56  O6a O     4.5241    2.9724
            57  O6a O     4.5345    1.5345
            58  C6a C     3.4379   -1.8862
            59  C6a C     2.3621   -4.0862
            60  O6a O     4.2379   -1.6690
            61  O6a O     3.2310   -2.6897
            62  O6a O     1.6828   -4.5621
            63  O6a O     3.1241   -4.4276
BOND        67
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1 #Down
            5     2   6 2
            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    8  13 2
            13    9  14 1
            14   10  15 1
            15   10  16 2
            16   11  17 2
            17   11  18 1
            18   13  19 1
            19   14  20 1
            20   17  21 1
            21   17  22 1
            22   18  23 1
            23   19  24 1
            24   19  25 2
            25   20  26 1
            26   20  27 2
            27   21  28 1
            28   22  29 1
            29   23  30 1
            30   24  31 1
            31   24  32 1 #Up
            32   24  33 1 #Down
            33   25  34 1
            34   28  35 1
            35   29  36 1
            36   29  37 2
            37   30  38 1
            38   31  39 1 #Down
            39   32  40 1
            40   34  41 2
            41   35  42 1
            42   38  43 2
            43   38  44 1
            44   39  45 1
            45   40  46 1
            46   40  47 2
            47   41  48 1
            48   42  49 1
            49   42  50 2
            50   43  51 1
            51   43  52 1
            52   45  53 1
            53   51  54 1
            54   52  55 1
            55   53  56 1
            56   53  57 2
            57   54  58 1
            58   55  59 1
            59   58  60 1
            60   58  61 2
            61   59  62 1
            62   59  63 2
            63    7   8 1
            64   21  23 2
            65   31  34 1
            66   44  48 1
            67   48  51 2


entry: C05773
name: --- - Cobyrinate - Cobyrinic acid
formula: C45H59CoN4O14
kcf:
ATOM        64
            1   C2y C     4.3308  -10.5700
            2   C1y C     3.6088  -10.1852
            3   C2y C     5.0776  -10.2915
            4   N1y N     4.2004  -11.3713
            5   C1z C     3.0171  -10.7597
            6   C1b C     3.6192   -9.3701
            7   C2y C     5.8030  -10.5976
            8   C1z C     3.3922  -11.4989
            9   C1b C     2.1444  -10.2895
            10  C1a C     2.3568   -8.9067
            11  C1b C     2.9137   -8.9571
            12  C1z C     6.5043  -10.1818
            13  N2x N     5.9748  -11.3955
            14  C1y C     3.3957  -12.9943
            15  C6a C     1.3084  -10.5814
            16  C6a C     2.9240   -8.1449
            17  C1y C     7.1167  -10.7252
            18  C1b C     6.5009   -9.3564
            19  C1a C     7.2828   -9.7832
            20  C2y C     6.7864  -11.4713
            21  O6a O     1.3516  -11.3328
            22  O6a O     0.5589  -10.0808
            23  O6a O     2.5179   -7.4113
            24  O6a O     3.6364   -7.7434
            25  C1b C     7.9318  -10.7218
            26  C6a C     7.2098   -8.9468
            27  C2x C     7.0926  -12.2278
            28  C1y C     3.0171  -13.7311
            29  N2x N     4.1970  -13.1153
            30  C1b C     8.3345  -10.0094
            31  O6a O     7.2098   -8.1351
            32  O6a O     7.9180   -9.3529
            33  C2y C     6.7657  -12.9808
            34  C1z C     3.6054  -14.2951
            35  C1b C     2.2158  -13.8614
            36  C2y C     4.3274  -13.9235
            37  C6a C     9.1530  -10.0025
            38  C1z C     7.1202  -13.7277
            39  N2x N     5.9575  -13.0946
            40  C1b C     3.5985  -15.1137
            41  C6a C     1.9304  -14.6213
            42  C2y C     5.0776  -14.2020
            43  O6a O     9.5551   -9.2943
            44  O6a O     9.5654  -10.7114
            45  C1y C     6.5250  -14.2814
            46  C1a C     7.9451  -13.7486
            47  C2y C     5.8099  -13.8959
            48  C1b C     2.8834  -15.5226
            49  O6a O     1.1291  -14.7593
            50  O6a O     2.4461  -15.2510
            51  C1b C     6.5293  -15.0346
            52  C6a C     2.8800  -16.3446
            53  C1b C     7.3504  -15.4337
            54  O6a O     2.1745  -16.7473
            55  O6a O     3.5812  -16.7542
            56  C6a C     7.3221  -16.2904
            57  O6a O     6.8137  -16.7954
            58  O6a O     8.1967  -16.6651
            59  Z   Co    5.0292  -12.2834 #+
            60  C1a C     4.0125  -15.0042
            61  C1a C     2.6875  -11.9167
            62  C1a C     5.0943  -15.0268
            63  C1a C     5.0951   -9.4667
            64  C1a C     7.5250  -14.4376
BOND        68
            1     5   9 1 #Up
            2     5  10 1 #Down
            3     6  11 1
            4     7  12 1
            5     7  13 2
            6     8  14 1
            7     9  15 1
            8    11  16 1
            9    12  17 1
            10   12  18 1 #Up
            11   12  19 1 #Down
            12   13  20 1
            13   15  21 1
            14   15  22 2
            15   16  23 1
            16   16  24 2
            17   17  25 1 #Down
            18   18  26 1
            19   20  27 2
            20   14  28 1
            21   14  29 1
            22   25  30 1
            23   26  31 1
            24   26  32 2
            25   27  33 1
            26   28  34 1
            27   28  35 1 #Up
            28   29  36 2
            29   30  37 1
            30   33  38 1
            31   33  39 2
            32   34  40 1 #Down
            33   35  41 1
            34   36  42 1
            35   37  43 1
            36   37  44 2
            37   38  45 1
            38   38  46 1
            39   39  47 1
            40   40  48 1
            41   41  49 1
            42   41  50 2
            43   45  51 1 #Down
            44   48  52 1
            45   51  53 1
            46   52  54 1
            47   52  55 2
            48   53  56 1
            49   56  57 1
            50   56  58 2
            51    5   8 1
            52   17  20 1
            53   34  36 1
            54   42  47 2
            55   45  47 1
            56    1   2 1
            57    1   3 2
            58   34  60 1 #Up
            59    1   4 1
            60    2   5 1
            61    4  59 1
            62    8  61 1 #Down
            63    2   6 1 #Down
            64   42  62 1
            65    3   7 1
            66    3  63 1
            67    4   8 1
            68   38  64 1


entry: C05774
name: --- - Cobinamide
formula: C48H75CoN11O8
kcf:
ATOM        68
            1   Z   Co    0.4310   -0.1586 #2+
            2   N1y N     1.2655    0.6690
            3   N1y N    -0.4310    0.7103
            4   N1y N     1.3310   -0.7793
            5   N1y N    -0.4241   -0.8241
            6   C1z C     1.0793    1.4897
            7   C2y C     2.0310    0.6724
            8   C1y C    -0.3138    1.4828
            9   C2y C    -1.1966    0.5862
            10  C2y C     2.0414   -0.7655
            11  C2y C     1.1035   -1.6310
            12  C2y C    -1.1655   -0.8379
            13  C2y C    -0.1966   -1.7207
            14  C1z C     1.7379    1.9000
            15  C1a C     0.1000    2.4897
            16  C1y C     2.3310    1.3897
            17  C2y C     2.3414   -0.0414
            18  C1y C    -1.0103    1.8345
            19  C1z C    -1.5552    1.2828
            20  C2y C    -1.5448   -0.1379
            21  C1z C     2.3828   -1.4897
            22  C1y C     1.8345   -2.0069
            23  C2x C     0.4621   -1.9552
            24  C1y C    -1.5035   -1.5414
            25  C1z C    -1.0483   -2.1241
            26  C1b C     2.3069    2.4448
            27  C1a C     1.4241    2.7241
            28  C1b C     3.0138    1.0276
            29  C1a C     3.1276   -0.0103
            30  C1b C    -1.4310    2.4069
            31  C1b C    -2.2759    1.0000
            32  C1a C    -2.2586    2.3172
            33  C1a C    -2.3345   -0.1517
            34  C1b C     2.7552   -2.1552
            35  C1a C     2.9448   -0.9000
            36  C1b C     1.4552   -2.6828
            37  C1b C    -2.2759   -1.5724
            38  C1a C    -0.7172   -2.8207
            39  C1a C    -1.6759   -2.7483
            40  C5a C     2.1207    3.2034
            41  C1b C     3.6759    1.4379
            42  C5a C    -1.3897    3.1586
            43  C1b C    -2.9310    1.4241
            44  C5a C     3.5241   -2.1828
            45  C1b C     1.8552   -3.3552
            46  C1b C    -2.6379   -2.2586
            47  N1a N     2.6793    3.7345
            48  O5a O     1.3724    3.4103
            49  C5a C     4.3552    1.0724
            50  N1a N    -0.8966    3.6103
            51  O5a O    -2.0586    3.4862
            52  C5a C    -3.6207    1.0586
            53  N1a N     3.8828   -2.8828
            54  O5a O     3.9483   -1.5276
            55  C5a C     1.4759   -4.0310
            56  C5a C    -3.4207   -2.2862
            57  N1a N     5.2069    1.4586
            58  O5a O     4.3793    0.2897
            59  N1b N    -4.3138    1.4207
            60  O5a O    -3.6517    0.2793
            61  N1a N     1.8724   -4.7000
            62  O5a O     0.6966   -4.0379
            63  N1a N    -3.7828   -2.9655
            64  O5a O    -3.8241   -1.6241
            65  C1b C    -4.9724    0.9966
            66  C1c C    -5.6690    1.3552
            67  C1a C    -6.3207    0.9345
            68  O1a O    -5.7035    2.1414
BOND        75
            1     1   2 1
            2     3   1 1 #Down
            3     4   1 1 #Down
            4     5   1 1 #Down
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 2
            11    5  12 2
            12    5  13 1
            13    6  14 1
            14    6  15 1 #Down
            15    7  16 1
            16    7  17 1
            17    8  18 1
            18    9  19 1
            19    9  20 2
            20   10  21 1
            21   11  22 1
            22   11  23 1
            23   12  24 1
            24   13  25 1
            25   14  26 1 #Up
            26   14  27 1 #Down
            27   16  28 1 #Down
            28   17  29 1
            29   18  30 1
            30   19  31 1 #Down
            31   19  32 1 #Up
            32   20  33 1
            33   21  34 1 #Up
            34   21  35 1 #Down
            35   22  36 1 #Down
            36   24  37 1 #Down
            37   25  38 1
            38   25  39 1
            39   26  40 1
            40   28  41 1
            41   30  42 1
            42   31  43 1
            43   34  44 1
            44   36  45 1
            45   37  46 1
            46   40  47 1
            47   40  48 2
            48   41  49 1
            49   42  50 1
            50   42  51 2
            51   43  52 1
            52   44  53 1
            53   44  54 2
            54   45  55 1
            55   46  56 1
            56   49  57 1
            57   49  58 2
            58   52  59 1
            59   52  60 2
            60   55  61 1
            61   55  62 2
            62   56  63 1
            63   56  64 2
            64   59  65 1
            65   65  66 1
            66   66  67 1
            67   66  68 1
            68    6   8 1
            69   10  17 2
            70   12  20 1
            71   13  23 2
            72   14  16 1
            73   18  19 1
            74   21  22 1
            75   24  25 1


entry: C05775
name: --- - alpha-Ribazole - N1-(alpha-D-ribosyl)-5,6-dimethylbenzimidazole
formula: C14H18N2O4
kcf:
ATOM        20
            1   N4y N    -0.0828    0.2069
            2   C8y C     0.5414    0.5379
            3   C1y C    -0.1276   -1.2724
            4   C8x C    -0.5793    0.8345
            5   C8y C     0.5448    1.2103
            6   C8x C     1.1207    0.1966
            7   O2x O    -0.9138   -1.5931
            8   C1y C    -0.6000   -0.6379
            9   N5x N    -0.0759    1.4897
            10  C8x C     1.1310    1.5448
            11  C8y C     1.7035    0.5310
            12  C1y C    -1.7310   -1.2552
            13  C1y C    -1.2655   -0.6345
            14  O1a O    -0.6034    0.0345
            15  C8y C     1.7069    1.2034
            16  C1a C     2.2793    0.1966
            17  C1b C    -1.7379   -1.9241
            18  O1a O    -1.2724    0.0345
            19  C1a C     2.2828    1.5483
            20  O1a O    -2.3207   -2.2552
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1 #Up
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11   12   7 1 #Up
            12    8  13 1
            13    8  14 1
            14   10  15 2
            15   11  16 1
            16   12  17 1
            17   13  18 1
            18   15  19 1
            19   17  20 1
            20    5   9 1
            21   11  15 1
            22   12  13 1


entry: C05776
name: --- - Vitamin B12 - Cobalamin (III) - Cob(III)alamin
formula: C61H90CoN13O14PR
kcf:
ATOM        91
            1   Z   Co    0.2379    1.4517 #3+
            2   N1y N    -0.4000    2.0621
            3   N1y N    -0.4034    0.7793
            4   N1y N     0.9034    2.0414
            5   N1y N     0.8931    0.7931
            6   N4y N     0.8897   -2.6586
            7   R   R     2.3724    1.4552
            8   C1z C    -0.9931    1.9655
            9   C2y C    -0.2966    2.6483
            10  C1y C    -0.9931    0.8655
            11  C2y C    -0.3034    0.1897
            12  C2y C     0.7793    2.6310
            13  C2y C     1.5035    1.9862
            14  C2y C     0.7828    0.2103
            15  C2y C     1.4897    0.8724
            16  C8y C     1.4483   -2.8379
            17  C8x C     0.5414   -3.1379
            18  C1z C    -1.2655    2.5069
            19  C1a C    -1.5793    1.8103
            20  C1y C    -0.8345    2.9310
            21  C2y C     0.2448    2.8517
            22  C1y C    -1.2655    0.3310
            23  C1z C    -0.8345   -0.0897
            24  C2y C     0.2448   -0.0207
            25  C1z C     1.3000    2.9276
            26  C1y C     1.7448    2.5345
            27  C2x C     1.7241    1.4310
            28  C1y C     1.3069   -0.0793
            29  C1z C     1.7483    0.3310
            30  C8y C     1.4483   -3.4276
            31  C8x C     1.9621   -2.5483
            32  N4y N     0.8897   -3.6103
            33  C1b C    -1.8621    2.5138
            34  C1a C    -1.4241    3.0897
            35  C1b C    -0.8241    3.5276
            36  C1a C     0.2414    3.4621
            37  C1b C    -1.9207    0.3345
            38  C1b C    -0.8379   -0.6862
            39  C1a C    -0.2621   -0.2414
            40  C1a C     0.2414   -0.6241
            41  C1b C     1.2966    3.5345
            42  C1a C     0.7172    3.0828
            43  C1b C     2.3448    2.5379
            44  C1b C     1.3690   -0.6759
            45  C1a C     2.3241    0.4862
            46  C1a C     1.9690   -0.2310
            47  C8x C     1.9621   -3.7241
            48  C8y C     2.4724   -2.8379
            49  C1y C    -1.2034   -5.1034
            50  C5a C    -2.1621    3.0276
            51  C1b C    -1.3379    3.8310
            52  C5a C    -2.1310   -0.2241
            53  C1b C    -1.3655   -0.9897
            54  C5a C     1.8138    3.8414
            55  C1b C     2.6379    3.0586
            56  C1b C     1.9138   -0.9241
            57  C8y C     2.4724   -3.4276
            58  C1a C     2.9828   -2.5483
            59  C1y C    -1.3828   -4.5414
            60  O2x O    -1.7172   -5.3931
            61  N1a N    -2.7552    3.0345
            62  O5a O    -1.8517    3.5448
            63  C5a C    -1.3310    4.4310
            64  N1a N    -2.7207   -0.3207
            65  O5a O    -1.7552   -0.6828
            66  C5a C    -1.3690   -1.5897
            67  N1a N     1.8103    4.4379
            68  O5a O     2.3345    3.5379
            69  C5a C     3.2379    3.0621
            70  C5a C     1.9690   -1.5207
            71  C1a C     2.9828   -3.7241
            72  C1y C    -1.9759   -4.5345
            73  O1a O    -1.0310   -4.0690
            74  C1y C    -2.1621   -5.0931
            75  N1a N    -1.8448    4.7345
            76  O5a O    -0.8103    4.7207
            77  N1b N    -1.8862   -1.8897
            78  O5a O    -0.8517   -1.8931
            79  N1a N     3.5379    3.5828
            80  O5a O     3.5448    2.5414
            81  N1a N     1.4828   -1.8655
            82  O5a O     2.5241   -1.7690
            83  O2b O    -2.3138   -4.0552
            84  O1a O    -2.7621   -5.2931
            85  C1b C    -1.8862   -2.5069
            86  P1b P    -2.9759   -3.7621
            87  C1c C    -2.4241   -2.8241
            88  O2b O    -2.4241   -3.4414
            89  O3b O    -3.4241   -4.2103
            90  O0  O    -3.5276   -3.4414 #-
            91  C1a C    -2.9586   -2.5103
BOND        102
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     1   6 1
            6     1   7 1
            7     2   8 1
            8     2   9 2
            9     3  10 1
            10    3  11 1
            11    4  12 1
            12    4  13 2
            13    5  14 2
            14    5  15 1
            15    6  16 1
            16    6  17 2
            17    8  18 1
            18    8  19 1 #Down
            19    9  20 1
            20    9  21 1
            21   10  22 1
            22   11  23 1
            23   11  24 2
            24   12  25 1
            25   13  26 1
            26   13  27 1
            27   14  28 1
            28   15  29 1
            29   16  30 2
            30   16  31 1
            31   17  32 1
            32   18  33 1 #Up
            33   18  34 1 #Down
            34   20  35 1 #Down
            35   21  36 1
            36   22  37 1 #Up
            37   23  38 1 #Down
            38   23  39 1 #Up
            39   24  40 1
            40   25  41 1 #Up
            41   25  42 1 #Down
            42   26  43 1 #Down
            43   28  44 1 #Down
            44   29  45 1
            45   29  46 1
            46   30  47 1
            47   31  48 2
            48   32  49 1
            49   33  50 1
            50   35  51 1
            51   37  52 1
            52   38  53 1
            53   41  54 1
            54   43  55 1
            55   44  56 1
            56   47  57 2
            57   48  58 1
            58   49  59 1
            59   49  60 1 #Up
            60   50  61 1
            61   50  62 2
            62   51  63 1
            63   52  64 1
            64   52  65 2
            65   53  66 1
            66   54  67 1
            67   54  68 2
            68   55  69 1
            69   56  70 1
            70   57  71 1
            71   59  72 1
            72   59  73 1
            73   74  60 1 #Up
            74   63  75 1
            75   63  76 2
            76   66  77 1
            77   66  78 2
            78   69  79 1
            79   69  80 2
            80   70  81 1
            81   70  82 2
            82   72  83 1
            83   74  84 1
            84   77  85 1
            85   83  86 1
            86   85  87 1
            87   86  88 1
            88   86  89 2
            89   86  90 1
            90   87  91 1
            91    8  10 1
            92   12  21 2
            93   14  24 1
            94   15  27 2
            95   18  20 1
            96   22  23 1
            97   25  26 1
            98   28  29 1
            99   30  32 1
            100  48  57 1
            101  72  74 1
            102  87  88 1


entry: C05777
name: --- - Coenzyme F430
formula: C41H51N6NiO13
kcf:
ATOM        61
            1   C1z C     1.4793    0.7414
            2   C1z C     2.3310    0.4483
            3   N2x N     1.0035    0.1724
            4   C1x C     1.2310    1.4483
            5   N1x N     2.0966    1.6621
            6   C1y C     2.1138   -0.2759
            7   C1x C     2.8517    0.7276
            8   C1a C     2.9690    0.0759
            9   C2y C     1.3966   -0.4552
            10  C1y C     0.5586    1.7655
            11  C5x C     2.8207    1.4655
            12  C1b C     2.2724   -1.0035
            13  C2x C     1.1000   -1.1103
            14  C1y C     0.3241    2.4655
            15  N2x N    -0.0310    1.3138
            16  O5x O     3.4586    1.8552
            17  C1b C     2.9793   -1.2276
            18  C2y C     0.4276   -1.3828
            19  C1z C    -0.4207    2.4552
            20  C1b C     0.8621    2.9690
            21  C2y C    -0.6379    1.7448
            22  C6a C     3.1345   -1.9517
            23  C1y C     0.1759   -2.0828
            24  N1y N    -0.1552   -0.9276
            25  C5a C    -0.6000    3.1862
            26  C1a C    -1.1690    2.5035
            27  C1b C     0.6966    3.6931
            28  C1x C    -1.3069    1.5035
            29  O6a O     3.8414   -2.1793
            30  O6a O     2.5828   -2.4483
            31  C1y C    -0.5690   -2.0586
            32  C1b C     0.6724   -2.6310
            33  C1y C    -0.7724   -1.3414
            34  Z   Ni   -0.1621   -0.1793 #+
            35  N1a N    -0.1966    3.8034
            36  O5a O    -1.3414    3.2207
            37  C6a C     1.2414    4.1966
            38  C1y C    -1.6310    0.8586
            39  C1b C    -1.0552   -2.6172
            40  C6a C     0.4414   -3.3379
            41  C1y C    -1.4862   -1.0793
            42  O6a O     1.0793    4.9241
            43  O6a O     1.9483    3.9724
            44  C1y C    -2.3517    0.6655
            45  N2x N    -1.2241    0.2379
            46  C1b C    -0.8034   -3.3207
            47  O6a O     0.9483   -3.8931
            48  O6a O    -0.2828   -3.4931
            49  C2y C    -1.6931   -0.3414
            50  C5x C    -2.0207   -1.6069
            51  C1y C    -2.3897   -0.0724
            52  C1b C    -2.9724    1.0828
            53  C6a C    -1.2862   -3.8862
            54  C1x C    -2.9241   -1.3414
            55  O5x O    -1.8310   -2.3241
            56  C1x C    -2.9207   -0.5966
            57  C6a C    -3.6793    0.8552
            58  O6a O    -1.0414   -4.5862
            59  O6a O    -2.0138   -3.7414
            60  O6a O    -3.8379    0.1276
            61  O6a O    -4.2241    1.3552
BOND        67
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1 #Up
            7     2   8 1 #Down
            8     3   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 1 #Down
            12    9  13 1
            13   10  14 1
            14   10  15 1
            15   11  16 2
            16   12  17 1
            17   13  18 2
            18   14  19 1
            19   14  20 1 #Down
            20   15  21 2
            21   17  22 1
            22   18  23 1
            23   18  24 1
            24   19  25 1 #Up
            25   19  26 1 #Down
            26   20  27 1
            27   21  28 1
            28   22  29 1
            29   22  30 2
            30   23  31 1
            31   23  32 1 #Up
            32   24  33 1
            33   24  34 1
            34   25  35 1
            35   25  36 2
            36   27  37 1
            37   28  38 1
            38   31  39 1 #Down
            39   32  40 1
            40   33  41 1
            41   37  42 1
            42   37  43 2
            43   38  44 1
            44   38  45 1
            45   39  46 1
            46   40  47 1
            47   40  48 2
            48   41  49 1
            49   41  50 1
            50   44  51 1
            51   44  52 1
            52   46  53 1
            53   50  54 1
            54   50  55 2
            55   51  56 1 #Up
            56   52  57 1
            57   53  58 1
            58   53  59 2
            59   57  60 1
            60   57  61 2
            61    6   9 1
            62    7  11 1
            63   19  21 1
            64   31  33 1
            65   45  49 2
            66   49  51 1
            67   54  56 1


entry: C05778
name: --- - Sirohydrochlorin
formula: C42H46N4O16
kcf:
ATOM        62
            1   C8y C     1.6759    0.8310
            2   C1y C     1.9655    1.5241
            3   C8x C     1.9793    0.1448
            4   N5x N     0.9310    0.8862
            5   C1z C     1.3897    2.0103
            6   C1b C     2.7138    1.5448
            7   C8y C     1.6931   -0.5586
            8   C8y C     0.7552    1.6138
            9   C1b C     2.0035    2.4621
            10  C1a C     0.8517    2.5517
            11  C1b C     3.0690    2.2034
            12  C1z C     2.0310   -1.2241
            13  N4x N     0.9517   -0.6724
            14  C8x C     0.0828    1.8793
            15  C6a C     1.9241    3.2103
            16  C6a C     3.8172    2.2207
            17  C1y C     1.4966   -1.7586
            18  C1b C     2.3828   -1.8966
            19  C1a C     2.5655   -0.6828
            20  C8y C     0.8310   -1.4138
            21  C8y C    -0.5931    1.6069
            22  O6a O     2.5276    3.6483
            23  O6a O     1.2310    3.5069
            24  O6a O     4.1793    2.8862
            25  O6a O     4.2103    1.5862
            26  C1b C     1.1379   -2.4138
            27  C6a C     3.1310   -1.9207
            28  C8x C     0.1690   -1.7138
            29  C8y C    -1.2690    1.9379
            30  N4x N    -0.7000    0.8621
            31  C1b C     1.5207   -3.0586
            32  O6a O     3.4759   -2.5966
            33  O6a O     3.5345   -1.2862
            34  C8y C    -0.5207   -1.4724
            35  C8y C    -1.7862    1.4000
            36  C1b C    -1.4621    2.6690
            37  C8y C    -1.4379    0.7310
            38  C6a C     1.1586   -3.7103
            39  C8y C    -1.1759   -1.8345
            40  N5x N    -0.6586   -0.7345
            41  C1b C    -2.5138    1.6069
            42  C6a C    -2.1517    2.9655
            43  C8x C    -1.7724    0.0345
            44  O6a O     1.5414   -4.3552
            45  O6a O     0.4069   -3.7172
            46  C8y C    -1.7241   -1.3172
            47  C1b C    -1.1655   -2.5862
            48  C8y C    -1.4069   -0.6379
            49  C1b C    -3.0966    1.1310
            50  O6a O    -2.7552    2.5207
            51  O6a O    -2.2310    3.7138
            52  C1b C    -2.4724   -1.3483
            53  C6a C    -1.8103   -2.9690
            54  C6a C    -3.7966    1.4000
            55  C1b C    -2.8241   -2.0138
            56  O6a O    -1.7966   -3.7207
            57  O6a O    -2.4655   -2.6034
            58  O6a O    -4.3828    0.9310
            59  O6a O    -3.9069    2.1414
            60  C6a C    -3.5724   -2.0414
            61  O6a O    -3.9207   -2.7069
            62  O6a O    -3.9655   -1.4034
BOND        66
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 2
            7     4   8 1
            8     5   9 1 #Up
            9     5  10 1 #Down
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 2
            14    9  15 1
            15   11  16 1
            16   12  17 1
            17   12  18 1 #Up
            18   12  19 1 #Down
            19   13  20 1
            20   14  21 1
            21   15  22 1
            22   15  23 2
            23   16  24 1
            24   16  25 2
            25   17  26 1 #Down
            26   18  27 1
            27   20  28 2
            28   21  29 2
            29   21  30 1
            30   26  31 1
            31   27  32 1
            32   27  33 2
            33   28  34 1
            34   29  35 1
            35   29  36 1
            36   30  37 1
            37   31  38 1
            38   34  39 1
            39   34  40 2
            40   35  41 1
            41   36  42 1
            42   37  43 1
            43   38  44 1
            44   38  45 2
            45   39  46 2
            46   39  47 1
            47   40  48 1
            48   41  49 1
            49   42  50 1
            50   42  51 2
            51   46  52 1
            52   47  53 1
            53   49  54 1
            54   52  55 1
            55   53  56 1
            56   53  57 2
            57   54  58 1
            58   54  59 2
            59   55  60 1
            60   60  61 1
            61   60  62 2
            62    5   8 1
            63   17  20 1
            64   35  37 2
            65   43  48 2
            66   46  48 1


entry: C05786
name: --- - (3Z)-Phycocyanobilin
formula: C33H38N4O6
kcf:
ATOM        43
            1   C8y C    11.7543   -8.4374
            2   C8y C    12.4267   -8.9236
            3   C2b C    11.0405   -8.8512
            4   N4x N    12.0026   -7.6443
            5   C8y C    13.1026   -8.4305
            6   C1b C    12.4302   -9.7477
            7   C2y C    10.3267   -8.4408
            8   C8y C    12.8440   -7.6305
            9   C1a C    13.8888   -8.6822
            10  C2y C     9.6578   -8.9270
            11  N2x N    10.1233   -7.6236
            12  C2b C    13.2578   -6.9098
            13  C2y C     8.9819   -8.4339
            14  C1b C     9.6578   -9.7512
            15  C2y C     9.2440   -7.6408
            16  C2y C    12.8371   -6.1891
            17  C1a C     8.1957   -8.6857
            18  C1b C     8.9474  -10.1650
            19  C2b C     8.8267   -6.9133
            20  C2y C    13.0888   -5.3995
            21  N1x N    12.0026   -6.1891
            22  C6a C     8.9474  -10.9891
            23  C2y C     9.2474   -6.1960
            24  C1y C    12.4164   -4.9201
            25  C2b C    13.8716   -5.1408
            26  C5x C    11.7578   -5.3995
            27  O6a O     8.2336  -11.4029
            28  O6a O     9.6612  -11.3995
            29  C2y C     8.9957   -5.4064
            30  N1x N    10.0784   -6.1960
            31  C1a C    12.4164   -4.0926
            32  C1a C    14.4888   -5.6926
            33  O5x O    11.2819   -4.7926
            34  C2y C     9.6647   -4.9236
            35  C1a C     8.2164   -5.1443
            36  C5x C    10.3302   -5.4064
            37  C1b C     9.6681   -4.0960
            38  O5x O    10.7853   -4.7650
            39  C1a C    10.3853   -3.6891
            40  C1b C    13.1464  -10.1571
            41  C6a C    13.1499  -10.9821
            42  O6a O    13.8661  -11.3916
            43  O6a O    12.4372  -11.3977
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 1
            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: C05787
name: --- - Bilirubin beta-diglucuronide - Bilirubin-bisglucuronoside
formula: C45H52N4O18
kcf:
ATOM        67
            1   C1y C     5.3241   -3.1187
            2   C1y C     4.9198   -3.8312
            3   C1y C     5.3335   -4.5401
            4   C1y C     6.1522   -4.5343
            5   C1y C     6.5608   -3.8218
            6   O2x O     6.1465   -3.1150
            7   O7a O     7.3816   -3.8178
            8   O1a O     4.9301   -5.2574
            9   C6a C     4.9122   -2.4104
            10  O1a O     4.0990   -3.8362
            11  O1a O     6.5692   -5.2462
            12  O6a O     5.3170   -1.6981
            13  O6a O     4.0914   -2.4146
            14  C1y C    13.0834   -4.3960
            15  C1y C    13.4945   -3.6849
            16  C1y C    13.0791   -2.9704
            17  C1y C    12.2604   -2.9732
            18  C1y C    11.8535   -3.6884
            19  O2x O    12.2610   -4.3967
            20  O7a O    11.0326   -3.6894
            21  O1a O    13.4894   -2.2588
            22  C6a C    13.4968   -5.1057
            23  O1a O    14.3153   -3.6829
            24  O1a O    11.8502   -2.2639
            25  O6a O    13.0853   -5.8166
            26  O6a O    14.3177   -5.1046
            27  C2y C    12.7073   -8.2102
            28  C2y C    13.3400   -8.6875
            29  N1x N    12.9723   -7.4600
            30  C2y C    13.9973   -8.2322
            31  C5x C    13.7642   -7.4775
            32  C2y C     5.7903   -8.2383
            33  C2y C     5.1460   -8.7054
            34  N1x N     5.5447   -7.4811
            35  C2y C     4.4546   -8.2755
            36  C1a C     5.1364   -9.5251
            37  C5x C     4.7105   -7.5211
            38  O5x O     4.3732   -6.7791
            39  C8y C    10.0362   -8.2279
            40  C8y C    10.2769   -7.4722
            41  C1b C     9.2282   -8.6336
            42  N4x N    10.6759   -8.6888
            43  C8y C    11.0706   -7.4722
            44  C1b C    10.0672   -6.6995
            45  C8y C     8.4380   -8.2279
            46  C8y C    11.3155   -8.2279
            47  C1a C    11.4625   -6.7802
            48  C1b C    10.2735   -5.9266
            49  C8y C     8.1889   -7.4791
            50  N4x N     7.7935   -8.6999
            51  C2b C    11.9973   -8.6233
            52  C7a C    10.0603   -5.1468
            53  C8y C     7.4023   -7.4791
            54  C1b C     8.3925   -6.7098
            55  C8y C     7.1504   -8.2279
            56  O7a O     9.5987   -5.1537
            57  C1a C     7.0000   -6.7871
            58  C1b C     8.1820   -5.9370
            59  C2b C     6.4687   -8.6336
            60  C7a C     8.3815   -5.1640
            61  O7a O     8.8956   -5.1537
            62  C2b C    13.3220   -9.5081
            63  C2a C    14.0232   -9.9361
            64  C2b C     3.6722   -8.5247
            65  C2a C     3.4989   -9.3262
            66  C1a C    14.7728   -8.5018
            67  O5x O    14.2618   -6.8236
BOND        72
            1    16  17 1
            2    17  18 1
            3    18  19 1
            4    32  33 1
            5    32  34 1
            6    33  35 2
            7    33  36 1
            8    34  37 1
            9    37  38 2
            10   35  37 1
            11   19  14 1
            12    3   4 1
            13   18  20 1 #Up
            14    2  10 1 #Down
            15   16  21 1 #Up
            16    4   5 1
            17   14  22 1 #Up
            18    4  11 1 #Down
            19   15  23 1 #Down
            20    5   6 1
            21   17  24 1 #Down
            22    9  12 1
            23   22  25 1
            24    6   1 1
            25   22  26 2
            26    9  13 2
            27    5   7 1 #Up
            28    1   2 1
            29    3   8 1 #Up
            30   27  28 1
            31   27  29 1
            32   28  30 2
            33   39  40 2
            34   39  41 1
            35   39  42 1
            36   40  43 1
            37   40  44 1
            38   41  45 1
            39   42  46 1
            40   43  47 1
            41   44  48 1
            42   45  49 2
            43   45  50 1
            44   46  51 1
            45   48  52 1
            46   49  53 1
            47   49  54 1
            48   50  55 1
            49   52  20 1
            50   52  56 2
            51   53  57 1
            52   54  58 1
            53   55  59 1
            54   58  60 1
            55   59  32 2
            56   60   7 1
            57   60  61 2
            58   43  46 2
            59   53  55 2
            60   51  27 2
            61   29  31 1
            62   28  62 1
            63   30  31 1
            64   62  63 2
            65    2   3 1
            66   35  64 1
            67    1   9 1 #Up
            68   64  65 2
            69   14  15 1
            70   30  66 1
            71   15  16 1
            72   31  67 2


entry: C05789
name: --- - L-Urobilinogen - L-Stercobilinogen - Stercobilinogen
formula: C33H48N4O6
kcf:
ATOM        43
            1   C8y C    15.6000  -16.0102
            2   C8y C    15.3505  -15.2254
            3   C1b C    16.3125  -16.4249
            4   N4x N    14.9400  -16.4933
            5   C8y C    14.5254  -15.2254
            6   C1b C    15.7531  -14.5130
            7   C8y C    17.0289  -16.0102
            8   C8y C    14.2638  -16.0102
            9   C1a C    14.1069  -14.5049
            10  C1b C    15.3425  -13.8127
            11  C8y C    17.2825  -15.2214
            12  N4x N    17.7012  -16.4933
            13  C1b C    13.5513  -16.4289
            14  C6a C    15.3344  -12.9875
            15  C8y C    18.1116  -15.2214
            16  C1b C    16.8761  -14.5090
            17  C8y C    18.3694  -16.0102
            18  C1y C    12.8444  -16.0183
            19  O6a O    14.6180  -12.5811
            20  O6a O    16.0429  -12.5771
            21  C1a C    18.5263  -14.4969
            22  C1b C    17.2785  -13.7885
            23  C1b C    19.0737  -16.4127
            24  C1y C    12.5896  -15.2294
            25  N1x N    12.1751  -16.5053
            26  C6a C    17.2785  -12.9634
            27  C1y C    19.7941  -16.0023
            28  C1y C    11.7561  -15.2294
            29  C1b C    13.0043  -14.5090
            30  C5x C    11.5056  -16.0183
            31  O6a O    17.9910  -12.5489
            32  O6a O    16.5540  -12.5569
            33  C1y C    20.0437  -15.2094
            34  N1x N    20.4663  -16.4892
            35  C1a C    11.5445  -14.4245
            36  C1a C    12.7840  -13.7041
            37  O5x O    10.7845  -16.4249
            38  C1y C    20.8767  -15.2094
            39  C1a C    19.6332  -14.4929
            40  C5x C    21.1263  -16.0023
            41  C1b C    21.2914  -14.4929
            42  O5x O    21.8428  -16.4087
            43  C1a C    20.8728  -13.7684
BOND        46
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 2
            11    7  12 1
            12    8  13 1
            13   10  14 1
            14   11  15 1
            15   11  16 1
            16   12  17 1
            17   13  18 1
            18   14  19 1
            19   14  20 2
            20   15  21 1
            21   16  22 1
            22   17  23 1
            23   18  24 1
            24   18  25 1
            25   22  26 1
            26   23  27 1
            27   24  28 1
            28   24  29 1
            29   25  30 1
            30   26  31 1
            31   26  32 2
            32   27  33 1
            33   27  34 1
            34   28  35 1
            35   29  36 1
            36   30  37 2
            37   33  38 1
            38   33  39 1
            39   34  40 1
            40   38  41 1
            41   40  42 2
            42   41  43 1
            43    5   8 2
            44   15  17 2
            45   28  30 1
            46   38  40 1


entry: C05790
name: --- - I-Urobilinogen - Mesobilirubinogen - Urobilinogen
formula: C33H44N4O6
kcf:
ATOM        43
            1   C8y C    15.6000  -15.3727
            2   C8y C    15.3505  -14.5879
            3   C1b C    16.3125  -15.7874
            4   N4x N    14.9400  -15.8558
            5   C8y C    14.5254  -14.5879
            6   C1b C    15.7531  -13.8755
            7   C8y C    17.0289  -15.3727
            8   C8y C    14.2638  -15.3727
            9   C1a C    14.1069  -13.8674
            10  C1b C    15.3425  -13.1752
            11  C8y C    17.2825  -14.5839
            12  N4x N    17.7012  -15.8558
            13  C1b C    13.5513  -15.7914
            14  C6a C    15.3344  -12.3500
            15  C8y C    18.1116  -14.5839
            16  C1b C    16.8761  -13.8715
            17  C8y C    18.3694  -15.3727
            18  C1y C    12.8444  -15.3808
            19  O6a O    14.6180  -11.9436
            20  O6a O    16.0429  -11.9396
            21  C1a C    18.5263  -13.8594
            22  C1b C    17.2785  -13.1510
            23  C1b C    19.0737  -15.7752
            24  C2y C    12.5896  -14.5919
            25  N1x N    12.1751  -15.8678
            26  C6a C    17.2785  -12.3259
            27  C1y C    19.7941  -15.3648
            28  C2y C    11.7561  -14.5919
            29  C1b C    13.0043  -13.8715
            30  C5x C    11.5056  -15.3808
            31  O6a O    17.9910  -11.9114
            32  O6a O    16.5540  -11.9194
            33  C2y C    20.0437  -14.5719
            34  N1x N    20.4663  -15.8517
            35  C1a C    11.5445  -13.7870
            36  C1a C    12.7840  -13.0666
            37  O5x O    10.7845  -15.7874
            38  C2y C    20.8767  -14.5719
            39  C1a C    19.6332  -13.8554
            40  C5x C    21.1263  -15.3648
            41  C1b C    21.2914  -13.8554
            42  O5x O    21.8428  -15.7712
            43  C1a C    20.8728  -13.1309
BOND        46
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 2
            11    7  12 1
            12    8  13 1
            13   10  14 1
            14   11  15 1
            15   11  16 1
            16   12  17 1
            17   13  18 1
            18   14  19 1
            19   14  20 2
            20   15  21 1
            21   16  22 1
            22   17  23 1
            23   18  24 1
            24   18  25 1
            25   22  26 1
            26   23  27 1
            27   24  28 2
            28   24  29 1
            29   25  30 1
            30   26  31 1
            31   26  32 2
            32   27  33 1
            33   27  34 1
            34   28  35 1
            35   29  36 1
            36   30  37 2
            37   33  38 2
            38   33  39 1
            39   34  40 1
            40   38  41 1
            41   40  42 2
            42   41  43 1
            43    5   8 2
            44   15  17 2
            45   28  30 1
            46   38  40 1


entry: C05791
name: --- - D-Urobilinogen
formula: C33H42N4O6
kcf:
ATOM        43
            1   C8y C    -0.7414   -1.0069
            2   C8y C    -0.9931   -0.2241
            3   C1b C    -0.0276   -1.4207
            4   N4x N    -1.4034   -1.4931
            5   C8y C    -1.8172   -0.2241
            6   C1b C    -0.5931    0.4897
            7   C8y C     0.6862   -1.0069
            8   C8y C    -2.0793   -1.0069
            9   C1a C    -2.2379    0.5000
            10  C1b C    -1.0000    1.1931
            11  C8y C     0.9414   -0.2172
            12  N4x N     1.3586   -1.4897
            13  C1b C    -2.7897   -1.4241
            14  C6a C    -1.0103    2.0172
            15  C8y C     1.7690   -0.2172
            16  C1b C     0.5310    0.4931
            17  C8y C     2.0276   -1.0069
            18  C1y C    -3.5034   -1.0172
            19  O6a O    -1.7241    2.4241
            20  O6a O    -0.3000    2.4310
            21  C1a C     2.1828    0.5069
            22  C1b C     0.9379    1.2138
            23  C1b C     2.7345   -1.4138
            24  C2y C    -3.7552   -0.2276
            25  N1x N    -4.1690   -1.5035
            26  C6a C     0.9345    2.0379
            27  C1y C     3.4517   -1.0000
            28  C2y C    -4.5897   -0.2276
            29  C1b C    -3.3414    0.4931
            30  C5x C    -4.8414   -1.0172
            31  O6a O     1.6483    2.4552
            32  O6a O     0.2138    2.4483
            33  C2y C     3.7034   -0.2069
            34  N1x N     4.1241   -1.4862
            35  C1a C    -4.8035    0.5828
            36  C1a C    -3.5586    1.3035
            37  O5x O    -5.5621   -1.4207
            38  C2y C     4.5379   -0.2069
            39  C1a C     3.2897    0.5103
            40  C5x C     4.7897   -1.0000
            41  C2b C     4.9483    0.5103
            42  O5x O     5.5035   -1.4069
            43  C2a C     4.5345    1.2345
BOND        46
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 2
            11    7  12 1
            12    8  13 1
            13   10  14 1
            14   11  15 1
            15   11  16 1
            16   12  17 1
            17   13  18 1
            18   14  19 1
            19   14  20 2
            20   15  21 1
            21   16  22 1
            22   17  23 1
            23   18  24 1
            24   18  25 1
            25   22  26 1
            26   23  27 1
            27   24  28 2
            28   24  29 1
            29   25  30 1
            30   26  31 1
            31   26  32 2
            32   27  33 1
            33   27  34 1
            34   28  35 1
            35   29  36 1
            36   30  37 2
            37   33  38 2
            38   33  39 1
            39   34  40 1
            40   38  41 1
            41   40  42 2
            42   41  43 2
            43    5   8 2
            44   15  17 2
            45   28  30 1
            46   38  40 1


entry: C05793
name: --- - L-Urobilin - L-Stercobilin - Stercobilin
formula: C33H46N4O6
kcf:
ATOM        43
            1   C8y C    15.6000  -16.5186
            2   C8y C    15.3505  -15.7337
            3   C2b C    16.3125  -16.9332
            4   N4x N    14.9400  -17.0016
            5   C8y C    14.5254  -15.7337
            6   C1b C    15.7531  -15.0213
            7   C2y C    17.0289  -16.5186
            8   C8y C    14.2638  -16.5186
            9   C1a C    14.1069  -15.0133
            10  C1b C    15.3425  -14.3211
            11  C2y C    17.2825  -15.7297
            12  N2x N    17.7012  -17.0016
            13  C1b C    13.5513  -16.9372
            14  C6a C    15.3344  -13.4959
            15  C2y C    18.1116  -15.7297
            16  C1b C    16.8761  -15.0173
            17  C2y C    18.3694  -16.5186
            18  C1y C    12.8444  -16.5266
            19  O6a O    14.6180  -13.0894
            20  O6a O    16.0429  -13.0854
            21  C1a C    18.5263  -15.0052
            22  C1b C    17.2785  -14.2968
            23  C1b C    19.0737  -16.9211
            24  C1y C    12.5896  -15.7378
            25  N1x N    12.1751  -17.0136
            26  C6a C    17.2785  -13.4717
            27  C1y C    19.7941  -16.5106
            28  C1y C    11.7561  -15.7378
            29  C1b C    13.0043  -15.0173
            30  C5x C    11.5056  -16.5266
            31  O6a O    17.9910  -13.0572
            32  O6a O    16.5540  -13.0652
            33  C1y C    20.0437  -15.7177
            34  N1x N    20.4663  -16.9976
            35  C1a C    11.5445  -14.9329
            36  C1a C    12.7840  -14.2124
            37  O5x O    10.7845  -16.9332
            38  C1y C    20.8767  -15.7177
            39  C1a C    19.6332  -15.0013
            40  C5x C    21.1263  -16.5106
            41  C1b C    21.2914  -15.0013
            42  O5x O    21.8428  -16.9170
            43  C1a C    20.8728  -14.2768
BOND        46
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 1
            12    8  13 1
            13   10  14 1
            14   11  15 2
            15   11  16 1
            16   12  17 2
            17   13  18 1
            18   14  19 1
            19   14  20 2
            20   15  21 1
            21   16  22 1
            22   17  23 1
            23   18  24 1
            24   18  25 1
            25   22  26 1
            26   23  27 1
            27   24  28 1
            28   24  29 1
            29   25  30 1
            30   26  31 1
            31   26  32 2
            32   27  33 1
            33   27  34 1
            34   28  35 1
            35   29  36 1
            36   30  37 2
            37   33  38 1
            38   33  39 1
            39   34  40 1
            40   38  41 1
            41   40  42 2
            42   41  43 1
            43    5   8 2
            44   15  17 1
            45   28  30 1
            46   38  40 1


entry: C05794
name: --- - I-Urobilin
formula: C33H42N4O6
kcf:
ATOM        43
            1   C8y C    15.6000  -16.2061
            2   C8y C    15.3505  -15.4212
            3   C2b C    16.3125  -16.6207
            4   N4x N    14.9400  -16.6891
            5   C8y C    14.5254  -15.4212
            6   C1b C    15.7531  -14.7088
            7   C2y C    17.0289  -16.2061
            8   C8y C    14.2638  -16.2061
            9   C1a C    14.1069  -14.7008
            10  C1b C    15.3425  -14.0086
            11  C2y C    17.2825  -15.4172
            12  N2x N    17.7012  -16.6891
            13  C1b C    13.5513  -16.6247
            14  C6a C    15.3344  -13.1834
            15  C2y C    18.1116  -15.4172
            16  C1b C    16.8761  -14.7048
            17  C2y C    18.3694  -16.2061
            18  C1y C    12.8444  -16.2141
            19  O6a O    14.6180  -12.7769
            20  O6a O    16.0429  -12.7729
            21  C1a C    18.5263  -14.6927
            22  C1b C    17.2785  -13.9843
            23  C1b C    19.0737  -16.6086
            24  C2y C    12.5896  -15.4253
            25  N1x N    12.1751  -16.7011
            26  C6a C    17.2785  -13.1592
            27  C1y C    19.7941  -16.1981
            28  C2y C    11.7561  -15.4253
            29  C1b C    13.0043  -14.7048
            30  C5x C    11.5056  -16.2141
            31  O6a O    17.9910  -12.7447
            32  O6a O    16.5540  -12.7527
            33  C2y C    20.0437  -15.4052
            34  N1x N    20.4663  -16.6851
            35  C1a C    11.5445  -14.6204
            36  C1a C    12.7840  -13.8999
            37  O5x O    10.7845  -16.6207
            38  C2y C    20.8767  -15.4052
            39  C1a C    19.6332  -14.6888
            40  C5x C    21.1263  -16.1981
            41  C1b C    21.2914  -14.6888
            42  O5x O    21.8428  -16.6045
            43  C1a C    20.8728  -13.9643
BOND        46
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 1
            12    8  13 1
            13   10  14 1
            14   11  15 2
            15   11  16 1
            16   12  17 2
            17   13  18 1
            18   14  19 1
            19   14  20 2
            20   15  21 1
            21   16  22 1
            22   17  23 1
            23   18  24 1
            24   18  25 1
            25   22  26 1
            26   23  27 1
            27   24  28 2
            28   24  29 1
            29   25  30 1
            30   26  31 1
            31   26  32 2
            32   27  33 1
            33   27  34 1
            34   28  35 1
            35   29  36 1
            36   30  37 2
            37   33  38 2
            38   33  39 1
            39   34  40 1
            40   38  41 1
            41   40  42 2
            42   41  43 1
            43    5   8 2
            44   15  17 1
            45   28  30 1
            46   38  40 1


entry: C05795
name: --- - D-Urobilin
formula: C33H40N4O6
kcf:
ATOM        43
            1   C8y C    15.6000  -15.7894
            2   C8y C    15.3505  -15.0046
            3   C2b C    16.3125  -16.2040
            4   N4x N    14.9400  -16.2724
            5   C8y C    14.5254  -15.0046
            6   C1b C    15.7531  -14.2922
            7   C2y C    17.0289  -15.7894
            8   C8y C    14.2638  -15.7894
            9   C1a C    14.1069  -14.2841
            10  C1b C    15.3425  -13.5919
            11  C2y C    17.2825  -15.0005
            12  N2x N    17.7012  -16.2724
            13  C1b C    13.5513  -16.2081
            14  C6a C    15.3344  -12.7667
            15  C2y C    18.1116  -15.0005
            16  C1b C    16.8761  -14.2881
            17  C2y C    18.3694  -15.7894
            18  C1y C    12.8444  -15.7975
            19  O6a O    14.6180  -12.3603
            20  O6a O    16.0429  -12.3562
            21  C1a C    18.5263  -14.2760
            22  C1b C    17.2785  -13.5677
            23  C1b C    19.0737  -16.1919
            24  C2y C    12.5896  -15.0086
            25  N1x N    12.1751  -16.2844
            26  C6a C    17.2785  -12.7426
            27  C1y C    19.7941  -15.7814
            28  C2y C    11.7561  -15.0086
            29  C1b C    13.0043  -14.2881
            30  C5x C    11.5056  -15.7975
            31  O6a O    17.9910  -12.3281
            32  O6a O    16.5540  -12.3360
            33  C2y C    20.0437  -14.9885
            34  N1x N    20.4663  -16.2684
            35  C1a C    11.5445  -14.2037
            36  C1a C    12.7840  -13.4832
            37  O5x O    10.7845  -16.2040
            38  C2y C    20.8767  -14.9885
            39  C1a C    19.6332  -14.2721
            40  C5x C    21.1263  -15.7814
            41  C2b C    21.2914  -14.2721
            42  O5x O    21.8428  -16.1879
            43  C2a C    20.8728  -13.5476
BOND        46
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 1
            12    8  13 1
            13   10  14 1
            14   11  15 2
            15   11  16 1
            16   12  17 2
            17   13  18 1
            18   14  19 1
            19   14  20 2
            20   15  21 1
            21   16  22 1
            22   17  23 1
            23   18  24 1
            24   18  25 1
            25   22  26 1
            26   23  27 1
            27   24  28 2
            28   24  29 1
            29   25  30 1
            30   26  31 1
            31   26  32 2
            32   27  33 1
            33   27  34 1
            34   28  35 1
            35   29  36 1
            36   30  37 2
            37   33  38 2
            38   33  39 1
            39   34  40 1
            40   38  41 1
            41   40  42 2
            42   41  43 2
            43    5   8 2
            44   15  17 1
            45   28  30 1
            46   38  40 1


entry: C05796
name: --- - Galactan
formula: (C12H20O11)n
kcf:
ATOM        25
            1   C1y C     1.0414    0.0172
            2   C1y C     1.4414    0.7103
            3   O2a O     0.2379    0.0172
            4   C1y C     1.4379   -0.6862
            5   O2x O     2.2414    0.7069
            6   C1b C     1.0448    1.4034
            7   C1y C    -0.6655   -0.0276
            8   C1y C     2.2448   -0.6897
            9   O1a O     1.0345   -1.3793
            10  C1y C     2.6517    0.0103
            11  O1a O    -0.0621    1.3897
            12  O2x O    -1.0690    0.6690
            13  C1y C    -1.0690   -0.7241
            14  O1a O     2.6586   -1.2897
            15  O1a O     3.4552    0.0069
            16  C1y C    -1.8690    0.6724
            17  C1y C    -1.8759   -0.7241
            18  O1a O    -0.6552   -1.3793
            19  Z   *     4.7207    0.0034
            20  C1y C    -2.2759   -0.0241
            21  C1b C    -2.2724    1.3690
            22  O1a O    -2.2828   -1.4207
            23  O1a O    -3.0828   -0.0241
            24  O1a O    -3.3690    1.3862
            25  Z   *    -4.3379   -0.0345
BOND        26
            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 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Up
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   15  19 1
            19   16  20 1
            20   16  21 1 #Up
            21   17  22 1 #Up
            22   20  23 1 #Up
            23   21  24 1
            24   23  25 1
            25    8  10 1
            26   17  20 1


entry: C05797
name: --- - Pheophytins
formula: C56H76N4O6
kcf:
ATOM        66
            1   C8y C    -0.7828    0.3034
            2   C8y C    -0.0966    0.6000
            3   C8y C    -1.4862    0.5862
            4   C1y C    -0.4552   -0.4000
            5   C8y C     0.5966    0.3138
            6   N4x N    -0.0414    1.3483
            7   C1y C    -2.1517    0.2552
            8   N5x N    -1.6000    1.3276
            9   C5x C     0.2759   -0.4000
            10  C7a C    -0.8379   -1.0483
            11  C8y C     1.0862    0.8828
            12  C8y C     0.6897    1.5207
            13  C1y C    -2.6828    0.7828
            14  C1b C    -2.1586   -0.5000
            15  C8y C    -2.3379    1.4483
            16  O5x O     0.6483   -1.0483
            17  O7a O    -0.6483   -1.7724
            18  O7a O    -1.5931   -1.0483
            19  C1a C     1.8414    0.8828
            20  C8x C     0.9552    2.1897
            21  C1a C    -3.4379    0.7897
            22  C1b C    -2.8138   -0.8724
            23  C8x C    -2.6379    2.1138
            24  C1a C     0.0759   -1.9655
            25  C8y C     0.6793    2.8690
            26  C7a C    -2.8172   -1.6276
            27  C8y C    -2.3966    2.8034
            28  C8y C     1.0172    3.5414
            29  N5x N    -0.0621    2.9759
            30  O7a O    -2.2862   -2.1621
            31  O7a O    -3.4690   -2.0000
            32  N4x N    -1.6586    2.9414
            33  C8y C    -2.7552    3.4621
            34  C8y C     0.4828    4.0655
            35  C1b C     1.7690    3.5414
            36  C8y C    -0.1862    3.7138
            37  C1b C    -2.2828   -2.9035
            38  C8y C    -1.5621    3.6862
            39  C8y C    -2.2414    4.0069
            40  C1a C    -3.5103    3.4621
            41  C1a C     0.4759    4.8207
            42  C1a C     2.1414    4.1966
            43  C8x C    -0.8862    4.0552
            44  C1b C    -1.7483   -3.4310
            45  C5a C    -2.2483    4.7621
            46  C2b C    -1.2138   -2.9000
            47  C1a C    -2.7862    5.2966
            48  O5a O    -1.7138    5.2966
            49  C2c C    -0.6862   -3.4276
            50  C1b C    -0.1517   -2.8966
            51  C1a C    -0.6897   -4.1828
            52  C1b C     0.3828   -3.4241
            53  C1b C     0.9103   -2.8897
            54  C1c C     1.4448   -3.4207
            55  C1b C     1.9759   -2.8862
            56  C1a C     1.4414   -4.1724
            57  C1b C     2.5103   -3.4172
            58  C1b C     3.0414   -2.8828
            59  C1c C     3.5724   -3.4103
            60  C1b C     4.1069   -2.8793
            61  C1a C     3.5690   -4.1655
            62  C1b C     4.6345   -3.4069
            63  C1b C     5.1690   -2.8724
            64  C1c C     5.7035   -3.4034
            65  C1a C     6.2310   -2.8690
            66  C1a C     5.6966   -4.1586
BOND        71
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1 #Down
            10    5  11 2
            11    6  12 1
            12    7  13 1
            13    7  14 1 #Up
            14    8  15 1
            15    9  16 2
            16   10  17 1
            17   10  18 2
            18   11  19 1
            19   12  20 2
            20   13  21 1 #Down
            21   14  22 1
            22   15  23 2
            23   17  24 1
            24   20  25 1
            25   22  26 1
            26   23  27 1
            27   25  28 1
            28   25  29 2
            29   26  30 1
            30   26  31 2
            31   27  32 1
            32   27  33 2
            33   28  34 2
            34   28  35 1
            35   29  36 1
            36   30  37 1
            37   32  38 1
            38   33  39 1
            39   33  40 1
            40   34  41 1
            41   35  42 1
            42   36  43 2
            43   37  44 1
            44   39  45 1
            45   44  46 1
            46   45  47 1
            47   45  48 2
            48   46  49 2
            49   49  50 1
            50   49  51 1
            51   50  52 1
            52   52  53 1
            53   53  54 1
            54   54  55 1
            55   54  56 1 #Up
            56   55  57 1
            57   57  58 1
            58   58  59 1
            59   59  60 1
            60   59  61 1 #Up
            61   60  62 1
            62   62  63 1
            63   63  64 1
            64   64  65 1
            65   64  66 1
            66    5   9 1
            67   11  12 1
            68   13  15 1
            69   34  36 1
            70   38  39 2
            71   38  43 1


entry: C05798
name: --- - Bacterio-pheophytins
formula: C56H78N4O6
kcf:
ATOM        66
            1   C8y C    -0.7828    0.3034
            2   C8y C    -0.0966    0.6000
            3   C8y C    -1.4862    0.5862
            4   C1y C    -0.4552   -0.4000
            5   C8y C     0.5966    0.3138
            6   N4x N    -0.0414    1.3483
            7   C1y C    -2.1517    0.2552
            8   N5x N    -1.6000    1.3276
            9   C5x C     0.2759   -0.4000
            10  C7a C    -0.8379   -1.0483
            11  C8y C     1.0862    0.8828
            12  C8y C     0.6897    1.5207
            13  C1y C    -2.6828    0.7828
            14  C1b C    -2.1586   -0.5000
            15  C8y C    -2.3379    1.4483
            16  O5x O     0.6483   -1.0483
            17  O7a O    -0.6483   -1.7724
            18  O7a O    -1.5931   -1.0483
            19  C1a C     1.8414    0.8828
            20  C8x C     0.9552    2.1897
            21  C1a C    -3.4379    0.7897
            22  C1b C    -2.8138   -0.8724
            23  C8x C    -2.6379    2.1138
            24  C1a C     0.0759   -1.9655
            25  C8y C     0.6793    2.8690
            26  C7a C    -2.8172   -1.6276
            27  C8y C    -2.3966    2.8034
            28  C1y C     1.0172    3.5414
            29  N5x N    -0.0621    2.9759
            30  O7a O    -2.2862   -2.1621
            31  O7a O    -3.4690   -2.0000
            32  N4x N    -1.6586    2.9414
            33  C8y C    -2.7552    3.4621
            34  C1y C     0.4828    4.0655
            35  C1b C     1.7690    3.5414
            36  C8y C    -0.1862    3.7138
            37  C1b C    -2.2828   -2.9035
            38  C8y C    -1.5621    3.6862
            39  C8y C    -2.2414    4.0069
            40  C1a C    -3.5103    3.4621
            41  C1a C     0.4759    4.8207
            42  C1a C     2.1414    4.1966
            43  C8x C    -0.8862    4.0552
            44  C1b C    -1.7483   -3.4310
            45  C5a C    -2.2483    4.7621
            46  C2b C    -1.2138   -2.9000
            47  C1a C    -2.7862    5.2966
            48  O5a O    -1.7138    5.2966
            49  C2c C    -0.6862   -3.4276
            50  C1b C    -0.1517   -2.8966
            51  C1a C    -0.6897   -4.1828
            52  C1b C     0.3828   -3.4241
            53  C1b C     0.9103   -2.8897
            54  C1c C     1.4448   -3.4207
            55  C1b C     1.9759   -2.8862
            56  C1a C     1.4414   -4.1724
            57  C1b C     2.5103   -3.4172
            58  C1b C     3.0414   -2.8828
            59  C1c C     3.5724   -3.4103
            60  C1b C     4.1069   -2.8793
            61  C1a C     3.5690   -4.1655
            62  C1b C     4.6345   -3.4069
            63  C1b C     5.1690   -2.8724
            64  C1c C     5.7035   -3.4034
            65  C1a C     6.2310   -2.8690
            66  C1a C     5.6966   -4.1586
BOND        71
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1 #Down
            10    5  11 2
            11    6  12 1
            12    7  13 1
            13    7  14 1 #Up
            14    8  15 1
            15    9  16 2
            16   10  17 1
            17   10  18 2
            18   11  19 1
            19   12  20 2
            20   13  21 1 #Down
            21   14  22 1
            22   15  23 2
            23   17  24 1
            24   20  25 1
            25   22  26 1
            26   23  27 1
            27   25  28 1
            28   25  29 2
            29   26  30 1
            30   26  31 2
            31   27  32 1
            32   27  33 2
            33   28  34 1
            34   28  35 1 #Up
            35   29  36 1
            36   30  37 1
            37   32  38 1
            38   33  39 1
            39   33  40 1
            40   34  41 1 #Down
            41   35  42 1
            42   36  43 2
            43   37  44 1
            44   39  45 1
            45   44  46 1
            46   45  47 1
            47   45  48 2
            48   46  49 2
            49   49  50 1
            50   49  51 1
            51   50  52 1
            52   52  53 1
            53   53  54 1
            54   54  55 1
            55   54  56 1 #Up
            56   55  57 1
            57   57  58 1
            58   58  59 1
            59   59  60 1
            60   59  61 1 #Up
            61   60  62 1
            62   62  63 1
            63   63  64 1
            64   64  65 1
            65   64  66 1
            66    5   9 1
            67   11  12 1
            68   13  15 1
            69   34  36 1
            70   38  39 2
            71   38  43 1


entry: C05799
name: --- - Bacterio-chlorophylls
comment:
Bacterio-chlorophyll a [CPD:C11242]; Bacterio-chlorophyll b [CPD:C11243]; Bacterio-chlorophyll c,d,e core structure [CPD:C11244]


entry: C05800
name: --- - 2-Hexaprenylphenol
formula: C36H54O
kcf:
ATOM        37
            1   C1b C    21.2657   -8.5951
            2   C2b C    21.9885   -8.1784
            3   C2c C    22.7113   -8.5951
            4   C1b C    23.4341   -8.1784
            5   C1a C    22.7113   -9.4284
            6   C1b C    20.5453   -8.1742
            7   C1b C    18.3741   -8.5951
            8   C2b C    19.0969   -8.1784
            9   C2c C    19.8197   -8.5951
            10  C1a C    19.8197   -9.4284
            11  C1b C    17.6537   -8.1742
            12  C1b C    15.4824   -8.5909
            13  C2b C    16.2052   -8.1742
            14  C2c C    16.9280   -8.5909
            15  C1a C    16.9280   -9.4242
            16  C1b C    14.7620   -8.1701
            17  C1b C     9.7078   -8.5909
            18  C2b C    10.4306   -8.1742
            19  C8y C     8.9892   -8.1742
            20  C2c C    11.1534   -8.5909
            21  C1b C    11.8763   -8.1742
            22  C1a C    11.1534   -9.4242
            23  C1b C    12.5949   -8.5909
            24  C2b C    13.3177   -8.1742
            25  C2c C    14.0405   -8.5909
            26  C1a C    14.0405   -9.4242
            27  C1b C    24.1528   -8.5951
            28  C2b C    24.8756   -8.1784
            29  C2c C    25.5984   -8.5951
            30  C1a C    26.3212   -8.1784
            31  C1a C    25.5984   -9.4284
            32  C8y C     8.2954   -8.5853
            33  C8x C     8.9892   -7.3667
            34  C8x C     7.5871   -8.1742
            35  O1a O     8.2954   -9.3930
            36  C8x C     8.2954   -6.9667
            37  C8x C     7.5871   -7.3667
BOND        37
            1     1   2 1
            2    18  20 2
            3     9  10 1
            4    20  21 1
            5     3   5 1
            6    20  22 1
            7     6   1 1
            8    21  23 1
            9    16  12 1
            10   23  24 1
            11    2   3 2
            12   24  25 2
            13   25  16 1
            14   12  13 1
            15   25  26 1
            16   11   7 1
            17    4  27 1
            18   13  14 2
            19   27  28 1
            20   14  11 1
            21   28  29 2
            22   29  30 1
            23   14  15 1
            24   29  31 1
            25    7   8 1
            26    3   4 1
            27    8   9 2
            28   17  18 1
            29    9   6 1
            30   17  19 1
            31   19  32 2
            32   19  33 1
            33   32  34 1
            34   32  35 1
            35   33  36 2
            36   34  37 2
            37   36  37 1


entry: C05801
name: --- - 2-Hexaprenyl-6-hydroxyphenol
formula: C36H54O2
kcf:
ATOM        38
            1   C1b C    10.9527   -3.3332
            2   C2b C    11.6756   -2.9165
            3   C2c C    12.3984   -3.3332
            4   C1b C    13.1212   -2.9165
            5   C1a C    12.3984   -4.1665
            6   C1b C    13.8398   -3.3332
            7   C1b C     8.0690   -3.3332
            8   C2b C     8.7918   -2.9165
            9   C2c C     9.5146   -3.3332
            10  C1b C    10.2374   -2.9165
            11  C1a C     9.5146   -4.1665
            12  C1b C     5.1819   -3.3332
            13  C2b C     5.9047   -2.9165
            14  C2c C     6.6275   -3.3332
            15  C1b C     7.3503   -2.9165
            16  C1a C     6.6275   -4.1665
            17  C1b C     2.2981   -3.3332
            18  C2b C     3.0209   -2.9165
            19  C2c C     3.7437   -3.3332
            20  C1b C     4.4665   -2.9165
            21  C1a C     3.7437   -4.1665
            22  C1b C    -0.5889   -3.3332
            23  C2b C     0.1339   -2.9165
            24  C2c C     0.8567   -3.3332
            25  C1b C     1.5795   -2.9165
            26  C1a C     0.8567   -4.1665
            27  C2b C    14.5626   -2.9165
            28  C2c C    15.2854   -3.3332
            29  C1a C    16.0082   -2.9165
            30  C1a C    15.2854   -4.1665
            31  C8y C    -1.3100   -2.9208
            32  C8y C    -2.0039   -3.3319
            33  C8x C    -1.3100   -2.1167
            34  C8y C    -2.7081   -2.9208
            35  O1a O    -2.0039   -4.1395
            36  C8x C    -2.0039   -1.7132
            37  C8x C    -2.7081   -2.1167
            38  O1a O    -3.4294   -3.3388
BOND        38
            1    19  20 1
            2     9  11 1
            3    19  21 1
            4    20  12 1
            5    10   1 1
            6     4   6 1
            7    22  23 1
            8     1   2 1
            9    23  24 2
            10   12  13 1
            11   24  25 1
            12    3   4 1
            13   24  26 1
            14   25  17 1
            15   13  14 2
            16    6  27 1
            17    7   8 1
            18   27  28 2
            19   14  15 1
            20   28  29 1
            21   28  30 1
            22   14  16 1
            23   15   7 1
            24    8   9 2
            25    3   5 1
            26   17  18 1
            27    9  10 1
            28   18  19 2
            29    2   3 2
            30   31  32 2
            31   31  33 1
            32   32  34 1
            33   32  35 1
            34   33  36 2
            35   34  37 2
            36   34  38 1
            37   36  37 1
            38   31  22 1


entry: C05802
name: --- - 2-Hexaprenyl-6-methoxyphenol
formula: C37H56O2
kcf:
ATOM        39
            1   C1b C    21.9721   -8.5898
            2   C2b C    22.6949   -8.1732
            3   C2c C    23.4177   -8.5898
            4   C1b C    24.1363   -8.1732
            5   C1a C    23.4177   -9.4232
            6   C1b C    24.8591   -8.5898
            7   C1b C    19.0850   -8.5898
            8   C2b C    19.8078   -8.1732
            9   C2c C    20.5306   -8.5898
            10  C1b C    21.2493   -8.1732
            11  C1a C    20.5306   -9.4232
            12  C1b C    16.2008   -8.5898
            13  C2b C    16.9236   -8.1732
            14  C2c C    17.6464   -8.5898
            15  C1b C    18.3650   -8.1732
            16  C1a C    17.6464   -9.4232
            17  C1b C    13.3137   -8.5898
            18  C2b C    14.0365   -8.1732
            19  C2c C    14.7593   -8.5898
            20  C1b C    15.4780   -8.1732
            21  C1a C    14.7593   -9.4232
            22  C1b C    10.4267   -8.5898
            23  C2b C    11.1495   -8.1732
            24  C2c C    11.8723   -8.5898
            25  C1b C    12.5909   -8.1732
            26  C1a C    11.8723   -9.4232
            27  C2b C    25.5819   -8.1732
            28  C2c C    26.3047   -8.5898
            29  C1a C    27.0234   -8.1732
            30  C1a C    26.3047   -9.4232
            31  C8y C     9.7017   -8.1770
            32  C8y C     9.0155   -8.5846
            33  C8x C     9.7017   -7.3694
            34  C8y C     8.3079   -8.1770
            35  O1a O     9.0155   -9.3922
            36  C8x C     9.0155   -6.9659
            37  C8x C     8.3079   -7.3694
            38  O2a O     7.5858   -8.5915
            39  C1a C     6.8720   -8.1736
BOND        39
            1     9  11 1
            2    19  21 1
            3    20  12 1
            4    10   1 1
            5     4   6 1
            6    22  23 1
            7     1   2 1
            8    23  24 2
            9    12  13 1
            10   24  25 1
            11    3   4 1
            12   24  26 1
            13   25  17 1
            14   13  14 2
            15    6  27 1
            16    7   8 1
            17   27  28 2
            18   14  15 1
            19   28  29 1
            20   28  30 1
            21   14  16 1
            22   15   7 1
            23    8   9 2
            24    3   5 1
            25   17  18 1
            26    9  10 1
            27   18  19 2
            28    2   3 2
            29   19  20 1
            30   31  32 2
            31   31  33 1
            32   32  34 1
            33   32  35 1
            34   33  36 2
            35   34  37 2
            36   34  38 1
            37   38  39 1
            38   36  37 1
            39   31  22 1


entry: C05803
name: --- - 2-Hexaprenyl-6-methoxy-1,4-benzoquinone
formula: C37H54O3
kcf:
ATOM        40
            1   C1b C    21.9805   -9.0316
            2   C2b C    22.7033   -8.6149
            3   C2c C    23.4261   -9.0316
            4   C1b C    24.1447   -8.6149
            5   C1a C    23.4261   -9.8649
            6   C1b C    24.8675   -9.0316
            7   C1b C    19.0916   -9.0316
            8   C2b C    19.8144   -8.6149
            9   C2c C    20.5372   -9.0316
            10  C1b C    21.2559   -8.6149
            11  C1a C    20.5372   -9.8649
            12  C1b C    16.2046   -9.0316
            13  C2b C    16.9274   -8.6149
            14  C2c C    17.6502   -9.0316
            15  C1b C    18.3688   -8.6149
            16  C1a C    17.6502   -9.8649
            17  C1b C    13.3175   -9.0316
            18  C2b C    14.0403   -8.6149
            19  C2c C    14.7631   -9.0316
            20  C1b C    15.4818   -8.6149
            21  C1a C    14.7631   -9.8649
            22  C1b C    10.4305   -9.0316
            23  C2b C    11.1533   -8.6149
            24  C2c C    11.8761   -9.0316
            25  C1b C    12.5947   -8.6149
            26  C1a C    11.8761   -9.8649
            27  C2b C    25.5903   -8.6149
            28  C2c C    26.3131   -9.0316
            29  C1a C    27.0318   -8.6149
            30  C1a C    26.3131   -9.8649
            31  C2y C     9.7069   -8.6163
            32  C5x C     9.0172   -9.0197
            33  C2x C     9.7069   -7.8086
            34  C2y C     8.3130   -8.6163
            35  O5x O     9.0172   -9.8273
            36  C5x C     9.0172   -7.4010
            37  C2x C     8.3130   -7.8086
            38  O2a O     7.5875   -9.0266
            39  O5x O     9.0207   -6.5727
            40  C1a C     6.8737   -8.6163
BOND        40
            1    19  21 1
            2    20  12 1
            3    10   1 1
            4     4   6 1
            5    22  23 1
            6     1   2 1
            7    23  24 2
            8    12  13 1
            9    24  25 1
            10    3   4 1
            11   24  26 1
            12   25  17 1
            13   13  14 2
            14    6  27 1
            15    7   8 1
            16   27  28 2
            17   14  15 1
            18   28  29 1
            19   28  30 1
            20   14  16 1
            21   15   7 1
            22    8   9 2
            23    3   5 1
            24   17  18 1
            25    9  10 1
            26   18  19 2
            27    2   3 2
            28   19  20 1
            29    9  11 1
            30   31  32 1
            31   31  33 2
            32   32  34 1
            33   32  35 2
            34   33  36 1
            35   34  37 2
            36   34  38 1
            37   36  39 2
            38   38  40 1
            39   36  37 1
            40   31  22 1


entry: C05804
name: --- - 2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinone
formula: C38H56O3
kcf:
ATOM        41
            1   C1b C    17.1853   -8.0279
            2   C2b C    17.9081   -7.6112
            3   C2c C    18.6309   -8.0279
            4   C1b C    19.3495   -7.6112
            5   C1a C    18.6309   -8.8612
            6   C1b C    20.0723   -8.0279
            7   C1b C    14.3011   -8.0279
            8   C2b C    15.0239   -7.6112
            9   C2c C    15.7467   -8.0279
            10  C1b C    16.4653   -7.6112
            11  C1a C    15.7467   -8.8612
            12  C1b C    11.4140   -8.0279
            13  C2b C    12.1368   -7.6112
            14  C2c C    12.8596   -8.0279
            15  C1b C    13.5783   -7.6112
            16  C1a C    12.8596   -8.8612
            17  C1b C     8.5270   -8.0279
            18  C2b C     9.2498   -7.6112
            19  C2c C     9.9726   -8.0279
            20  C1b C    10.6912   -7.6112
            21  C1a C     9.9726   -8.8612
            22  C1b C     5.6395   -8.0279
            23  C2b C     6.3623   -7.6112
            24  C2c C     7.0851   -8.0279
            25  C1b C     7.8037   -7.6112
            26  C1a C     7.0851   -8.8612
            27  C2b C    20.7951   -7.6112
            28  C2c C    21.5180   -8.0279
            29  C1a C    22.2366   -7.6112
            30  C1a C    21.5180   -8.8612
            31  C2y C     4.9151   -7.6139
            32  C5x C     4.2254   -8.0208
            33  C2y C     4.9151   -6.8064
            34  C2y C     3.5178   -7.6139
            35  O5x O     4.2254   -8.8285
            36  C5x C     4.2254   -6.4022
            37  C1a C     5.6331   -6.3918
            38  C2x C     3.5178   -6.8064
            39  O2a O     2.7957   -8.0277
            40  O5x O     4.2254   -5.5738
            41  C1a C     2.0819   -7.6139
BOND        41
            1    20  12 1
            2    10   1 1
            3     4   6 1
            4    22  23 1
            5     1   2 1
            6    23  24 2
            7    12  13 1
            8    24  25 1
            9     3   4 1
            10   24  26 1
            11   25  17 1
            12   13  14 2
            13    6  27 1
            14    7   8 1
            15   27  28 2
            16   14  15 1
            17   28  29 1
            18   28  30 1
            19   14  16 1
            20   15   7 1
            21    8   9 2
            22    3   5 1
            23   17  18 1
            24    9  10 1
            25   18  19 2
            26    2   3 2
            27   19  20 1
            28    9  11 1
            29   19  21 1
            30   31  32 1
            31   31  33 2
            32   32  34 1
            33   32  35 2
            34   33  36 1
            35   33  37 1
            36   34  38 2
            37   34  39 1
            38   36  40 2
            39   39  41 1
            40   36  38 1
            41   31  22 1


entry: C05805
name: --- - 2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone
formula: C38H56O4
kcf:
ATOM        42
            1   C1b C    12.8898  -11.1708
            2   C2b C    13.6126  -10.7541
            3   C2c C    14.3354  -11.1708
            4   C1b C    15.0541  -10.7541
            5   C1a C    14.3354  -12.0041
            6   C1b C    15.7769  -11.1708
            7   C1b C    10.0028  -11.1708
            8   C2b C    10.7256  -10.7541
            9   C2c C    11.4484  -11.1708
            10  C1b C    12.1670  -10.7541
            11  C1a C    11.4484  -12.0041
            12  C1b C     7.1157  -11.1708
            13  C2b C     7.8385  -10.7541
            14  C2c C     8.5613  -11.1708
            15  C1b C     9.2800  -10.7541
            16  C1a C     8.5613  -12.0041
            17  C1b C     4.2287  -11.1708
            18  C2b C     4.9515  -10.7541
            19  C2c C     5.6743  -11.1708
            20  C1b C     6.3929  -10.7541
            21  C1a C     5.6743  -12.0041
            22  C1b C     1.3416  -11.1708
            23  C2b C     2.0644  -10.7541
            24  C2c C     2.7872  -11.1708
            25  C1b C     3.5059  -10.7541
            26  C1a C     2.7872  -12.0041
            27  C2b C    16.4997  -10.7541
            28  C2c C    17.2225  -11.1708
            29  C1a C    17.9411  -10.7541
            30  C1a C    17.2225  -12.0041
            31  C2y C     0.6152  -10.7574
            32  C5x C    -0.0745  -11.1643
            33  C2y C     0.6152   -9.9498
            34  C2y C    -0.7787  -10.7574
            35  O5x O    -0.0745  -11.9720
            36  C5x C    -0.0745   -9.5457
            37  C1a C     1.3332   -9.5353
            38  C2y C    -0.7787   -9.9498
            39  O2a O    -1.5042  -11.1712
            40  O5x O    -0.0710   -8.7174
            41  O1a O    -1.5008   -9.5319
            42  C1a C    -2.2180  -10.7574
BOND        42
            1    10   1 1
            2     4   6 1
            3    22  23 1
            4     1   2 1
            5    23  24 2
            6    12  13 1
            7    24  25 1
            8     3   4 1
            9    24  26 1
            10   25  17 1
            11   13  14 2
            12    6  27 1
            13    7   8 1
            14   27  28 2
            15   14  15 1
            16   28  29 1
            17   28  30 1
            18   14  16 1
            19   15   7 1
            20    8   9 2
            21    3   5 1
            22   17  18 1
            23    9  10 1
            24   18  19 2
            25    2   3 2
            26   19  20 1
            27    9  11 1
            28   19  21 1
            29   20  12 1
            30   31  32 1
            31   31  33 2
            32   32  34 1
            33   32  35 2
            34   33  36 1
            35   33  37 1
            36   34  38 2
            37   34  39 1
            38   36  40 2
            39   38  41 1
            40   39  42 1
            41   36  38 1
            42   31  22 1


entry: C05806
name: --- - Polyprenyl diphosphate
formula: C5H12O7P2(C5H8)n
kcf:
ATOM        19
            1   O2b O    -1.1724    0.2172
            2   P1b P    -2.0517    0.2207
            3   C1b C    -0.4103   -0.2172
            4   O2c O    -2.9345    0.2207
            5   O1c O    -2.0552   -0.6655
            6   O3b O    -2.0552    1.1035
            7   C2b C     0.3483    0.2241
            8   P1b P    -3.8172    0.2207
            9   C2c C     1.1069   -0.2103
            10  O1c O    -4.7069    0.2241
            11  O1c O    -3.8241   -0.6690
            12  O3b O    -3.8241    1.1035
            13  C1b C     1.8655    0.2310
            14  C1a C     1.1138   -1.0862
            15  C1b C     2.6897   -0.2034
            16  C2b C     3.4448    0.2414
            17  C2c C     4.2069   -0.1931
            18  C1a C     4.9655    0.2483
            19  C1a C     4.2103   -1.0690
BOND        18
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     7   9 2
            9     8  10 1
            10    8  11 1
            11    8  12 2
            12    9  13 1
            13    9  14 1
            14   13  15 1
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   17  19 1


entry: C05807
name: --- - 2-Polyprenylphenol
formula: C11H14O(C5H8)n
kcf:
ATOM        17
            1   C8y C    -1.8035    0.1793
            2   C8y C    -2.5138   -0.2345
            3   C1b C    -1.0414   -0.2552
            4   C8x C    -1.8035    1.0035
            5   C8x C    -3.2310    0.1793
            6   O1a O    -2.5138   -1.0586
            7   C2b C    -0.2828    0.1862
            8   C8x C    -2.5138    1.4172
            9   C8x C    -3.2310    1.0035
            10  C2c C     0.4759   -0.2483
            11  C1b C     1.2345    0.1966
            12  C1a C     0.4828   -1.1241
            13  C1b C     2.0586   -0.2379
            14  C2b C     2.8138    0.2034
            15  C2c C     3.5759   -0.2310
            16  C1a C     4.3345    0.2103
            17  C1a C     3.5793   -1.1069
BOND        17
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     7  10 2
            10   10  11 1
            11   10  12 1
            12   11  13 1
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   15  17 1
            17    8   9 1


entry: C05808
name: --- - 5-Hydroxy-2-polyprenylphenol
formula: C11H14O2(C5H8)n
kcf:
ATOM        18
            1   C8y C    -1.6241    0.1138
            2   C8y C    -2.3345   -0.2966
            3   C8x C    -1.6241    0.9414
            4   C1b C    -0.8621   -0.3207
            5   C8x C    -3.0517    0.1138
            6   O1a O    -2.3345   -1.1241
            7   C8x C    -2.3345    1.3517
            8   C2b C    -0.1034    0.1241
            9   C8y C    -3.0517    0.9414
            10  C2c C     0.6552   -0.3103
            11  O1a O    -3.7655    1.3517
            12  C1b C     1.4138    0.1310
            13  C1a C     0.6621   -1.1897
            14  C1b C     2.2379   -0.3034
            15  C2b C     2.9931    0.1379
            16  C2c C     3.7552   -0.2966
            17  C1a C     4.5138    0.1483
            18  C1a C     3.7586   -1.1724
BOND        18
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     8  10 2
            10    9  11 1
            11   10  12 1
            12   10  13 1
            13   12  14 1
            14   14  15 1
            15   15  16 2
            16   16  17 1
            17   16  18 1
            18    7   9 1


entry: C05809
name: --- - 3-Octaprenyl-4-hydroxybenzoate
formula: C47H70O3
kcf:
ATOM        50
            1   C1b C    21.4579   -9.2250
            2   C2b C    22.1807   -8.8125
            3   C1b C    20.7351   -8.8125
            4   C2c C    22.9035   -9.2250
            5   C1a C    23.6263   -8.8125
            6   C1a C    22.9035  -10.0583
            7   C1b C    18.5750   -9.2250
            8   C2b C    19.2978   -8.8125
            9   C1b C    17.8522   -8.8125
            10  C2c C    20.0123   -9.2250
            11  C1a C    20.0123  -10.0583
            12  C1b C    12.7978   -9.2237
            13  C2b C    13.5206   -8.8112
            14  C2c C    14.2351   -9.2237
            15  C1b C    14.9579   -8.8112
            16  C1a C    14.2351  -10.0571
            17  C1b C    15.6807   -9.2237
            18  C1b C     9.9094   -9.2237
            19  C2b C    10.6322   -8.8112
            20  C2c C    11.3550   -9.2237
            21  C1b C    12.0778   -8.8112
            22  C1a C    11.3550  -10.0571
            23  C1b C     7.0265   -9.2237
            24  C2b C     7.7493   -8.8112
            25  C2c C     8.4680   -9.2237
            26  C1b C     9.1866   -8.8112
            27  C1a C     8.4680  -10.0571
            28  C1b C     4.1353   -9.2237
            29  C2b C     4.8581   -8.8112
            30  C2c C     5.5809   -9.2237
            31  C1b C     6.3037   -8.8112
            32  C1a C     5.5809  -10.0571
            33  C1b C     1.2520   -9.2237
            34  C2b C     1.9748   -8.8112
            35  C2c C     2.6934   -9.2237
            36  C1b C     3.4120   -8.8112
            37  C1a C     2.6934  -10.0571
            38  C2b C    16.4035   -8.8112
            39  C2c C    17.1263   -9.2237
            40  C1a C    17.1263  -10.0571
            41  C8y C     0.5250   -8.8125
            42  C8x C     0.5210   -7.9999
            43  C8y C    -0.1770   -9.2185
            44  C8y C    -0.1770   -7.5915
            45  C8x C    -0.8853   -8.8116
            46  O1a O    -0.1770  -10.0303
            47  C8x C    -0.8853   -7.9999
            48  C6a C    -0.1770   -6.7797
            49  O6a O     0.5279   -6.3763
            50  O6a O    -0.8819   -6.3728
BOND        50
            1    13  14 2
            2    25  27 1
            3    26  18 1
            4     7   8 1
            5    14  15 1
            6    28  29 1
            7    29  30 2
            8    14  16 1
            9    30  31 1
            10    7   9 1
            11   30  32 1
            12   31  23 1
            13   15  17 1
            14    4   5 1
            15   33  34 1
            16    8  10 2
            17   34  35 2
            18   18  19 1
            19   35  36 1
            20   10   3 1
            21   35  37 1
            22   36  28 1
            23   19  20 2
            24   17  38 1
            25    1   3 1
            26   38  39 2
            27   39   9 1
            28   20  21 1
            29   39  40 1
            30   41  33 1
            31   10  11 1
            32   20  22 1
            33   21  12 1
            34    4   6 1
            35    1   2 1
            36   23  24 1
            37   12  13 1
            38   24  25 2
            39    2   4 2
            40   25  26 1
            41   41  42 1
            42   41  43 2
            43   42  44 2
            44   43  45 1
            45   43  46 1
            46   44  47 1
            47   44  48 1
            48   48  49 1
            49   48  50 2
            50   45  47 2


entry: C05810
name: --- - 2-Octaprenylphenol
formula: C46H70O
kcf:
ATOM        47
            1   C1b C    20.2566   -6.8471
            2   C2b C    20.9794   -6.4346
            3   C1b C    19.5338   -6.4346
            4   C2c C    21.7022   -6.8471
            5   C1a C    22.4250   -6.4346
            6   C1a C    21.7022   -7.6804
            7   C1b C    17.3737   -6.8471
            8   C2b C    18.0965   -6.4346
            9   C1b C    16.6509   -6.4346
            10  C2c C    18.8110   -6.8471
            11  C1a C    18.8110   -7.6804
            12  C1b C    11.5965   -6.8458
            13  C2b C    12.3193   -6.4333
            14  C2c C    13.0338   -6.8458
            15  C1b C    13.7566   -6.4333
            16  C1a C    13.0338   -7.6791
            17  C1b C    14.4794   -6.8458
            18  C1b C     8.7081   -6.8458
            19  C2b C     9.4309   -6.4333
            20  C2c C    10.1537   -6.8458
            21  C1b C    10.8765   -6.4333
            22  C1a C    10.1537   -7.6791
            23  C1b C     5.8252   -6.8458
            24  C2b C     6.5480   -6.4333
            25  C2c C     7.2667   -6.8458
            26  C1b C     7.9853   -6.4333
            27  C1a C     7.2667   -7.6791
            28  C1b C     2.9340   -6.8458
            29  C2b C     3.6568   -6.4333
            30  C2c C     4.3796   -6.8458
            31  C1b C     5.1024   -6.4333
            32  C1a C     4.3796   -7.6791
            33  C1b C     0.0507   -6.8458
            34  C2b C     0.7735   -6.4333
            35  C2c C     1.4921   -6.8458
            36  C1b C     2.2108   -6.4333
            37  C1a C     1.4921   -7.6791
            38  C2b C    15.2022   -6.4333
            39  C2c C    15.9250   -6.8458
            40  C1a C    15.9250   -7.6791
            41  C8y C    -0.6704   -6.4376
            42  C8y C    -1.3600   -6.8445
            43  C8x C    -0.6704   -5.6342
            44  C8x C    -2.0642   -6.4376
            45  O1a O    -1.3600   -7.6480
            46  C8x C    -1.3600   -5.2342
            47  C8x C    -2.0642   -5.6342
BOND        47
            1    24  25 2
            2     2   4 2
            3    25  26 1
            4    13  14 2
            5    25  27 1
            6    26  18 1
            7     7   8 1
            8    14  15 1
            9    28  29 1
            10   29  30 2
            11   14  16 1
            12   30  31 1
            13    7   9 1
            14   30  32 1
            15   31  23 1
            16   15  17 1
            17    4   5 1
            18   33  34 1
            19    8  10 2
            20   34  35 2
            21   18  19 1
            22   35  36 1
            23   10   3 1
            24   35  37 1
            25   36  28 1
            26   19  20 2
            27   17  38 1
            28    1   3 1
            29   38  39 2
            30   39   9 1
            31   20  21 1
            32   39  40 1
            33   10  11 1
            34   20  22 1
            35   21  12 1
            36    4   6 1
            37    1   2 1
            38   23  24 1
            39   12  13 1
            40   41  42 2
            41   41  43 1
            42   42  44 1
            43   42  45 1
            44   43  46 2
            45   44  47 2
            46   46  47 1
            47   41  33 1


entry: C05811
name: --- - 2-Octaprenyl-6-hydroxyphenol
formula: C46H70O2
kcf:
ATOM        48
            1   C1b C    21.5954   -6.1306
            2   C2b C    22.3515   -5.7472
            3   C1b C    20.8309   -5.7472
            4   C2c C    23.1118   -6.1306
            5   C1a C    23.8680   -5.7472
            6   C1a C    23.1118   -6.9014
            7   C1b C    18.5625   -6.1306
            8   C2b C    19.3270   -5.7472
            9   C1b C    17.8064   -5.7472
            10  C2c C    20.0748   -6.1306
            11  C1a C    20.0748   -6.9014
            12  C1b C    12.5020   -6.1293
            13  C2b C    13.2664   -5.7459
            14  C2c C    14.0143   -6.1293
            15  C1b C    14.7704   -5.7459
            16  C1a C    14.0143   -6.9001
            17  C1b C    15.5307   -6.1293
            18  C1b C     9.4719   -6.1293
            19  C2b C    10.2322   -5.7459
            20  C2c C    10.9925   -6.1293
            21  C1b C    11.7486   -5.7459
            22  C1a C    10.9925   -6.9001
            23  C1b C     6.4515   -6.1293
            24  C2b C     7.2076   -5.7459
            25  C2c C     7.9597   -6.1293
            26  C1b C     8.7116   -5.7459
            27  C1a C     7.9597   -6.9001
            28  C1b C     3.4186   -6.1293
            29  C2b C     4.1748   -5.7459
            30  C2c C     4.9351   -6.1293
            31  C1b C     5.6912   -5.7459
            32  C1a C     4.9351   -6.9001
            33  C1b C     0.3895   -6.1293
            34  C2b C     1.1498   -5.7459
            35  C2c C     1.9017   -6.1293
            36  C1b C     2.6621   -5.7459
            37  C1a C     1.9017   -6.9001
            38  C2b C    16.2868   -5.7459
            39  C2c C    17.0471   -6.1293
            40  C1a C    17.0471   -6.9001
            41  C8y C    -0.3695   -5.7543
            42  C8y C    -1.0509   -6.1578
            43  C8x C    -0.3695   -4.9592
            44  C8y C    -1.7426   -5.7543
            45  O1a O    -1.0509   -6.9529
            46  C8x C    -1.0509   -4.5641
            47  C8x C    -1.7426   -4.9592
            48  O1a O    -2.4514   -6.1647
BOND        48
            1    14  15 1
            2    28  29 1
            3    29  30 2
            4    14  16 1
            5    30  31 1
            6     7   9 1
            7    30  32 1
            8    31  23 1
            9    15  17 1
            10    4   5 1
            11   33  34 1
            12    8  10 2
            13   34  35 2
            14   18  19 1
            15   35  36 1
            16   10   3 1
            17   35  37 1
            18   36  28 1
            19   19  20 2
            20   17  38 1
            21    1   3 1
            22   38  39 2
            23   39   9 1
            24   20  21 1
            25   39  40 1
            26   10  11 1
            27   20  22 1
            28   21  12 1
            29    4   6 1
            30    1   2 1
            31   23  24 1
            32   12  13 1
            33   41  33 1
            34   24  25 2
            35    2   4 2
            36   25  26 1
            37   13  14 2
            38   25  27 1
            39   26  18 1
            40    7   8 1
            41   41  42 2
            42   41  43 1
            43   42  44 1
            44   42  45 1
            45   43  46 2
            46   44  47 2
            47   44  48 1
            48   46  47 1


entry: C05812
name: --- - 2-Octaprenyl-6-methoxyphenol
formula: C47H72O2
kcf:
ATOM        49
            1   C1b C    23.3358   -7.9250
            2   C2b C    24.0919   -7.5416
            3   C1b C    22.5713   -7.5416
            4   C2c C    24.8564   -7.9250
            5   C1a C    25.6125   -7.5416
            6   C1a C    24.8564   -8.6958
            7   C1b C    20.3070   -7.9250
            8   C2b C    21.0673   -7.5416
            9   C1b C    19.5509   -7.5416
            10  C2c C    21.8152   -7.9250
            11  C1a C    21.8152   -8.6958
            12  C1b C    14.2423   -7.9237
            13  C2b C    15.0068   -7.5403
            14  C2c C    15.7588   -7.9237
            15  C1b C    16.5149   -7.5403
            16  C1a C    15.7588   -8.6945
            17  C1b C    17.2752   -7.9237
            18  C1b C    11.2164   -7.9237
            19  C2b C    11.9726   -7.5403
            20  C2c C    12.7329   -7.9237
            21  C1b C    13.4890   -7.5403
            22  C1a C    12.7329   -8.6945
            23  C1b C     8.1960   -7.9237
            24  C2b C     8.9522   -7.5403
            25  C2c C     9.7042   -7.9237
            26  C1b C    10.4561   -7.5403
            27  C1a C     9.7042   -8.6945
            28  C1b C     5.1590   -7.9237
            29  C2b C     5.9151   -7.5403
            30  C2c C     6.6796   -7.9237
            31  C1b C     7.4357   -7.5403
            32  C1a C     6.6796   -8.6945
            33  C1b C     2.1340   -7.9237
            34  C2b C     2.8902   -7.5403
            35  C2c C     3.6421   -7.9237
            36  C1b C     4.4025   -7.5403
            37  C1a C     3.6421   -8.6945
            38  C2b C    18.0314   -7.5403
            39  C2c C    18.7917   -7.9237
            40  C1a C    18.7917   -8.6945
            41  C8y C     1.3750   -7.5487
            42  C8y C     0.6936   -7.9522
            43  C8x C     1.3750   -6.7536
            44  C8y C     0.0020   -7.5487
            45  O1a O     0.6936   -8.7473
            46  C8x C     0.6936   -6.3585
            47  C8x C     0.0020   -6.7536
            48  O2a O    -0.7076   -7.9591
            49  C1a C    -1.4207   -7.5453
BOND        49
            1    28  29 1
            2    29  30 2
            3    14  16 1
            4    30  31 1
            5     7   9 1
            6    30  32 1
            7    31  23 1
            8    15  17 1
            9     4   5 1
            10   33  34 1
            11    8  10 2
            12   34  35 2
            13   18  19 1
            14   35  36 1
            15   10   3 1
            16   35  37 1
            17   36  28 1
            18   19  20 2
            19   17  38 1
            20    1   3 1
            21   38  39 2
            22   39   9 1
            23   20  21 1
            24   39  40 1
            25   10  11 1
            26   20  22 1
            27   21  12 1
            28    4   6 1
            29    1   2 1
            30   23  24 1
            31   12  13 1
            32   41  33 1
            33   24  25 2
            34    2   4 2
            35   25  26 1
            36   13  14 2
            37   25  27 1
            38   26  18 1
            39    7   8 1
            40   14  15 1
            41   41  42 2
            42   41  43 1
            43   42  44 1
            44   42  45 1
            45   43  46 2
            46   44  47 2
            47   44  48 1
            48   48  49 1
            49   46  47 1


entry: C05813
name: --- - 2-Octaprenyl-6-methoxy-1,4-benzoquinone
formula: C47H70O3
kcf:
ATOM        50
            1   C1b C    54.2503  -19.6260
            2   C2b C    55.5326  -18.9832
            3   C1b C    52.9542  -18.9832
            4   C2c C    56.8288  -19.6260
            5   C1a C    58.1111  -18.9832
            6   C1a C    56.8288  -20.9330
            7   C1b C    49.1147  -19.6260
            8   C2b C    50.4039  -18.9832
            9   C1b C    47.8326  -18.9832
            10  C2c C    51.6719  -19.6260
            11  C1a C    51.6719  -20.9330
            12  C1b C    38.8309  -19.6238
            13  C2b C    40.1273  -18.9810
            14  C2c C    41.4024  -19.6238
            15  C1b C    42.6845  -18.9810
            16  C1a C    41.4024  -20.9308
            17  C1b C    43.9737  -19.6238
            18  C1b C    33.7000  -19.6238
            19  C2b C    34.9821  -18.9810
            20  C2c C    36.2713  -19.6238
            21  C1b C    37.5536  -18.9810
            22  C1a C    36.2713  -20.9308
            23  C1b C    28.5784  -19.6238
            24  C2b C    29.8605  -18.9810
            25  C2c C    31.1358  -19.6238
            26  C1b C    32.4108  -18.9810
            27  C1a C    31.1358  -20.9308
            28  C1b C    23.4286  -19.6238
            29  C2b C    24.7107  -18.9810
            30  C2c C    26.0071  -19.6238
            31  C1b C    27.2892  -18.9810
            32  C1a C    26.0071  -20.9308
            33  C1b C    18.2992  -19.6238
            34  C2b C    19.5813  -18.9810
            35  C2c C    20.8565  -19.6238
            36  C1b C    22.1457  -18.9810
            37  C1a C    20.8565  -20.9308
            38  C2b C    45.2558  -18.9810
            39  C2c C    46.5450  -19.6238
            40  C1a C    46.5450  -20.9308
            41  C2y C    17.0122  -18.9950
            42  C5x C    15.8570  -19.6709
            43  C2x C    17.0122  -17.6468
            44  C2y C    14.6841  -18.9950
            45  O5x O    15.8570  -21.0892
            46  C5x C    15.8570  -16.9686
            47  C2x C    14.6841  -17.6468
            48  O2a O    13.4749  -19.6826
            49  O5x O    15.8627  -15.6552
            50  C1a C    12.2716  -18.9950
BOND        50
            1    29  30 2
            2    14  16 1
            3    30  31 1
            4     7   9 1
            5    30  32 1
            6    31  23 1
            7    15  17 1
            8     4   5 1
            9    33  34 1
            10    8  10 2
            11   34  35 2
            12   18  19 1
            13   35  36 1
            14   10   3 1
            15   35  37 1
            16   36  28 1
            17   19  20 2
            18   17  38 1
            19    1   3 1
            20   38  39 2
            21   39   9 1
            22   20  21 1
            23   39  40 1
            24   10  11 1
            25   20  22 1
            26   21  12 1
            27    4   6 1
            28    1   2 1
            29   23  24 1
            30   12  13 1
            31   41  33 1
            32   24  25 2
            33    2   4 2
            34   25  26 1
            35   13  14 2
            36   25  27 1
            37   26  18 1
            38    7   8 1
            39   14  15 1
            40   28  29 1
            41   41  42 1
            42   41  43 2
            43   42  44 1
            44   42  45 2
            45   43  46 1
            46   44  47 2
            47   44  48 1
            48   46  49 2
            49   48  50 1
            50   46  47 1


entry: C05814
name: --- - 2-Octaprenyl-3-methyl-6-methoxy-1,4-benzoquinone
formula: C48H72O3
kcf:
ATOM        51
            1   C1b C    24.0895   -6.0148
            2   C2b C    24.8457   -5.6356
            3   C1b C    23.3251   -5.6356
            4   C2c C    25.6101   -6.0148
            5   C1a C    26.3663   -5.6356
            6   C1a C    25.6101   -6.7856
            7   C1b C    21.0608   -6.0148
            8   C2b C    21.8211   -5.6356
            9   C1b C    20.3047   -5.6356
            10  C2c C    22.5689   -6.0148
            11  C1a C    22.5689   -6.7856
            12  C1b C    14.9961   -6.0135
            13  C2b C    15.7606   -5.6343
            14  C2c C    16.5126   -6.0135
            15  C1b C    17.2687   -5.6343
            16  C1a C    16.5126   -6.7843
            17  C1b C    18.0290   -6.0135
            18  C1b C    11.9702   -6.0135
            19  C2b C    12.7263   -5.6343
            20  C2c C    13.4866   -6.0135
            21  C1b C    14.2428   -5.6343
            22  C1a C    13.4866   -6.7843
            23  C1b C     8.9498   -6.0135
            24  C2b C     9.7059   -5.6343
            25  C2c C    10.4580   -6.0135
            26  C1b C    11.2099   -5.6343
            27  C1a C    10.4580   -6.7843
            28  C1b C     5.9128   -6.0135
            29  C2b C     6.6689   -5.6343
            30  C2c C     7.4334   -6.0135
            31  C1b C     8.1895   -5.6343
            32  C1a C     7.4334   -6.7843
            33  C1b C     2.8878   -6.0135
            34  C2b C     3.6439   -5.6343
            35  C2c C     4.3959   -6.0135
            36  C1b C     5.1562   -5.6343
            37  C1a C     4.3959   -6.7843
            38  C2b C    18.7851   -5.6343
            39  C2c C    19.5454   -6.0135
            40  C1a C    19.5454   -6.7843
            41  C2y C     2.1288   -5.6427
            42  C5x C     1.4474   -6.0413
            43  C2y C     2.1288   -4.8475
            44  C2y C     0.7557   -5.6427
            45  O5x O     1.4474   -6.8329
            46  C5x C     1.4474   -4.4475
            47  C1a C     2.8342   -4.4372
            48  C2x C     0.7557   -4.8475
            49  O2a O     0.0427   -6.0447
            50  O5x O     1.4509   -3.6283
            51  C1a C    -0.6669   -5.6427
BOND        51
            1    14  16 1
            2    30  31 1
            3     7   9 1
            4    30  32 1
            5    31  23 1
            6    15  17 1
            7     4   5 1
            8    33  34 1
            9     8  10 2
            10   34  35 2
            11   18  19 1
            12   35  36 1
            13   10   3 1
            14   35  37 1
            15   36  28 1
            16   19  20 2
            17   17  38 1
            18    1   3 1
            19   38  39 2
            20   39   9 1
            21   20  21 1
            22   39  40 1
            23   10  11 1
            24   20  22 1
            25   21  12 1
            26    4   6 1
            27    1   2 1
            28   23  24 1
            29   12  13 1
            30   41  33 1
            31   24  25 2
            32    2   4 2
            33   25  26 1
            34   13  14 2
            35   25  27 1
            36   26  18 1
            37    7   8 1
            38   14  15 1
            39   28  29 1
            40   29  30 2
            41   41  42 1
            42   41  43 2
            43   42  44 1
            44   42  45 2
            45   43  46 1
            46   43  47 1
            47   44  48 2
            48   44  49 1
            49   46  50 2
            50   49  51 1
            51   46  48 1


entry: C05815
name: --- - 2-Octaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone
formula: C48H72O4
kcf:
ATOM        52
            1   C1b C    18.3215   -8.1694
            2   C2b C    19.0401   -7.7527
            3   C2c C    19.7588   -8.1694
            4   C1a C    20.4774   -7.7527
            5   C1a C    19.7588   -8.9986
            6   C1b C    15.4511   -8.1694
            7   C2b C    16.1656   -7.7527
            8   C2c C    16.8842   -8.1694
            9   C1b C    17.6029   -7.7527
            10  C1a C    16.8842   -8.9986
            11  C1b C    12.5766   -8.1694
            12  C2b C    13.2952   -7.7527
            13  C2c C    14.0138   -8.1694
            14  C1b C    14.7325   -7.7527
            15  C1a C    14.0138   -8.9986
            16  C1b C     9.7057   -8.1694
            17  C2b C    10.4202   -7.7527
            18  C2c C    11.1388   -8.1694
            19  C1b C    11.8575   -7.7527
            20  C1a C    11.1388   -8.9986
            21  C1b C     6.8307   -8.1694
            22  C2b C     7.5494   -7.7527
            23  C2c C     8.2680   -8.1694
            24  C1b C     8.9866   -7.7527
            25  C1a C     8.2680   -8.9986
            26  C1b C     3.9641   -8.1694
            27  C2b C     4.6785   -7.7527
            28  C2c C     5.3972   -8.1694
            29  C1b C     6.1158   -7.7527
            30  C1a C     5.3972   -8.9986
            31  C1b C     1.0928   -8.1694
            32  C2b C     1.8114   -7.7527
            33  C2c C     2.5301   -8.1694
            34  C1b C     3.2487   -7.7527
            35  C1a C     2.5301   -8.9986
            36  C1b C    -1.7776   -8.1694
            37  C2b C    -1.0590   -7.7527
            38  C2c C    -0.3445   -8.1694
            39  C1b C     0.3741   -7.7527
            40  C1a C    -0.3445   -8.9986
            41  C2y C    -2.5224   -7.7453
            42  C5x C    -3.2121   -8.1487
            43  C2y C    -2.5224   -6.9418
            44  C2y C    -3.9121   -7.7453
            45  O5x O    -3.2121   -8.9522
            46  C5x C    -3.2121   -6.5384
            47  C1a C    -1.8052   -6.5280
            48  C2y C    -3.9121   -6.9418
            49  O2a O    -4.6301   -8.1556
            50  O5x O    -3.2086   -5.7142
            51  O1a O    -4.6301   -6.5280
            52  C1a C    -5.3439   -7.7418
BOND        52
            1    26  27 1
            2    14   6 1
            3    27  28 2
            4     7   8 2
            5    28  29 1
            6    29  21 1
            7    13  15 1
            8    28  30 1
            9     8   9 1
            10   31  32 1
            11   16  17 1
            12   32  33 2
            13    9   1 1
            14   33  34 1
            15   34  26 1
            16   17  18 2
            17   33  35 1
            18    3   5 1
            19   18  19 1
            20   36  37 1
            21   19  11 1
            22   37  38 2
            23    8  10 1
            24   38  39 1
            25   39  31 1
            26   18  20 1
            27   38  40 1
            28    2   3 2
            29    1   2 1
            30   21  22 1
            31   11  12 1
            32   22  23 2
            33    6   7 1
            34   23  24 1
            35   24  16 1
            36   12  13 2
            37   23  25 1
            38    3   4 1
            39   13  14 1
            40   41  42 1
            41   41  43 2
            42   41  36 1
            43   42  44 1
            44   42  45 2
            45   43  46 1
            46   43  47 1
            47   44  48 2
            48   44  49 1
            49   46  50 2
            50   48  51 1
            51   49  52 1
            52   46  48 1


entry: C05816
name: --- - Succinate semialdehyde-thiamin diphosphate anion
formula: C16H24N4O10P2S
kcf:
ATOM        33
            1   N5y N    -2.4759    0.4690 #+
            2   C1b C    -3.3828    0.7172
            3   C8y C    -1.9035   -0.1207
            4   C8x C    -2.0724    1.2379
            5   C8y C    -4.0241    0.3483
            6   C8y C    -1.2448    0.2138
            7   C1a C    -2.0172   -0.8483
            8   S2x S    -1.3517    0.9483
            9   C8y C    -4.0241   -0.3931
            10  C8x C    -4.6724    0.7172
            11  C1b C    -0.5828   -0.1241
            12  N5x N    -4.6724   -0.7690
            13  N1a N    -3.3828   -0.7655
            14  N5x N    -5.3103    0.3483
            15  C1b C     0.0345    0.2724
            16  C8y C    -5.3103   -0.3931
            17  O2b O     0.6931   -0.0621
            18  C1a C    -5.9448   -0.7621
            19  P1b P     1.3138    0.3379
            20  O2c O     1.9690    0.0000
            21  O1c O     1.5379   -0.3690
            22  O3b O     1.2793    1.0724
            23  P1b P     2.5931    0.3966
            24  O2b O     3.2448    0.0621
            25  O1c O     2.8172   -0.3000
            26  O3b O     2.5586    1.1379
            27  C1d C     3.9828    0.1379 #-
            28  C1b C     4.4172   -0.4621
            29  O1a O     3.5517    0.8931
            30  C1b C     5.1552   -0.3862
            31  C6a C     5.5931   -0.9862
            32  O6a O     6.3310   -0.9103
            33  O6a O     5.2862   -1.6655
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     5  10 1
            10    6  11 1
            11    9  12 1
            12    9  13 1
            13   10  14 2
            14   11  15 1
            15   12  16 2
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   19  20 1
            20   19  21 1
            21   19  22 2
            22   20  23 1
            23   23  24 1
            24   23  25 1
            25   23  26 2
            26   24  27 1
            27   27  28 1
            28   27  29 1
            29   28  30 1
            30   30  31 1
            31   31  32 1
            32   31  33 2
            33    6   8 1
            34   14  16 1


entry: C05817
formula: C11H12O6
name:
--- 
- 2-Succinyl-6-hydroxy-2,4-cyclohexadiene-1-carboxylate
- (1S,6R)-6-Hydroxy-2-succinylcyclohexa-2,4-diene-1-carboxylate

kcf:
ATOM        17
            1   C2y C    -0.3483   -0.2310
            2   C1y C    -1.0448    0.2034
            3   C5a C     0.3793    0.1552
            4   C2x C    -0.3724   -1.0552
            5   C1y C    -1.7724   -0.1828
            6   C6a C    -1.0172    1.0310
            7   C1b C     1.0793   -0.2828
            8   O5a O     0.4069    0.9828
            9   C2x C    -1.1035   -1.4448
            10  C2x C    -1.8035   -1.0069
            11  O1a O    -2.4724    0.2552
            12  O6a O    -1.7172    1.4655
            13  O6a O    -0.2897    1.4172
            14  C1b C     1.8103    0.1103
            15  C6a C     2.5207   -0.3241
            16  O6a O     3.2517    0.0655
            17  O6a O     2.4897   -1.1586
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    6  12 1
            12    6  13 2
            13    7  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 2
            17    9  10 2


entry: C05818
name: --- - 2-Demethylmenaquinone
formula: C15H14O2(C5H8)n
kcf:
ATOM        22
            1   C8y C    -2.4138    0.0000
            2   C8y C    -2.4172    0.8069
            3   C5x C    -1.7172   -0.4000
            4   C8x C    -3.1103   -0.4069
            5   C5x C    -1.7172    1.2069
            6   C8x C    -3.1172    1.2103
            7   C2y C    -1.0276    0.0034
            8   O5x O    -1.7172   -1.2034
            9   C8x C    -3.8138   -0.0034
            10  C2x C    -1.0276    0.8069
            11  O5x O    -1.7138    2.0345
            12  C8x C    -3.8138    0.8034
            13  C1b C    -0.2793   -0.4207
            14  C2b C     0.4586    0.0103
            15  C2c C     1.2000   -0.4138
            16  C1b C     1.9414    0.0172
            17  C1a C     1.2069   -1.2690
            18  C1b C     2.7621   -0.4034
            19  C2b C     3.4966    0.0241
            20  C2c C     4.2414   -0.3966
            21  C1a C     4.9793    0.0310
            22  C1a C     4.2448   -1.2517
BOND        23
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   15  17 1
            17   16  18 1
            18   18  19 1
            19   19  20 2
            20   20  21 1
            21   20  22 1
            22    7  10 2
            23    9  12 1


entry: C05819
name: --- - Menaquinol - Reduced menaquinone
formula: C16H18O2(C5H8)n
kcf:
ATOM        23
            1   C8y C    -2.4035   -0.0448
            2   C8y C    -2.4035    0.7621
            3   C8y C    -1.7035   -0.4483
            4   C8x C    -3.1000   -0.4517
            5   C8y C    -1.7035    1.1621
            6   C8x C    -3.1069    1.1621
            7   C8y C    -1.0138   -0.0414
            8   O1a O    -1.7035   -1.2517
            9   C8x C    -3.8000   -0.0517
            10  C8y C    -1.0138    0.7621
            11  O1a O    -1.7000    1.9897
            12  C8x C    -3.8034    0.7586
            13  C1b C    -0.2690   -0.4690
            14  C1a C    -0.3000    1.1724
            15  C2b C     0.4690   -0.0345
            16  C2c C     1.2103   -0.4621
            17  C1b C     1.9517   -0.0276
            18  C1a C     1.2172   -1.3172
            19  C1b C     2.7724   -0.4517
            20  C2b C     3.5069   -0.0207
            21  C2c C     4.2517   -0.4448
            22  C1a C     4.9897   -0.0138
            23  C1a C     4.2552   -1.3000
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 2
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13   10  14 1
            14   13  15 1
            15   15  16 2
            16   16  17 1
            17   16  18 1
            18   17  19 1
            19   19  20 1
            20   20  21 2
            21   21  22 1
            22   21  23 1
            23    7  10 1
            24    9  12 1


entry: C05820
name: --- - (L-Seryl)adenylate
formula: C13H21N6O9P
kcf:
ATOM        29
            1   N4y N     1.4655    0.0448
            2   C1y C     0.6759   -0.2138
            3   C8y C     2.2552    0.3000
            4   C8x C     0.9793    0.7207
            5   C1y C     0.4172   -1.0035
            6   O2x O     0.0000    0.2759
            7   C8y C     2.2552    1.1310
            8   N5x N     2.9724   -0.1103
            9   N4x N     1.4690    1.3862
            10  C1y C    -0.4103   -1.0035
            11  O1a O     0.7931   -1.6379
            12  C1y C    -0.6690   -0.2138
            13  C8y C     2.9724    1.5448
            14  C8x C     3.6897    0.3000
            15  O2b O    -0.9034   -1.6690
            16  C1b C    -1.4621    0.0483
            17  N5x N     3.6897    1.1276
            18  N1a N     2.9759    2.3724
            19  P1b P    -0.9069   -2.5000
            20  O7a O    -1.4586    0.8759
            21  O1c O    -1.7379   -2.4931
            22  O1c O    -0.0793   -2.5000
            23  O3b O    -0.9103   -3.3276
            24  C7a C    -2.1724    1.2931
            25  C1c C    -2.8931    0.8828
            26  O7a O    -2.1690    2.1207
            27  C1b C    -3.6103    1.3000
            28  N1a N    -2.9000    0.0552
            29  O1a O    -4.3310    0.8897
BOND        31
            1     2   1 1 #Up
            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 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 2
            26   25  27 1
            27   25  28 1 #Down
            28   27  29 1
            29    7   9 1
            30   10  12 1
            31   14  17 1


entry: C05821
formula: C30H27N3O15
name:
--- 
- Enterochelin
- Enterobactin
- Tri-(2,3-dihydroxy-N-benzoyl-L-serine)-ester
- Tri-(N-(2,3-dihydroxybenzoyl)-L-serine)-ester

kcf:
ATOM        48
            1   C8y C     7.1980  -18.4151
            2   C5a C     7.1980  -17.5833
            3   C8y C     7.9194  -18.8220
            4   C8x C     6.4835  -18.8220
            5   N1b N     7.9159  -17.1689
            6   O5a O     6.4801  -17.1689
            7   C8y C     7.9194  -19.6503
            8   O1a O     8.6374  -18.4082
            9   C8x C     6.4835  -19.6503
            10  C1y C     7.9159  -16.3371
            11  C8x C     7.2014  -20.0682
            12  O1a O     8.6374  -20.0682
            13  C7x C     8.6339  -15.9267
            14  C1x C     7.1980  -15.9267
            15  O7x O     8.6339  -15.0984
            16  O7x O     9.3553  -16.3371
            17  O7x O     7.1980  -15.0984
            18  C1x C     9.3553  -14.6805
            19  C7x C     6.4801  -14.6805
            20  C1y C     9.3553  -13.8522
            21  C1y C     6.4801  -13.8522
            22  O7x O     5.7663  -15.0984
            23  N1b N    10.0733  -13.4384
            24  C7x C     8.6339  -13.4384
            25  N1b N     5.7663  -13.4384
            26  C1x C     7.1980  -13.4384
            27  C5a C    10.7913  -13.8522
            28  O7x O     7.9159  -13.8522
            29  O7x O     8.6339  -12.6100
            30  C5a C     5.0448  -13.8522
            31  C8y C    11.5092  -13.4384
            32  O5a O    10.7913  -14.6805
            33  C8y C     4.3268  -13.4384
            34  O5a O     5.0448  -14.6805
            35  C8y C    12.2195  -13.8487
            36  C8x C    11.5057  -12.6066
            37  C8y C     3.6124  -13.8556
            38  C8x C     4.3303  -12.6135
            39  C8y C    12.9375  -13.4384
            40  O1a O    12.2195  -14.6805
            41  C8x C    12.2195  -12.1921
            42  C8y C     2.8944  -13.4418
            43  O1a O     3.6158  -14.6839
            44  C8x C     3.6124  -12.1956
            45  C8x C    12.9375  -12.6066
            46  O1a O    13.6555  -13.8487
            47  C8x C     2.8944  -12.6135
            48  O1a O     2.1730  -13.8556
BOND        51
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9    10   5 1 #Up
            10    7  11 1
            11    7  12 1
            12   10  13 1
            13   10  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   19  22 2
            22   20  23 1 #Up
            23   20  24 1
            24   21  25 1 #Up
            25   21  26 1
            26   23  27 1
            27   24  28 1
            28   24  29 2
            29   25  30 1
            30   27  31 1
            31   27  32 2
            32   30  33 1
            33   30  34 2
            34   31  35 2
            35   31  36 1
            36   33  37 1
            37   33  38 2
            38   35  39 1
            39   35  40 1
            40   36  41 2
            41   37  42 2
            42   37  43 1
            43   38  44 1
            44   39  45 2
            45   39  46 1
            46   42  47 1
            47   42  48 1
            48    9  11 2
            49   26  28 1
            50   41  45 1
            51   44  47 2


entry: C05822
name: --- - 3'-CMP - Cytidine 3'-phosphate
formula: C9H14N3O8P
kcf:
ATOM        21
            1   C1y C     0.6448   -0.2310
            2   N4y N     1.1379    1.0759
            3   C1y C     0.4034   -0.9690
            4   O2x O    -0.0069    0.2345
            5   C8y C     0.4552    1.4759
            6   C8x C     1.8241    1.4621
            7   C1y C    -0.3862   -0.9690
            8   O1a O     0.8690   -1.5966
            9   C1y C    -0.6379   -0.2207
            10  N5x N     0.4586    2.2586
            11  O5x O    -0.2241    1.0862
            12  C8x C     1.8241    2.2552
            13  O2b O    -0.8483   -1.6035
            14  C1b C    -1.3793    0.0103
            15  C8y C     1.1379    2.6552
            16  P1b P    -1.1759   -2.3966
            17  O1a O    -1.9552   -0.5172
            18  N1a N     1.1379    3.4345
            19  O1c O    -0.3172   -2.3966
            20  O1c O    -1.7862   -1.7931
            21  O3b O    -1.1759   -3.2586
BOND        22
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Down
            13    9  14 1 #Up
            14   10  15 2
            15   13  16 1
            16   14  17 1
            17   15  18 1
            18   16  19 1
            19   16  20 1
            20   16  21 2
            21    7   9 1
            22   12  15 1


entry: C05823
name: --- - 3-Mercaptolactate
formula: C3H5O3S
kcf:
ATOM        7
            1   C1c C    -0.0897   -0.1586
            2   C6a C     0.5552    0.2138
            3   C1b C    -0.7414    0.2103
            4   O1a O    -0.0931   -0.9103
            5   O6a O     0.5517    0.9655
            6   O0  O     1.2069   -0.1552 #-
            7   S1a S    -1.3862   -0.1655
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1


entry: C05824
name: --- - S-Sulfo-L-cysteine
formula: C3H7NO5S2
kcf:
ATOM        11
            1   S4a S    19.7195  -16.5101
            2   S3a S    20.9351  -15.8145
            3   O1d O    18.4982  -15.8028
            4   O3c O    19.7136  -17.9068
            5   O3c O    19.3630  -15.1542
            6   C1b C    22.1506  -16.5158
            7   C1c C    23.3526  -15.8071
            8   C6a C    24.5601  -16.5062
            9   O6a O    25.7677  -15.7999
            10  N1a N    23.3470  -14.4088
            11  O6a O    24.5632  -17.9044
BOND        10
            1     2   6 1
            2     6   7 1
            3     1   2 1
            4     7   8 1
            5     1   3 1
            6     8   9 1
            7     1   4 2
            8     7  10 1 #Down
            9     1   5 2
            10    8  11 2


entry: C05825
name: --- - 2-Amino-5-oxohexanoate
formula: C6H11NO3
kcf:
ATOM        10
            1   C1c C     5.8517  -12.2461
            2   C1b C     5.1361  -11.8355
            3   C6a C     6.5667  -11.8320
            4   N1a N     5.8483  -13.0770
            5   C1b C     4.4246  -12.2530
            6   O6a O     7.2823  -12.2427
            7   O6a O     6.5633  -11.0012
            8   C5a C     3.7130  -11.8389
            9   C1a C     2.9940  -12.2565
            10  O5a O     3.7082  -11.0151
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     8  10 2


entry: C05827
formula: C6H8N2O
name:
--- 
- Methylimidazole acetaldehyde
- 1-Methylimidazole-4-acetaldehyde
- Methylimidazoleacetaldehyde

kcf:
ATOM        9
            1   C8y C    -0.0759   -0.2103
            2   C8x C     0.1517    0.5034
            3   N5x N    -0.8345   -0.2138
            4   C1b C     0.2897   -0.8586
            5   N4y N    -0.4586    0.9414
            6   C8x C    -1.0690    0.5034
            7   C4a C     1.0448   -0.8586
            8   C1a C    -0.4655    1.6965
            9   O4a O     1.4207   -1.5069
BOND        9
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     7   9 2
            9     5   6 1


entry: C05828
formula: C6H8N2O2
name:
--- 
- Methylimidazoleacetic acid
- Tele-methylimidazoleacetic acid
- 1-Methyl-4-imidazoleacetic acid
- 1-Methylimidazole-4-acetate
- Methylimidazoleacetate

kcf:
ATOM        10
            1   C8y C    -0.2172   -0.1897
            2   C8x C     0.0103    0.5241
            3   N5x N    -0.9759   -0.1931
            4   C1b C     0.1483   -0.8379
            5   N4y N    -0.6000    0.9621
            6   C8x C    -1.2103    0.5241
            7   C6a C     0.9034   -0.8379
            8   C1a C    -0.6069    1.7172
            9   O6a O     1.2724   -0.1862
            10  O6a O     1.2793   -1.4862
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 1
            8     7   9 1
            9     7  10 2
            10    5   6 1


entry: C05829
name: --- - N-Carbamyl-L-glutamate
formula: C6H10N2O5
kcf:
ATOM        13
            1   C1c C     0.0586   -0.5345
            2   C1b C     0.4310    0.1172
            3   N1b N    -0.5862   -0.9138
            4   C6a C     0.7034   -0.9069
            5   C1b C     0.0517    0.7655
            6   C5a C    -1.2310   -0.5379
            7   O6a O     1.3517   -0.5276
            8   O6a O     0.7000   -1.6586
            9   C6a C     0.4207    1.4172
            10  N1a N    -1.8793   -0.9172
            11  O5a O    -1.2379    0.2138
            12  O6a O     0.0414    2.0655
            13  O6a O     1.1724    1.4172
BOND        12
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 1
            10    6  11 2
            11    9  12 1
            12    9  13 2


entry: C05830
name: --- - 8-Methoxykynurenate
formula: C11H9NO4
kcf:
ATOM        16
            1   C8y C    -0.4000   -0.0828
            2   C8y C    -0.3931    0.6690
            3   C8y C    -1.0483   -0.4517
            4   N5x N     0.2483   -0.4655
            5   C8y C     0.2621    1.0379
            6   C8x C    -1.0414    1.0483
            7   C8x C    -1.6965   -0.0724
            8   O2a O    -1.0552   -1.2000
            9   C8y C     0.9000   -0.0966
            10  C8x C     0.9069    0.6552
            11  O1a O     0.2552    1.7897
            12  C8x C    -1.6931    0.6759
            13  C1a C    -0.5241   -1.7276
            14  C6a C     1.5448   -0.4690
            15  O6a O     2.1931   -0.0897
            16  O6a O     1.5414   -1.2207
BOND        17
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    8  13 1
            13    9  14 1
            14   14  15 1
            15   14  16 2
            16    7  12 2
            17    9  10 1


entry: C05831
name: --- - 3-Methoxyanthranilate
formula: C8H9NO3
kcf:
ATOM        12
            1   C8y C     0.1276    0.5483
            2   C8y C     0.1241   -0.2793
            3   C8x C    -0.5897    0.9655
            4   C6a C     0.8379    0.9690
            5   C8y C    -0.6000   -0.6931
            6   N1a N     0.8310   -0.6931
            7   C8x C    -1.3103    0.5552
            8   O6a O     1.5517    0.5552
            9   O6a O     0.8379    1.7931
            10  C8x C    -1.3138   -0.2724
            11  O2a O    -0.6069   -1.5207
            12  C1a C     0.1103   -1.9310
BOND        12
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11   11  12 1
            12    7  10 2


entry: C05832
name: --- - 5-Hydroxyindoleacetylglycine
formula: C12H12N2O4
kcf:
ATOM        18
            1   C8y C    -1.4379    0.1241
            2   C8y C    -1.4414   -0.6276
            3   C8y C    -0.1379    0.1172
            4   C8x C    -2.0862    0.5000
            5   N4x N    -0.7931   -1.0069
            6   C8x C    -2.0931   -1.0000
            7   C8x C    -0.1379   -0.6345
            8   C1b C     0.5103    0.4966
            9   C8y C    -2.7379    0.1310
            10  C8x C    -2.7414   -0.6207
            11  C5a C     1.1552    0.1207
            12  O1a O    -3.3862    0.5069
            13  N1b N     1.8000    0.5000
            14  O5a O     1.1517   -0.6276
            15  C1b C     2.4483    0.1276
            16  C6a C     3.0931    0.5069
            17  O6a O     3.7379    0.1310
            18  O6a O     3.0897    1.2552
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     6  10 1
            10    8  11 1
            11    9  12 1
            12   11  13 1
            13   11  14 2
            14   13  15 1
            15   15  16 1
            16   16  17 1
            17   16  18 2
            18    5   7 1
            19    9  10 2


entry: C05834
name: --- - 3-Methyldioxyindole
formula: C9H9NO2
kcf:
ATOM        12
            1   C8y C    -0.3931    0.3448
            2   C8y C    -0.3966   -0.4034
            3   C1z C     0.9069    0.3414
            4   C8x C    -1.0414    0.7241
            5   N1x N     0.2517   -0.7828
            6   C8x C    -1.0483   -0.7759
            7   C5x C     0.9034   -0.4103
            8   C1a C     1.5552    0.7207
            9   O1a O     1.1000    1.0655
            10  C8x C    -1.6931    0.3552
            11  C8x C    -1.6965   -0.3966
            12  O5x O     1.5483   -0.7828
BOND        13
            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 1
            8     3   9 1
            9     4  10 1
            10    6  11 1
            11    7  12 2
            12    5   7 1
            13   10  11 2


entry: C05835
name: --- - 2-Formaminobenzoylacetate
formula: C10H9NO4
kcf:
ATOM        15
            1   C8y C    -0.5966    0.1448
            2   C8y C    -0.6000   -0.6069
            3   C5a C     0.0448    0.5276
            4   C8x C    -1.2448    0.5207
            5   C8x C    -1.2517   -0.9793
            6   N1b N     0.0414   -0.9793
            7   C1b C     0.6897    0.1517
            8   O5a O     0.0414    1.2759
            9   C8x C    -1.8966    0.1517
            10  C8x C    -1.9000   -0.6000
            11  C4a C     0.6862   -0.6000
            12  C6a C     1.3379    0.5310
            13  O4a O     1.3345   -0.9724
            14  O6a O     1.9828    0.1552
            15  O6a O     1.3345    1.2793
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12   11  13 2
            13   12  14 1
            14   12  15 2
            15    9  10 2


entry: C05836
name: --- - Indole-3-acetaldoxime
formula: C10H10N2O
kcf:
ATOM        13
            1   C8y C    -0.8448    0.2000
            2   C8y C     0.4552    0.1966
            3   C8y C    -0.8483   -0.5517
            4   C8x C    -1.4931    0.5793
            5   C8x C     0.4517   -0.5552
            6   C1b C     1.1000    0.5759
            7   N4x N    -0.2000   -0.9276
            8   C8x C    -1.5035   -0.9207
            9   C8x C    -2.1448    0.2069
            10  C2b C     1.7483    0.2000
            11  C8x C    -2.1483   -0.5414
            12  N2b N     2.3931    0.5793
            13  O1b O     3.0379    0.9586
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     6  10 1
            10    8  11 1
            11   10  12 2
            12   12  13 1
            13    5   7 1
            14    9  11 2


entry: C05837
name: --- - Glucobrassicin
formula: C16H20N2O9S2
kcf:
ATOM        29
            1   C8y C    -2.0862    1.0690
            2   C8y C    -0.7862    1.0621
            3   C8y C    -2.0897    0.3172
            4   C8x C    -2.7345    1.4448
            5   C1b C    -0.1414    1.4414
            6   C8x C    -0.7897    0.3103
            7   N4x N    -1.4414   -0.0621
            8   C8x C    -2.7414   -0.0552
            9   C8x C    -3.3862    1.0759
            10  C2c C     0.5069    1.0655
            11  C8x C    -3.3897    0.3241
            12  S2a S     0.5000    0.3172
            13  N2b N     1.1517    1.4448
            14  C1y C     0.5103   -0.4931
            15  O2a O     1.7966    1.8241
            16  O2x O    -0.1414   -0.8690
            17  C1y C     1.1586   -0.8724
            18  S4a S     2.5000    1.2966
            19  C1y C    -0.1414   -1.6172
            20  C1y C     1.1552   -1.6207
            21  O1a O     1.8035   -0.5000
            22  O1d O     3.2310    0.8379
            23  O3c O     3.1069    1.9828
            24  O3c O     1.8759    0.6483
            25  C1y C     0.5069   -1.9931
            26  C1b C    -0.7897   -2.0035
            27  O1a O     1.8000   -2.0000
            28  O1a O     0.5000   -2.7448
            29  O1a O    -1.4448   -1.6345
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    8  11 1
            11   10  12 1
            12   10  13 2
            13   14  12 1 #Up
            14   13  15 1
            15   14  16 1
            16   14  17 1
            17   15  18 1
            18   16  19 1
            19   17  20 1
            20   17  21 1 #Down
            21   18  22 1
            22   18  23 2
            23   18  24 2
            24   19  25 1
            25   19  26 1 #Up
            26   20  27 1 #Up
            27   25  28 1 #Down
            28   26  29 1
            29    6   7 1
            30    9  11 2
            31   20  25 1


entry: C05838
name: --- - cis-2-Hydroxycinnamate - 2-Coumarinate
formula: C9H8O3
kcf:
ATOM        12
            1   C8y C    36.1900  -12.4600
            2   C8y C    36.1900  -13.8600
            3   C8x C    34.9300  -14.5600
            4   C8x C    33.7400  -13.8600
            5   C8x C    33.7400  -12.4600
            6   C8x C    34.9300  -11.7600
            7   O1a O    36.1900  -15.4000
            8   C2b C    37.3800  -11.7600
            9   C2b C    38.5700  -12.4600
            10  C6a C    38.5700  -13.8600
            11  O6a O    39.7600  -14.5600
            12  O6a O    37.5200  -14.5600
BOND        12
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     1   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   10  12 1


entry: C05839
name: --- - cis-beta-D-Glucosyl-2-hydroxycinnamate - beta-D-Glucosyl-2-coumarinate
formula: C15H18O8
kcf:
ATOM        23
            1   C8y C    37.7300   -9.4500
            2   C8y C    37.7300  -10.8500
            3   C8x C    36.4700  -11.5500
            4   C8x C    35.2800  -10.8500
            5   C8x C    35.2800   -9.4500
            6   C8x C    36.4700   -8.7500
            7   O2a O    37.7300  -12.3900
            8   C2b C    38.9200   -8.7500
            9   C2b C    40.1100   -9.4500
            10  C6a C    40.1100  -10.8500
            11  O6a O    41.3000  -11.5500
            12  O6a O    39.0600  -11.5500
            13  C1y C    36.5176  -13.0900
            14  O2x O    35.3221  -12.3996
            15  C1y C    34.1096  -13.0995
            16  C1y C    34.1094  -14.4995
            17  C1y C    35.3049  -15.1899
            18  C1y C    36.5174  -14.4900
            19  O1a O    35.3047  -16.5898
            20  C1b C    32.8784  -12.3885
            21  O1a O    31.6815  -13.0795
            22  O1a O    32.8866  -15.2054
            23  O1a O    37.7466  -15.2000
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     1   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   10  12 1
            13   13   7 1 #Up
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   13  18 1
            20   17  19 1 #Up
            21   15  20 1 #Up
            22   20  21 1
            23   16  22 1 #Down
            24   18  23 1 #Down


entry: C05840
name: --- - Iminoaspartate
formula: C4H5NO4
kcf:
ATOM        9
            1   C2c C     0.2897    0.0828
            2   C1b C    -0.3552   -0.2897
            3   C6a C     0.9345   -0.2897
            4   N2a N     0.2862    0.8345
            5   C6a C    -1.0069    0.0793
            6   O6a O     1.5828    0.0897
            7   O6a O     0.9310   -1.0414
            8   O6a O    -1.6517   -0.2966
            9   O6a O    -1.0103    0.8310
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     5   9 2


entry: C05841
name: --- - Nicotinate D-ribonucleoside
formula: C11H14NO6
kcf:
ATOM        18
            1   C1y C    -0.1690   -0.5414
            2   N5y N     0.6276   -0.3241 #+
            3   O2x O    -0.8379   -0.0586
            4   C1y C    -0.4241   -1.3276
            5   C8x C     1.3517    0.0897
            6   C8x C    -0.0862    0.0966
            7   C1y C    -1.5035   -0.5448
            8   C1y C    -1.2483   -1.3276
            9   O1a O     0.1586   -1.9103
            10  C8y C     1.3552    0.9172
            11  C8x C    -0.0828    0.9241
            12  C1b C    -2.3138   -0.3241
            13  O1a O    -1.8414   -1.9103
            14  C8x C     0.6345    1.3345
            15  C6a C     2.0621    1.3414
            16  O1a O    -2.5241    0.4793
            17  O6a O     2.7793    0.9241
            18  O6a O     2.0586    2.1724
BOND        19
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13   10  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 2
            18    7   8 1
            19   11  14 1


entry: C05842
name: --- - N1-Methyl-2-pyridone-5-carboxamide - N'-Methyl-2-pyridone-5-carboxamide
formula: C7H8N2O2
kcf:
ATOM        11
            1   C8y C    35.7983  -17.5675
            2   C8x C    35.8048  -18.9616
            3   C8x C    34.5848  -16.8705
            4   C5a C    37.0054  -16.8510
            5   N4y N    34.5978  -19.6652
            6   C8x C    33.3779  -17.5739
            7   N1a N    38.2187  -17.5546
            8   O5a O    36.9988  -15.4440
            9   C8y C    33.3845  -18.9745
            10  C1a C    34.5914  -21.0657
            11  O5x O    32.1645  -19.6652
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10    9  11 2
            11    6   9 1


entry: C05843
name: --- - N1-Methyl-4-pyridone-5-carboxamide - N'-Methyl-4-pyridone-5-carboxamide
formula: C7H8N2O2
kcf:
ATOM        11
            1   C8y C    35.1585  -17.5985
            2   C8y C    33.9462  -16.9021
            3   C8x C    35.1649  -18.9978
            4   C5a C    36.3642  -16.8829
            5   C8x C    32.7405  -17.6050
            6   O5x O    33.9333  -15.4965
            7   N4y N    33.9591  -19.7007
            8   N1a N    37.5765  -17.5856
            9   O5a O    36.3579  -15.4770
            10  C8x C    32.7468  -19.0041
            11  C1a C    33.9528  -21.0998
BOND        11
            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     4   9 2
            9     5  10 2
            10    7  11 1
            11    7  10 1


entry: C05844
name: --- - 5-L-Glutamyl-taurine - 5-Glutamyl-taurine
formula: C7H14N2O6S
kcf:
ATOM        16
            1   S4a S    -2.5517    0.0724
            2   C1b C    -1.9000   -0.3034
            3   O1d O    -3.2000    0.4483
            4   O3c O    -2.9276   -0.5724
            5   O3c O    -2.1793    0.7241
            6   C1b C    -1.2517    0.0690
            7   N1b N    -0.6000   -0.3069
            8   C5a C     0.0448    0.0690
            9   C1b C     0.6931   -0.3069
            10  O5a O     0.0414    0.8172
            11  C1b C     1.3379    0.0690
            12  C1c C     1.9828   -0.3069
            13  C6a C     2.6276    0.0690
            14  N1a N     1.9793   -1.0552
            15  O6a O     3.2759   -0.3069
            16  O6a O     2.6241    0.8172
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     8  10 2
            10    9  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 1 #Up
            14   13  15 1
            15   13  16 2


entry: C05845
name: --- - N-Acetyl-D-galactosaminyldiphosphoundecaprenol
formula: C54H87NO12P2
kcf:
ATOM        69
            1   C1b C    24.9625   -7.3916
            2   C2b C    25.6770   -6.9791
            3   C1b C    24.2481   -6.9791
            4   C2c C    26.3915   -7.3916
            5   C1a C    27.1059   -6.9791
            6   C1a C    26.3915   -8.2166
            7   C2b C     3.5332   -7.4204
            8   C2c C     4.2476   -7.0078
            9   C1b C     4.9621   -7.4204
            10  C1b C     2.8187   -7.0078
            11  O2b O     2.0876   -7.4454
            12  C1a C     4.2476   -6.1829
            13  C1b C    15.6748   -6.9988
            14  C2b C    16.3892   -7.4114
            15  C2c C    17.1037   -6.9988
            16  C1a C    17.1037   -6.1738
            17  C1b C    17.8146   -7.4072
            18  C1b C    11.3924   -7.0078
            19  C2b C    12.1068   -7.4204
            20  C2c C    12.8213   -7.0078
            21  C1a C    12.8213   -6.1829
            22  C1b C    13.5323   -7.4162
            23  C2b C     5.6766   -7.0078
            24  C2c C     6.3911   -7.4204
            25  C1a C     6.3911   -8.2454
            26  C1b C     7.1055   -7.0078
            27  C2b C     7.8200   -7.4204
            28  C2c C     8.5345   -7.0078
            29  C1a C     8.5345   -6.1829
            30  C1b C     9.2489   -7.4204
            31  C2b C     9.9634   -7.0078
            32  C2c C    10.6779   -7.4204
            33  C1a C    10.6779   -8.2454
            34  C2b C    14.2458   -7.0020
            35  C2c C    14.9612   -7.4130
            36  C1a C    14.9631   -8.2380
            37  C2b C    18.5282   -6.9930
            38  C2c C    19.2436   -7.4040
            39  C1b C    19.9571   -6.9898
            40  C1a C    19.2455   -8.2289
            41  C2b C    20.6726   -7.4007
            42  C2c C    21.3861   -6.9865
            43  C1b C    22.1056   -7.3975
            44  C1a C    21.3842   -6.1616
            45  C2b C    22.8150   -6.9833
            46  C2c C    23.5305   -7.3942
            47  C1a C    23.5323   -8.2192
            48  C1y C    -2.1549   -8.6231
            49  C1y C    -2.1549   -7.8356
            50  C1y C    -2.8904   -9.0148
            51  N1b N    -1.4235   -9.0148
            52  O2x O    -2.8904   -7.4364
            53  O2b O    -1.4235   -7.4330
            54  C1y C    -3.6320   -8.6231
            55  O1a O    -2.9008   -9.8024
            56  C5a C    -1.4269   -9.8024
            57  C1y C    -3.6320   -7.8356
            58  P1b P    -0.5701   -7.4330
            59  O1a O    -4.3616   -9.0113
            60  C1a C    -0.6991  -10.2015
            61  O5a O    -2.1694  -10.1981
            62  C1b C    -4.3616   -7.4364
            63  O2c O     0.2758   -7.4330
            64  O1c O    -0.5735   -6.6419
            65  O3b O    -0.5735   -8.2204
            66  O1a O    -4.3666   -6.6454
            67  P1b P     1.1334   -7.4330
            68  O1c O     1.1341   -6.6419
            69  O3b O     1.1341   -8.2204
BOND        69
            1     4   5 1
            2     1   3 1
            3     4   6 1
            4     1   2 1
            5     2   4 2
            6    15  16 1
            7    39  41 1
            8    24  25 1
            9    41  42 2
            10   15  17 1
            11   42  43 1
            12   24  26 1
            13   42  44 1
            14    8   9 1
            15   43  45 1
            16   26  27 1
            17   45  46 2
            18    8  12 1
            19   46   3 1
            20   27  28 2
            21   46  47 1
            22    7   8 2
            23   28  29 1
            24   18  19 1
            25   28  30 1
            26    7  10 1
            27   30  31 1
            28   19  20 2
            29   31  32 2
            30   13  14 1
            31   32  33 1
            32   32  18 1
            33   20  21 1
            34   22  34 1
            35   20  22 1
            36   34  35 2
            37   35  36 1
            38   35  13 1
            39   14  15 2
            40   17  37 1
            41    9  23 1
            42   37  38 2
            43   10  11 1
            44   38  39 1
            45   23  24 2
            46   38  40 1
            47   58  64 1
            48   58  65 2
            49   62  66 1
            50   63  67 1
            51   67  11 1
            52   67  68 1
            53   67  69 2
            54   54  57 1
            55   48  49 1
            56   48  50 1
            57   48  51 1 #Down
            58   49  52 1
            59   49  53 1 #Down
            60   50  54 1
            61   50  55 1 #Up
            62   51  56 1
            63   52  57 1
            64   53  58 1
            65   54  59 1 #Up
            66   56  60 1
            67   56  61 2
            68   57  62 1 #Up
            69   58  63 1


entry: C05846
name:
--- 
- (Phosphoglyceryl)3-N-acetyl-beta-D-mannosaminyl-1,4-N-acetyl-D- glucosaminyldiphosphoundecaprenol


entry: C05847
name: --- - Polyisopentenylpyrophosphate - Polyisopentenyldiphosphate
formula: C5H12O7P2
kcf:
ATOM        14
            1   P1b P     0.2207    0.5034
            2   O2c O     1.0552    0.5034
            3   O2b O    -0.6069    0.5034
            4   O1c O     0.2172    1.3345
            5   O3b O     0.2172   -0.3241
            6   P1b P     1.8862    0.5034
            7   C1b C    -1.3207    0.0862
            8   O1c O     1.8793    1.3345
            9   O1c O     2.7138    0.5034
            10  O3b O     1.8793   -0.3241
            11  C1b C    -1.3138   -0.7414
            12  C2c C    -2.0379   -1.1552
            13  C1a C    -2.7517   -0.7379
            14  C2a C    -2.0414   -1.9828
BOND        13
            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     6   9 1
            9     6  10 2
            10    7  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 2


entry: C05848
name: --- - 4-Hydroxy-3-polyprenylbenzoate
formula: C12H14O3(C5H8)n
kcf:
ATOM        20
            1   C8y C    -1.4897   -0.1379
            2   C8x C    -1.4897    0.6862
            3   C8y C    -2.2000   -0.5517
            4   C1b C    -0.7276   -0.5724
            5   C8y C    -2.2000    1.1000
            6   C8x C    -2.9172   -0.1379
            7   O1a O    -2.2000   -1.3759
            8   C2b C     0.0310   -0.1310
            9   C8x C    -2.9172    0.6862
            10  C6a C    -2.1966    1.9276
            11  C2c C     0.7897   -0.5655
            12  O6a O    -1.4828    2.3379
            13  O6a O    -2.9103    2.3414
            14  C1b C     1.5483   -0.1207
            15  C1a C     0.7966   -1.4414
            16  C1b C     2.3724   -0.5552
            17  C2b C     3.1276   -0.1138
            18  C2c C     3.8897   -0.5483
            19  C1a C     4.6483   -0.1069
            20  C1a C     3.8931   -1.4241
BOND        20
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    8  11 2
            11   10  12 1
            12   10  13 2
            13   11  14 1
            14   11  15 1
            15   14  16 1
            16   16  17 1
            17   17  18 2
            18   18  19 1
            19   18  20 1
            20    6   9 2


entry: C05849
formula: C31H46O3
name:
--- 
- Vitamin K epoxide
- (2,3-Epoxyphytyl)menaquinone
- 1,4-Naphthoquinone, 2,3-epoxy-2,3-dihydro-2-methyl-3-phytyl-2,3-Epoxyphylloquinone
- Naphth[2,3-b]oxirene-2,7-dione, 1a,7a-dihydro-1a-methyl-7a-(3,7,11,15-tetramethyl-2-hexadecenyl)- Phylloquinone oxide
- Phylloquinone, epoxide
- Phylloquinone-2,3-epoxide
- Vitamin K 2,3-epoxide
- Vitamin K1 2,3-epoxide
- Vitamin K1 oxide
- Vitamin K1, epoxide
- 2,3-Epoxy-2,3-dihydro-2-methyl-3-phytyl-1,4-naphthoquinone
- 2,3-Epoxyphylloquinone

kcf:
ATOM        34
            1   C1z C    -2.7379   -0.0586
            2   C1z C    -2.7448   -0.7655
            3   O2x O    -2.1241   -0.4138
            4   C5x C    -3.3483    0.3034
            5   C1b C    -2.1241    0.3069
            6   C5x C    -3.3586   -1.1138
            7   C1a C    -2.1310   -1.1241
            8   C8y C    -3.9655   -0.0483
            9   O5x O    -3.3552    1.0172
            10  C2b C    -1.5138   -0.0517
            11  C8y C    -3.9724   -0.7552
            12  O5x O    -3.3655   -1.8276
            13  C8x C    -4.5793    0.3138
            14  C2c C    -0.8966    0.3103
            15  C8x C    -4.5862   -1.1103
            16  C8x C    -5.2000   -0.0414
            17  C1b C    -0.2862   -0.0483
            18  C1a C    -0.9000    1.0207
            19  C8x C    -5.2035   -0.7517
            20  C1b C     0.3276    0.3138
            21  C1b C     0.9414   -0.0448
            22  C1c C     1.5552    0.3172
            23  C1b C     2.1655   -0.0414
            24  C1a C     1.5483    1.0276
            25  C1b C     2.7793    0.3207
            26  C1b C     3.3931   -0.0345
            27  C1c C     4.0034    0.3241
            28  C1b C     4.6207   -0.0310
            29  C1a C     4.0000    1.0345
            30  C1b C     5.2310    0.3276
            31  C1b C     5.8448   -0.0276
            32  C1c C     6.4586    0.3310
            33  C1a C     7.0724   -0.0241
            34  C1a C     6.4552    1.0448
BOND        36
            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     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 2
            12    8  13 2
            13   10  14 2
            14   11  15 2
            15   13  16 1
            16   14  17 1
            17   14  18 1
            18   15  19 1
            19   17  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 1
            24   23  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   27  29 1
            29   28  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   32  34 1
            34    2   3 1
            35    8  11 1
            36   16  19 2


entry: C05850
name: --- - Reduced Vitamin K
formula: C31H50O3
kcf:
ATOM        34
            1   C1z C    -2.7379   -0.0586
            2   C1z C    -2.7448   -0.7655
            3   O2x O    -2.1241   -0.4138
            4   C1y C    -3.3483    0.3034
            5   C1b C    -2.1241    0.3069
            6   C1y C    -3.3586   -1.1138
            7   C1a C    -2.1310   -1.1241
            8   C8y C    -3.9655   -0.0483
            9   O1a O    -3.3552    1.0172
            10  C2b C    -1.5138   -0.0517
            11  C8y C    -3.9724   -0.7552
            12  O1a O    -3.3655   -1.8276
            13  C8x C    -4.5793    0.3138
            14  C2c C    -0.8966    0.3103
            15  C8x C    -4.5862   -1.1103
            16  C8x C    -5.2000   -0.0414
            17  C1b C    -0.2862   -0.0483
            18  C1a C    -0.9000    1.0207
            19  C8x C    -5.2035   -0.7517
            20  C1b C     0.3276    0.3138
            21  C1b C     0.9414   -0.0448
            22  C1c C     1.5552    0.3172
            23  C1b C     2.1655   -0.0414
            24  C1a C     1.5483    1.0276
            25  C1b C     2.7793    0.3207
            26  C1b C     3.3931   -0.0345
            27  C1c C     4.0034    0.3241
            28  C1b C     4.6207   -0.0310
            29  C1a C     4.0000    1.0345
            30  C1b C     5.2310    0.3276
            31  C1b C     5.8448   -0.0276
            32  C1c C     6.4586    0.3310
            33  C1a C     7.0724   -0.0241
            34  C1a C     6.4552    1.0448
BOND        36
            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     4   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    8  13 2
            13   10  14 2
            14   11  15 2
            15   13  16 1
            16   14  17 1
            17   14  18 1
            18   15  19 1
            19   17  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 1
            24   23  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   27  29 1
            29   28  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   32  34 1
            34    2   3 1
            35    8  11 1
            36   16  19 2


entry: C05851
formula: C9H6O2
name:
--- 
- Coumarin
- Coumarine
- Cumarin
- 2H-1-Benzopyran-2-one
- 1,2-Benzopyrone
- 2-Propenoic acid, 3-(2-hydroxyphenyl)-, delta-lactone
- 5,6-Benzo-2-pyrone
- Benzo-alpha-pyrone
- cis-o-Coumarinic acid lactone
- Coumarinic anhydride
- o-Hydroxycinnamic acid lactone
- Rattex
- Tonka bean camphor

kcf:
ATOM        11
            1   C8y C    23.7472  -19.8162
            2   C8y C    23.7589  -18.4153
            3   O7x O    24.9497  -20.5283
            4   C8x C    22.5332  -20.5167
            5   C8x C    24.9731  -17.7323
            6   C8x C    22.5449  -17.7091
            7   C8y C    26.1637  -19.8396
            8   C8x C    21.3133  -19.8045
            9   C8x C    26.1813  -18.4444
            10  C8x C    21.2609  -18.4036
            11  O7x O    27.3720  -20.5400
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     6  10 2
            10    7  11 2
            11    7   9 1
            12    8  10 1


entry: C05852
name: --- - 2-Hydroxyphenylacetate
formula: C8H8O3
kcf:
ATOM        11
            1   C8y C    -0.1931   -0.3448
            2   C8y C    -0.1862    0.4862
            3   C8x C    -0.9172   -0.7517
            4   C1b C     0.5172   -0.7586
            5   C8x C    -0.9034    0.9069
            6   O1a O     0.5241    0.9069
            7   C8x C    -1.6276   -0.3345
            8   C6a C     1.2345   -0.3414
            9   C8x C    -1.6207    0.4966
            10  O6a O     1.9448   -0.7586
            11  O6a O     1.2276    0.4897
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     8  10 1
            10    8  11 2
            11    7   9 2


entry: C05853
name: --- - Phenylethyl alcohol - Phenethyl alcohol
formula: C8H10O
kcf:
ATOM        9
            1   C8y C    24.0158  -19.9151
            2   C8x C    22.7903  -20.6155
            3   C8x C    24.0217  -18.5145
            4   C1b C    25.2181  -20.6212
            5   C8x C    21.5881  -19.9035
            6   C8x C    22.8079  -17.8141
            7   C1b C    26.4261  -19.9094
            8   C8x C    21.5939  -18.5028
            9   O1a O    27.6342  -20.6097
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     6   8 2


entry: C05854
name: --- - 4-Carboxy-2-oxo-4-pentanoate
formula: C6H6O5
kcf:
ATOM        11
            1   C2c C     0.5276   -0.1276
            2   C6a C     1.3586   -0.1241
            3   C1b C     0.1138    0.5862
            4   C2a C     0.1172   -0.8483
            5   O6a O     1.7690   -0.8414
            6   O6a O     1.7690    0.5931
            7   C5a C    -0.7138    0.5828
            8   C6a C    -1.1310   -0.1379
            9   O5a O    -1.1379    1.2966
            10  O6a O    -1.9586   -0.1345
            11  O6a O    -0.7172   -0.8483
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: C05855
name: --- - 4-Hydroxycinnamyl alcohol 4-D-glucoside - p-Coumaryl alcohol 4-O-glucoside
formula: C15H20O7
kcf:
ATOM        22
            1   C8y C    32.1838  -15.4378
            2   C8x C    32.1838  -16.8410
            3   C8x C    33.3990  -17.5426
            4   C8y C    34.6142  -16.8410
            5   C8x C    34.6142  -15.4378
            6   C8x C    33.3990  -14.7362
            7   C2b C    30.9687  -14.7362
            8   C2b C    29.7705  -15.4282
            9   C1b C    28.5804  -14.7411
            10  O2a O    35.8481  -17.5536
            11  C1y C    37.0633  -18.2552
            12  O2x O    37.0636  -19.6469
            13  C1y C    38.2789  -20.3483
            14  C1y C    39.4940  -19.6465
            15  C1y C    39.4937  -18.2548
            16  C1y C    38.2783  -17.5534
            17  C1b C    38.2791  -21.7521
            18  O1a O    39.5008  -22.4572
            19  O1a O    40.6993  -20.3423
            20  O1a O    40.7032  -17.5561
            21  O1a O    38.2780  -16.1394
            22  O1a O    28.5804  -13.3411
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    4  10 1
            11   11  10 1 #Up
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   11  16 1
            18   13  17 1 #Up
            19   17  18 1
            20   14  19 1 #Down
            21   15  20 1 #Up
            22   16  21 1 #Down
            23    9  22 1


entry: C05856
name: --- - Thiamine aldehyde
formula: C12H15N4OS
kcf:
ATOM        18
            1   N5y N     0.6034    0.5345 #+
            2   C8y C     1.0241   -0.1621
            3   C1b C    -0.0862    0.9310
            4   C8x C     1.0241    1.2241
            5   C8y C     1.8276   -0.1621
            6   C1a C     0.6207   -0.8483
            7   C8y C    -0.7690    0.5241
            8   S2x S     1.8276    1.2241
            9   C1b C     2.2207   -0.8483
            10  C8y C    -1.4586    0.9276
            11  C8x C    -0.7724   -0.2724
            12  C4a C     1.8138   -1.5345
            13  N5x N    -2.1517    0.5379
            14  N1a N    -1.4621    1.7310
            15  N5x N    -1.4655   -0.6655
            16  O4a O     2.2103   -2.2207
            17  C8y C    -2.1552   -0.2621
            18  C1a C    -2.8517   -0.6586
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
            11    9  12 1
            12   10  13 1
            13   10  14 1
            14   11  15 2
            15   12  16 2
            16   13  17 2
            17   17  18 1
            18    5   8 1
            19   15  17 1


entry: C05857
formula: C80H139N2O32P5(C3H7O5P)n(C3H7O5P)n(C3H7O5P)n
name:
--- 
- (Phosphoglyceryl)n-(Phosphoglyceryl)3-N-acetyl-beta-D-mannosaminyl- 1,4-N-acetyl-D-glucosaminyldiphosphoundecaprenol

kcf:
ATOM        146
            1   C1b C    35.3937   -3.3622
            2   C2b C    36.1080   -2.9581
            3   C2c C    36.8101   -3.3622
            4   C1b C    37.5162   -2.9581
            5   C1a C    36.8101   -4.1581
            6   C1b C    32.5649   -3.3622
            7   C2b C    33.2668   -2.9581
            8   C2c C    33.9854   -3.3622
            9   C1b C    34.6875   -2.9581
            10  C1a C    33.9854   -4.1581
            11  C1b C    29.7320   -3.3622
            12  C2b C    30.4340   -2.9581
            13  C2c C    31.1526   -3.3622
            14  C1b C    31.8546   -2.9581
            15  C1a C    31.1526   -4.1581
            16  C1b C    26.8991   -3.3622
            17  C2b C    27.6052   -2.9581
            18  C2c C    28.3113   -3.3622
            19  C1b C    29.0258   -2.9581
            20  C1a C    28.3113   -4.1581
            21  C1b C    24.0690   -3.3622
            22  C2b C    24.7710   -2.9581
            23  C2c C    25.4772   -3.3622
            24  C1b C    26.1958   -2.9581
            25  C1a C    25.4772   -4.1581
            26  C1b C    21.2362   -3.3622
            27  C2b C    21.9465   -2.9581
            28  C2c C    22.6442   -3.3622
            29  C1b C    23.3546   -2.9581
            30  C1a C    22.6442   -4.1581
            31  C1b C    18.3991   -3.3622
            32  C2b C    19.1136   -2.9581
            33  C2c C    19.8155   -3.3622
            34  C1b C    20.5259   -2.9581
            35  C1a C    19.8155   -4.1581
            36  C1b C    15.5658   -3.3622
            37  C2b C    16.2802   -2.9581
            38  C2c C    16.9906   -3.3622
            39  C1b C    17.6966   -2.9581
            40  C1a C    16.9906   -4.1581
            41  C1b C    12.7407   -3.3623
            42  C2b C    13.4469   -2.9581
            43  C2c C    14.1571   -3.3623
            44  C1b C    14.8675   -2.9581
            45  C1a C    14.1571   -4.1665
            46  C1b C    38.2265   -3.3622
            47  C2b C    38.9368   -2.9581
            48  C2c C    39.6429   -3.3622
            49  C1b C    40.3491   -2.9581
            50  C1a C    39.6429   -4.1581
            51  C1b C    41.0635   -3.3623
            52  C2b C    41.7697   -2.9581
            53  C2c C    42.4716   -3.3623
            54  C1a C    43.1820   -2.9582
            55  C1a C    42.4716   -4.1582
            56  O2b O    11.9114   -2.8674
            57  C1y C     4.9661   -4.9306
            58  C1y C     4.9661   -5.7576
            59  O2x O     4.2484   -4.5112
            60  O2a O     5.6837   -4.5112
            61  C1y C     4.2484   -6.1694
            62  N1b N     5.6837   -6.1694
            63  C1y C     3.5349   -4.9306
            64  C1y C     6.4056   -4.0960
            65  C1y C     3.5349   -5.7576
            66  O2a O     4.2484   -7.0005
            67  C5a C     5.6762   -7.0005
            68  C1b C     2.8055   -4.5112
            69  C1y C     6.4056   -3.2648
            70  C1y C     7.1191   -4.5112
            71  O2a O     2.8055   -6.1694
            72  C1b C     3.8366   -7.7107
            73  C1a C     6.3980   -7.4158
            74  O5a O     4.9626   -7.4047
            75  O2a O     2.7978   -3.6766
            76  O2x O     7.1191   -2.8530
            77  C1b C     5.6837   -2.8530
            78  C1y C     7.8367   -4.0960
            79  O1a O     7.1039   -5.2102
            80  C1b C     2.8055   -7.0005
            81  C1c C     4.2560   -8.4283
            82  C1b C     2.0919   -3.2648
            83  C1y C     7.8367   -3.2648
            84  O1a O     5.6762   -2.0142
            85  N1b N     8.5586   -4.5112
            86  C1c C     2.0954   -7.4047
            87  C1b C     3.8443   -9.1460
            88  O1a O     5.5142   -8.4096
            89  C1c C     2.0919   -2.4336
            90  O2b O     8.5586   -2.8530
            91  C5a C     8.5469   -5.3424
            92  C1b C     2.0954   -8.2318
            93  O1a O     1.3777   -6.9930
            94  O2b O     4.2560   -9.8637
            95  C1b C     1.3701   -2.0219
            96  O1a O     2.7411   -2.0751
            97  P1b P     9.3857   -2.8530
            98  C1a C     9.2686   -5.7576
            99  O5a O     7.8333   -5.7466
            100 O2b O     1.3777   -8.6435
            101 P1b P     4.2560  -10.6906
            102 O2b O     1.3591   -1.1906
            103 O2c O    10.2168   -2.8530
            104 O1c O     9.3552   -1.9505
            105 O3b O     9.3780   -3.6842
            106 P1b P     1.3777   -9.4706
            107 O2b O     5.5066  -10.6906
            108 O1c O     4.2297  -11.5142
            109 O3b O     3.4249  -10.6831
            110 P1b P     1.3777   -0.3637
            111 P1b P    11.0439   -2.8530
            112 O2b O     0.0898   -9.4706
            113 O1c O     1.4462  -10.2042
            114 O3b O     2.2089   -9.4706
            115 C1b C     6.2201  -11.1025
            116 O2b O     2.6241   -0.3637
            117 O1c O     1.3591    0.5651
            118 O3b O     0.5508   -0.3637
            119 O1c O    11.0514   -1.8786
            120 O3b O    11.0439   -3.6842
            121 C1b C    -0.6237   -9.8823
            122 C1c C     6.9419  -10.6906
            123 C1b C     3.3460    0.0482
            124 C1c C    -1.3456   -9.4706
            125 C1b C     7.6520  -11.1025
            126 O1a O     6.9419   -9.7806
            127 C1c C     4.0595   -0.3637
            128 C1b C    -2.0556   -9.8823
            129 O1a O    -1.3456   -8.6435
            130 O2b O     8.3697  -10.6906
            131 C1b C     4.7737    0.0482
            132 O1a O     4.0595   -1.1906
            133 O2b O    -2.7733   -9.4706
            134 P1b P     9.2009  -10.6906
            135 O2b O     5.4872   -0.3637
            136 P1b P    -3.5997   -9.4706
            137 O1c O    10.7905  -10.6796
            138 O1c O     9.1932   -9.7806
            139 O3b O     9.1932  -11.5219
            140 P1b P     6.3225   -0.3637
            141 O1c O    -4.8449   -9.4706
            142 O1c O    -3.5962   -8.6435
            143 O3b O    -3.5962  -10.3017
            144 O1c O     7.6818   -0.3900
            145 O1c O     6.3150   -1.1906
            146 O3b O     6.3150    0.4676
BOND        147
            1     6   7 1
            2     4  46 1
            3    23  24 1
            4    46  47 1
            5    12  13 2
            6    47  48 2
            7    23  25 1
            8    48  49 1
            9    24  16 1
            10   48  50 1
            11    3   4 1
            12   49  51 1
            13   13  14 1
            14   51  52 1
            15   26  27 1
            16   52  53 2
            17    7   8 2
            18   53  54 1
            19   27  28 2
            20   53  55 1
            21   41  56 1
            22   13  15 1
            23   28  29 1
            24   14   6 1
            25   28  30 1
            26   29  21 1
            27    8   9 1
            28   31  32 1
            29   16  17 1
            30   32  33 2
            31    3   5 1
            32   33  34 1
            33   17  18 2
            34   33  35 1
            35   34  26 1
            36    8  10 1
            37   18  19 1
            38   36  37 1
            39    9   1 1
            40   37  38 2
            41   18  20 1
            42   38  39 1
            43   19  11 1
            44   38  40 1
            45   39  31 1
            46    2   3 2
            47    1   2 1
            48   41  42 1
            49   21  22 1
            50   42  43 2
            51   11  12 1
            52   43  44 1
            53   22  23 2
            54   43  45 1
            55   44  36 1
            56   57  58 1
            57   57  59 1
            58   57  60 1 #Up
            59   58  61 1
            60   58  62 1 #Up
            61   59  63 1
            62   64  60 1 #Down
            63   61  65 1
            64   61  66 1 #Up
            65   62  67 1
            66   63  68 1 #Up
            67   64  69 1
            68   64  70 1
            69   65  71 1 #Down
            70   66  72 1
            71   67  73 1
            72   67  74 2
            73   68  75 1
            74   69  76 1
            75   69  77 1 #Up
            76   70  78 1
            77   70  79 1 #Up
            78   71  80 1
            79   72  81 1
            80   75  82 1
            81   76  83 1
            82   77  84 1
            83   78  85 1 #Down
            84   80  86 1
            85   81  87 1
            86   81  88 1
            87   82  89 1
            88   83  90 1 #Down
            89   85  91 1
            90   86  92 1
            91   86  93 1
            92   87  94 1
            93   89  95 1
            94   89  96 1
            95   90  97 1
            96   91  98 1
            97   91  99 2
            98   92 100 1
            99   94 101 1
            100  95 102 1
            101  97 103 1
            102  97 104 1
            103  97 105 2
            104 100 106 1
            105 101 107 1
            106 101 108 1
            107 101 109 2
            108 102 110 1
            109 103 111 1
            110 106 112 1
            111 106 113 1
            112 106 114 2
            113 107 115 1
            114 110 116 1
            115 110 117 1
            116 110 118 2
            117 111  56 1
            118 111 119 1
            119 111 120 2
            120 112 121 1
            121 115 122 1
            122 116 123 1
            123 121 124 1
            124 122 125 1
            125 122 126 1
            126 123 127 1
            127 124 128 1
            128 124 129 1
            129 125 130 1
            130 127 131 1
            131 127 132 1
            132 128 133 1
            133 130 134 1
            134 131 135 1
            135 133 136 1
            136 134 137 1
            137 134 138 1
            138 134 139 2
            139 135 140 1
            140 136 141 1
            141 136 142 1
            142 136 143 2
            143 140 144 1
            144 140 145 1
            145 140 146 2
            146  63  65 1
            147  78  83 1


entry: C05858
formula: C80H139N2O32P5(C9H17O10P)n(C9H17O10P)n(C9H17O10P)n
name:
--- 
- (Phosphoglycerylglycosyl)n-(Phosphoglyceryl)3-N-acetyl-beta-D- mannosaminyl-1,4-N-acetyl-D-glucosaminyldiphosphoundecaprenol

kcf:
ATOM        179
            1   C1b C    25.7395   -7.2914
            2   C2b C    26.4497   -6.8831
            3   C2c C    27.1559   -7.2914
            4   C1b C    27.8620   -6.8831
            5   C1a C    27.1559   -8.1081
            6   C1b C    22.9107   -7.2914
            7   C2b C    23.6168   -6.8831
            8   C2c C    24.3271   -7.2914
            9   C1b C    25.0333   -6.8831
            10  C1a C    24.3271   -8.1081
            11  C1b C    20.0820   -7.2914
            12  C2b C    20.7882   -6.8831
            13  C2c C    21.4984   -7.2914
            14  C1b C    22.2046   -6.8831
            15  C1a C    21.4984   -8.1081
            16  C1b C    17.2533   -7.2914
            17  C2b C    17.9594   -6.8831
            18  C2c C    18.6655   -7.2914
            19  C1b C    19.3758   -6.8831
            20  C1a C    18.6655   -8.1081
            21  C1b C    14.4232   -7.2914
            22  C2b C    15.1293   -6.8831
            23  C2c C    15.8355   -7.2914
            24  C1b C    16.5458   -6.8831
            25  C1a C    15.8355   -8.1081
            26  C1b C    11.5945   -7.2914
            27  C2b C    12.3007   -6.8831
            28  C2c C    13.0067   -7.2914
            29  C1b C    13.7129   -6.8831
            30  C1a C    13.0067   -8.1081
            31  C1b C     8.7616   -7.2914
            32  C2b C     9.4719   -6.8831
            33  C2c C    10.1780   -7.2914
            34  C1b C    10.8842   -6.8831
            35  C1a C    10.1780   -8.1081
            36  C1b C     5.9366   -7.2914
            37  C2b C     6.6469   -6.8831
            38  C2c C     7.3531   -7.2914
            39  C1b C     8.0591   -6.8831
            40  C1a C     7.3531   -8.1081
            41  C1b C     3.1074   -7.2956
            42  C2b C     3.8136   -6.8873
            43  C2c C     4.5238   -7.2956
            44  C1b C     5.2300   -6.8873
            45  C1a C     4.5238   -8.1123
            46  O2b O     2.2917   -6.8667
            47  C1y C    -4.6621   -8.9201
            48  C1y C    -4.6621   -9.7513
            49  O2x O    -5.3839   -8.5125
            50  O2a O    -3.9486   -8.5125
            51  C1y C    -5.3839  -10.1665
            52  N1b N    -3.9486  -10.1665
            53  C1y C    -6.1026   -8.9201
            54  C1y C    -3.2267   -8.0931
            55  C1y C    -6.1026   -9.7513
            56  O2a O    -5.3763  -10.9977
            57  C5a C    -3.9561  -10.9943
            58  C1b C    -6.8224   -8.5125
            59  C1y C    -3.2267   -7.2620
            60  C1y C    -2.5056   -8.5125
            61  O2a O    -6.8224  -10.1665
            62  C1b C    -5.7880  -11.7078
            63  C1a C    -3.2344  -11.4095
            64  O5a O    -4.6697  -11.4060
            65  O2a O    -6.8315   -7.6737
            66  O2x O    -2.5056   -6.8543
            67  C1b C    -3.9486   -6.8543
            68  C1y C    -1.7914   -8.0931
            69  O1a O    -2.4862   -9.2225
            70  C1b C    -6.8224  -10.9943
            71  C1c C    -5.3763  -12.4296
            72  C1b C    -7.5430   -7.2620
            73  C1y C    -1.7914   -7.2620
            74  O1a O    -3.9561   -6.0155
            75  N1b N    -1.0779   -8.5125
            76  C1c C    -7.5339  -11.4060
            77  C1b C    -5.7880  -13.1355
            78  O1a O    -4.1181  -12.3949
            79  C1c C    -7.5430   -6.4349
            80  O2b O    -1.0779   -6.8543
            81  C5a C    -1.0779   -9.3319
            82  C1b C    -7.5339  -12.2296
            83  O1a O    -8.2621  -10.9824
            84  O2b O    -5.3686  -13.8573
            85  C1b C    -8.2621   -6.0232
            86  O1a O    -6.8914   -6.0681
            87  P1b P    -0.2467   -6.8543
            88  C1a C    -0.3637   -9.7513
            89  O5a O    -1.7990   -9.7436
            90  O2b O    -8.2621  -12.6372
            91  P1b P    -5.3763  -14.6885
            92  O2b O    -8.2767   -5.1961
            93  O2c O     0.5845   -6.8543
            94  O1c O    -0.2695   -5.9138
            95  O3b O    -0.2467   -7.6814
            96  P1b P    -8.2530  -13.4684
            97  O2b O    -4.1258  -14.6885
            98  O1c O    -5.4026  -15.5079
            99  O3b O    -6.2051  -14.6885
            100 P1b P    -8.2621   -4.4742
            101 P1b P     1.4115   -6.8543
            102 O2b O    -9.5491  -13.4684
            103 O1c O    -8.1799  -14.1971
            104 O3b O    -7.4176  -13.4684
            105 C1b C    -3.4081  -14.2691
            106 O2b O    -7.0224   -4.4819
            107 O1c O    -8.2767   -3.6736
            108 O3b O    -8.9777   -4.4742
            109 O1c O     1.4191   -5.8757
            110 O3b O     1.4115   -7.6814
            111 C1b C   -10.2648  -13.8836
            112 C1c C    -2.6904  -14.6885
            113 C1b C    -6.2887   -4.8750
            114 C1c C   -10.9714  -13.4684
            115 O2a O    -2.6980  -15.5079
            116 C1b C    -1.9727  -14.2691
            117 C1c C    -5.5880   -4.4362
            118 O2a O   -10.9805  -12.6372
            119 C1b C   -11.6996  -13.8836
            120 C1y C    -2.6980  -16.3391
            121 O2b O    -1.2551  -14.6885
            122 O2a O    -5.6068   -3.6168
            123 C1b C    -4.8586   -4.8328
            124 C1y C   -10.9805  -11.8102
            125 O2b O   -12.4111  -13.4684
            126 O2x O    -3.4233  -16.7585
            127 C1y C    -1.9803  -16.7585
            128 P1b P    -0.4315  -14.6885
            129 C1y C    -5.6143   -2.7780
            130 O2b O    -4.1561   -4.3947
            131 O2x O   -10.2648  -11.3866
            132 C1y C   -11.7052  -11.3866
            133 P1b P   -13.2340  -13.4684
            134 C1y C    -3.4233  -17.5931
            135 C1y C    -1.9803  -17.5931
            136 O1a O    -1.2551  -16.3467
            137 O1c O     1.0302  -14.7072
            138 O1c O    -0.4315  -13.7777
            139 O3b O    -0.4315  -15.5155
            140 O2x O    -4.8849   -2.3663
            141 C1y C    -6.3305   -2.3663
            142 P1b P    -3.4385   -4.3947
            143 C1y C   -10.2648  -10.5520
            144 C1y C   -11.7052  -10.5520
            145 O1a O   -12.4257  -11.8102
            146 O1c O   -14.4749  -13.4684
            147 O1c O   -13.2340  -12.6372
            148 O3b O   -13.2340  -14.2954
            149 C1y C    -2.6980  -18.0083
            150 C1b C    -4.1638  -17.8872
            151 O1a O    -1.2551  -18.0083
            152 C1y C    -4.8849   -1.5316
            153 C1y C    -6.3305   -1.5316
            154 O1a O    -7.0552   -2.7780
            155 O1c O    -3.4461   -5.1165
            156 O1c O    -2.1540   -4.3947
            157 O3b O    -3.4461   -3.6888
            158 C1y C   -10.9805  -10.1326
            159 C1b C    -9.5310  -10.2233
            160 O1a O   -12.4257  -10.1326
            161 O1a O    -2.6980  -18.8353
            162 O1a O    -4.1714  -18.8133
            163 C1y C    -5.6143   -1.1122
            164 C1b C    -4.1714   -1.1122
            165 O1a O    -7.0552   -1.1122
            166 O1a O   -10.9805   -9.3056
            167 O1a O    -9.4892   -9.4302
            168 O1a O    -5.5915   -0.2236
            169 O1a O    -3.4496   -1.5316
            170 C1b C    28.5682   -7.2914
            171 C2b C    29.2785   -6.8831
            172 C2c C    29.9846   -7.2914
            173 C1b C    30.6908   -6.8831
            174 C1a C    29.9846   -8.1081
            175 C1b C    31.4010   -7.2915
            176 C2b C    32.1072   -6.8831
            177 C2c C    32.8133   -7.2915
            178 C1a C    33.5195   -6.8832
            179 C1a C    32.8133   -8.1082
BOND        183
            1    13  15 1
            2    28  29 1
            3    14   6 1
            4    46  41 1
            5    28  30 1
            6    29  21 1
            7     8   9 1
            8    31  32 1
            9    16  17 1
            10   32  33 2
            11    3   5 1
            12   33  34 1
            13   17  18 2
            14   33  35 1
            15   34  26 1
            16    8  10 1
            17   18  19 1
            18   36  37 1
            19    9   1 1
            20   37  38 2
            21   18  20 1
            22   38  39 1
            23   19  11 1
            24   38  40 1
            25   39  31 1
            26    2   3 2
            27    1   2 1
            28   41  42 1
            29   21  22 1
            30   42  43 2
            31   11  12 1
            32   43  44 1
            33   22  23 2
            34   43  45 1
            35   44  36 1
            36   47  48 1
            37   47  49 1
            38   47  50 1 #Up
            39   48  51 1
            40   48  52 1 #Up
            41   49  53 1
            42   54  50 1 #Down
            43   51  55 1
            44   51  56 1 #Up
            45   52  57 1
            46   53  58 1 #Up
            47   54  59 1
            48   54  60 1
            49   55  61 1 #Down
            50   56  62 1
            51   57  63 1
            52   57  64 2
            53   58  65 1
            54   59  66 1
            55   59  67 1 #Up
            56   60  68 1
            57   60  69 1 #Up
            58   61  70 1
            59   62  71 1
            60   65  72 1
            61   66  73 1
            62   67  74 1
            63   68  75 1 #Down
            64   70  76 1
            65   71  77 1
            66   71  78 1
            67   72  79 1
            68   73  80 1 #Down
            69   75  81 1
            70   76  82 1
            71   76  83 1
            72   77  84 1
            73   79  85 1
            74   79  86 1
            75   80  87 1
            76   81  88 1
            77   81  89 2
            78   82  90 1
            79   84  91 1
            80   85  92 1
            81   87  93 1
            82   87  94 1
            83   87  95 2
            84   90  96 1
            85   91  97 1
            86   91  98 1
            87   91  99 2
            88   92 100 1
            89   93 101 1
            90   96 102 1
            91   96 103 1
            92   96 104 2
            93   97 105 1
            94  100 106 1
            95  100 107 1
            96  100 108 2
            97  101  46 1
            98  101 109 1
            99  101 110 2
            100 102 111 1
            101 105 112 1
            102 106 113 1
            103 111 114 1
            104 112 115 1
            105 112 116 1
            106 113 117 1
            107 114 118 1
            108 114 119 1
            109 120 115 1 #Down
            110 116 121 1
            111 117 122 1
            112 117 123 1
            113 124 118 1 #Down
            114 119 125 1
            115 120 126 1
            116 120 127 1
            117 121 128 1
            118 129 122 1 #Down
            119 123 130 1
            120 124 131 1
            121 124 132 1
            122 125 133 1
            123 126 134 1
            124 127 135 1
            125 127 136 1 #Down
            126 128 137 1
            127 128 138 1
            128 128 139 2
            129 129 140 1
            130 129 141 1
            131 130 142 1
            132 131 143 1
            133 132 144 1
            134 132 145 1 #Down
            135 133 146 1
            136 133 147 1
            137 133 148 2
            138 134 149 1
            139 134 150 1 #Up
            140 135 151 1 #Up
            141 140 152 1
            142 141 153 1
            143 141 154 1 #Down
            144 142 155 1
            145 142 156 1
            146 142 157 2
            147 143 158 1
            148 143 159 1 #Up
            149 144 160 1 #Up
            150 149 161 1 #Down
            151 150 162 1
            152 152 163 1
            153 152 164 1 #Up
            154 153 165 1 #Up
            155 158 166 1 #Down
            156 159 167 1
            157 163 168 1 #Down
            158 164 169 1
            159  53  55 1
            160  68  73 1
            161 135 149 1
            162 144 158 1
            163 153 163 1
            164   6   7 1
            165   4 170 1
            166  23  24 1
            167 170 171 1
            168  12  13 2
            169 171 172 2
            170  23  25 1
            171 172 173 1
            172  24  16 1
            173 172 174 1
            174   3   4 1
            175 173 175 1
            176  13  14 1
            177 175 176 1
            178  26  27 1
            179 176 177 2
            180   7   8 2
            181 177 178 1
            182  27  28 2
            183 177 179 1


entry: C05859
name: --- - Dehydrodolichol diphosphate - Dehydrodolichyl diphosphate
formula: C10H20O7P2(C5H8)n
kcf:
ATOM        24
            1   O2b O     7.9480  -12.3306
            2   P1b P     8.7645  -12.3306
            3   O2c O     9.5852  -12.3306
            4   O1c O     8.7618  -13.1471
            5   O3b O     8.7679  -11.5140
            6   P1b P    10.4016  -12.3306
            7   O1c O    10.3948  -13.1471
            8   O1c O    11.2182  -12.3306
            9   O3b O    10.3948  -11.5140
            10  C1b C     7.1247  -12.3254
            11  C2b C     6.3750  -11.8292
            12  C2c C     5.5574  -11.8331
            13  C1b C     4.8547  -12.2469
            14  C1b C     4.0451  -11.8331
            15  C2b C     3.3423  -12.2469
            16  C2c C     2.5328  -11.8331
            17  C1b C     1.8266  -12.2400
            18  C1a C     2.5121  -11.0199
            19  C1b C     1.0549  -11.8296
            20  C2b C     0.2935  -12.2331
            21  C2c C    -0.4161  -11.8262
            22  C1a C    -0.4195  -11.0130
            23  C1a C    -1.1138  -12.2365
            24  C1a C     5.5565  -11.0122
BOND        23
            1     2   5 2
            2     3   6 1
            3     6   7 1
            4     6   8 1
            5     6   9 2
            6     1  10 1
            7     1   2 1
            8    10  11 1
            9     2   3 1
            10   12  13 1
            11   13  14 1
            12   14  15 1
            13   15  16 2
            14   16  17 1
            15   16  18 1
            16   17  19 1
            17   19  20 1
            18   20  21 2
            19   21  22 1
            20   21  23 1
            21    2   4 1
            22   12  24 1
            23   12  11 2


entry: C05860
formula: C32H58N2O22P2(C5H8)n
name:
--- 
- beta-D-Mannosyldiacetylchitobiosyldiphosphodolichol
- beta-1,4-D-Mannosylchitobiosyldiphosphodolichol
- Man-beta1->4GlcNAc-beta1->4GlcNAc-PP-Dol

kcf:
ATOM        63
            1   C1y C    -2.2069   -0.3414
            2   C1y C    -2.2069   -0.8276
            3   O2a O    -1.7931   -0.0966
            4   O2x O    -2.6310   -0.0966
            5   C1y C    -2.6310   -1.0690
            6   N1b N    -1.7931   -1.0690
            7   C1y C    -1.3690    0.1448
            8   C1y C    -3.0517   -0.3414
            9   C1y C    -3.0517   -0.8276
            10  O1a O    -2.5931   -1.6172
            11  C5a C    -1.7931   -1.5586
            12  C1y C    -1.3690    0.6345
            13  C1y C    -0.9483   -0.0966
            14  C1b C    -3.4172   -0.1103
            15  O2a O    -3.4724   -1.0690
            16  C1a C    -2.1897   -2.1345
            17  O5a O    -1.3759   -1.8035
            18  O2x O    -0.9483    0.8793
            19  C1b C    -1.7931    0.8793
            20  C1y C    -0.5241    0.1448
            21  O1a O    -0.9414   -0.6414
            22  O1a O    -3.4414    0.3793
            23  C1y C    -3.8966   -1.3103
            24  C1y C    -0.5241    0.6345
            25  O1a O    -1.7931    1.3621
            26  N1b N    -0.1069   -0.0966
            27  O2x O    -4.3172   -1.0655
            28  C1y C    -3.8966   -1.7966
            29  O2b O    -0.1069    0.8793
            30  C5a C    -0.1103   -0.5862
            31  C1y C    -4.7414   -1.3103
            32  C1y C    -4.3172   -2.0379
            33  O1a O    -3.4138   -2.0310
            34  P1b P     0.3759    0.8793
            35  C1a C    -0.6207   -1.2414
            36  O5a O     0.3069   -0.8276
            37  C1y C    -4.7414   -1.7966
            38  C1b C    -5.1483   -1.0586
            39  O1a O    -4.3069   -2.6552
            40  O2c O     0.8655    0.8793
            41  O1c O     0.3793    1.3655
            42  O3b O     0.3793    0.3931
            43  O1a O    -5.1621   -2.0345
            44  O1a O    -5.1655   -0.5793
            45  P1b P     1.3690    0.8897
            46  O2b O     1.8586    0.8897
            47  O1c O     1.3724    1.3759
            48  O3b O     1.3724    0.4000
            49  C1b C     2.2793    1.1310
            50  C1b C     2.7000    0.8897
            51  C1c C     3.1172    1.1345
            52  C1b C     3.5414    0.8931
            53  C1a C     3.1207    1.6207
            54  C1b C     4.0448    1.1379
            55  C2b C     4.4655    0.8931
            56  C2c C     4.8862    1.1379
            57  C1b C     5.3103    0.8931
            58  C1a C     4.8897    1.6241
            59  C1b C     5.8414    1.1379
            60  C2b C     6.2655    0.8931
            61  C2c C     6.6862    1.1379
            62  C1a C     7.1103    0.8931
            63  C1a C     6.6897    1.6241
BOND        65
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     7   3 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Up
            14    9  15 1 #Down
            15   11  16 1
            16   11  17 2
            17   12  18 1
            18   12  19 1 #Up
            19   13  20 1
            20   13  21 1 #Up
            21   14  22 1
            22   23  15 1 #Up
            23   18  24 1
            24   19  25 1
            25   20  26 1 #Down
            26   23  27 1
            27   23  28 1
            28   24  29 1 #Up
            29   26  30 1
            30   27  31 1
            31   28  32 1
            32   28  33 1 #Up
            33   29  34 1
            34   30  35 1
            35   30  36 2
            36   31  37 1
            37   31  38 1 #Up
            38   32  39 1 #Up
            39   34  40 1
            40   34  41 1
            41   34  42 2
            42   37  43 1 #Down
            43   38  44 1
            44   40  45 1
            45   45  46 1
            46   45  47 1
            47   45  48 2
            48   46  49 1
            49   49  50 1
            50   50  51 1
            51   51  52 1
            52   51  53 1
            53   52  54 1
            54   54  55 1
            55   55  56 2
            56   56  57 1
            57   56  58 1
            58   57  59 1
            59   59  60 1
            60   60  61 2
            61   61  62 1
            62   61  63 1
            63    8   9 1
            64   20  24 1
            65   32  37 1


entry: C05861
formula: C38H68N2O27P2(C5H8)n
name:
--- 
- alpha-D-Mannosyl-beta-D-mannosyl- diacetylchitobiosyldiphosphodolichol
- alpha-1,3-D-Mannosyl-beta-1,4-D- mannosylchitobiosyldiphosphodolichol
- Man-alpha1->3Man-beta1->4GlcNAc-beta1->4GlcNAc-PP-Dol

kcf:
ATOM        74
            1   C1y C    -3.5250  -14.3958
            2   C1y C    -3.5250  -15.2208
            3   C1y C    -2.8088  -15.6333
            4   C1y C    -2.0968  -15.2208
            5   C1y C    -2.0968  -14.3958
            6   O2x O    -2.8088  -13.9833
            7   O1a O    -4.2393  -15.6337
            8   O2a O    -1.3820  -13.9839
            9   C1b C    -4.2393  -13.9830
            10  O1a O    -2.8078  -16.4583
            11  O1a O    -1.3820  -15.6328
            12  O1a O    -4.9539  -14.3951
            13  C1y C     2.1832  -10.1111
            14  C1y C     2.1832  -10.9262
            15  O2a O     2.8897   -9.6980
            16  O2x O     1.4850   -9.7056
            17  C1y C     1.4850  -11.3240
            18  N1b N     2.8897  -11.3240
            19  C1y C     3.5954   -9.3001
            20  C1y C     0.7786  -10.1111
            21  C1y C     0.7786  -10.9262
            22  O1a O     1.4775  -12.1467
            23  C5a C     2.8820  -12.1467
            24  C1y C     3.5954   -8.4775
            25  C1y C     4.3018   -9.7056
            26  C1b C    -0.0212   -9.7768
            27  O2a O     0.0728  -11.3240
            28  C1a C     2.0711  -12.8074
            29  O5a O     3.5844  -12.5522
            30  O2x O     4.3018   -8.0720
            31  C1b C     2.8897   -8.0720
            32  C1y C     5.0042   -9.3001
            33  O1a O     4.2943  -10.5165
            34  O1a O    -0.0212   -8.9583
            35  C1y C    -0.6371  -11.7260
            36  C1y C     5.0042   -8.4775
            37  O1a O     2.8820   -7.2569
            38  N1b N     5.7065   -9.7056
            39  O2x O    -1.3393  -11.3164
            40  C1y C    -0.6336  -12.5445
            41  O2b O     5.7065   -8.0720
            42  C5a C     5.6988  -10.5165
            43  C1y C    -2.0417  -11.7260
            44  C1y C    -1.3393  -12.9542
            45  O1a O     0.1594  -12.9431
            46  P1b P     6.4911   -8.0305
            47  C1a C     4.9668  -11.2680
            48  O5a O     6.4012  -10.9262
            49  C1b C    -2.7516  -11.3164
            50  C1y C    -2.0417  -12.5445
            51  O2c O     7.3324   -8.0720
            52  O1c O     6.4503   -7.2154
            53  O3b O     6.5216   -8.8829
            54  O1a O    -2.7516  -12.9508
            55  P1b P     8.1815   -8.0568
            56  O2b O     8.9889   -8.0568
            57  O1c O     8.1891   -7.2458
            58  O3b O     8.1891   -8.8719
            59  C1b C     9.6947   -7.6513
            60  C1b C    10.4012   -8.0491
            61  C1c C    11.0992   -7.6436
            62  C1b C    11.8057   -8.0491
            63  C1a C    11.0992   -6.8286
            64  C1b C    12.6540   -7.6436
            65  C2b C    13.3605   -8.0491
            66  C2c C    14.0628   -7.6436
            67  C1b C    14.7727   -8.0491
            68  C1a C    14.0663   -6.8251
            69  C1b C    15.6667   -7.6436
            70  C2b C    16.3648   -8.0491
            71  C2c C    17.0712   -7.6436
            72  C1a C    17.7770   -8.0491
            73  C1a C    17.0823   -6.8251
            74  O1a O    -3.4659  -11.7291
BOND        77
            1     4  11 1 #Up
            2     5   6 1
            3     9  12 1
            4     6   1 1
            5     2   7 1 #Down
            6     1   2 1
            7     5   8 1 #Down
            8     2   3 1
            9     1   9 1 #Up
            10    3   4 1
            11    3  10 1 #Up
            12   13  14 1
            13   13  15 1 #Up
            14   13  16 1
            15   14  17 1
            16   14  18 1 #Down
            17   19  15 1 #Down
            18   16  20 1
            19   17  21 1
            20   17  22 1 #Up
            21   18  23 1
            22   19  24 1
            23   19  25 1
            24   20  26 1 #Up
            25   21  27 1 #Down
            26   23  28 1
            27   23  29 2
            28   24  30 1
            29   24  31 1 #Up
            30   25  32 1
            31   25  33 1 #Up
            32   26  34 1
            33   35  27 1 #Up
            34   30  36 1
            35   31  37 1
            36   32  38 1 #Down
            37   35  39 1
            38   35  40 1
            39   36  41 1 #Up
            40   38  42 1
            41   39  43 1
            42   40  44 1
            43   40  45 1 #Up
            44   41  46 1
            45   42  47 1
            46   42  48 2
            47   43  49 1 #Up
            48   43  50 1
            49   44   8 1 #Up
            50   46  51 1
            51   46  52 1
            52   46  53 2
            53   50  54 1 #Down
            54   51  55 1
            55   55  56 1
            56   55  57 1
            57   55  58 2
            58   56  59 1
            59   59  60 1
            60   60  61 1
            61   61  62 1
            62   61  63 1
            63   62  64 1
            64   64  65 1
            65   65  66 2
            66   66  67 1
            67   66  68 1
            68   67  69 1
            69   69  70 1
            70   70  71 2
            71   71  72 1
            72   71  73 1
            73   20  21 1
            74   32  36 1
            75   44  50 1
            76    4   5 1
            77   49  74 1


entry: C05864
name: --- - (alpha-D-Mannosyl)4-beta-D-mannosyl- diacetylchitobiosyldiphosphodolichol
formula: C56H98N2O42P2(C5H8)n
kcf:
ATOM        107
            1   C1y C    -2.6172   -1.7621
            2   C1y C    -2.6138   -1.3345
            3   O2a O    -2.2517   -1.9862
            4   C1y C    -2.9931   -1.9690
            5   O2a O    -2.2379   -1.1276
            6   O2x O    -2.9793   -1.1172
            7   C1y C    -2.2483   -2.4103
            8   C1y C    -3.3586   -1.7517
            9   O1a O    -2.9759   -2.4759
            10  C1y C    -2.2276   -0.7000
            11  C1y C    -3.3517   -1.3241
            12  C1y C    -1.8759   -2.6207
            13  O2x O    -2.6172   -2.6276
            14  O1a O    -3.7310   -1.9552
            15  C1y C    -1.8552   -0.4931
            16  C1y C    -2.5966   -0.4828
            17  C1b C    -3.7586   -1.1207
            18  O2a O    -1.4103   -2.3345
            19  C1y C    -1.8690   -3.0483
            20  C1y C    -2.6138   -3.0586
            21  C1y C    -1.8483   -0.0655
            22  O1a O    -1.5035   -0.7655
            23  C1y C    -2.5897   -0.0552
            24  O1a O    -2.9690   -0.6897
            25  O1a O    -3.7828   -0.6690
            26  C1y C    -0.9517   -2.5966
            27  C1y C    -2.2379   -3.2655
            28  O1a O    -1.5000   -3.2586
            29  C1b C    -2.9793   -3.2759
            30  O2a O    -1.4724    0.1414
            31  O2x O    -2.2172    0.1517
            32  C1b C    -2.9586    0.1621
            33  O2x O    -0.9483   -3.0241
            34  C1y C    -0.5828   -2.3793
            35  O1a O    -2.2379   -3.6931
            36  O1a O    -3.3552   -3.0690
            37  C1y C    -1.1000    0.3483
            38  O2a O    -2.9517    0.5931
            39  C1y C    -0.5793   -3.2345
            40  C1y C    -0.2103   -2.5931
            41  O1a O    -0.5759   -1.8793
            42  C1y C    -1.0966    0.7379
            43  C1y C    -0.7345    0.1276
            44  C1y C    -3.3207    0.8103
            45  C1y C    -0.2103   -3.0207
            46  C1b C    -0.5793   -3.6655
            47  O1a O     0.1621   -2.3793
            48  O2x O    -0.7207    0.9828
            49  C1b C    -1.5035    1.0000
            50  C1y C    -0.3586    0.3345
            51  O1a O    -0.7414   -0.3379
            52  O2x O    -3.3172    1.2379
            53  C1y C    -3.6931    0.5966
            54  O1a O     0.1379   -3.2621
            55  O1a O    -0.9483   -3.8793
            56  C1y C    -0.3552    0.7621
            57  O1a O    -1.4793    1.5448
            58  N1b N     0.0034    0.1172
            59  C1y C    -3.6862    1.4552
            60  C1y C    -4.0621    0.8138
            61  O1a O    -3.6897    0.0690
            62  O2a O     0.0172    0.9724
            63  C5a C    -0.0069   -0.3103
            64  C1y C    -4.0586    1.2414
            65  C1b C    -3.6862    1.8828
            66  O1a O    -4.4345    0.6034
            67  C1y C     0.3897    1.1793
            68  C1a C    -0.4310   -0.6931
            69  O5a O     0.3586   -0.5310
            70  O1a O    -4.4241    1.4586
            71  O1a O    -3.3345    2.1172
            72  C1y C     0.3966    1.6069
            73  C1y C     0.7586    0.9586
            74  O2x O     0.7690    1.8138
            75  C1b C     0.0276    1.8276
            76  C1y C     1.1276    1.1690
            77  O1a O     0.7552    0.5448
            78  C1y C     1.1379    1.5966
            79  O1a O     0.0586    2.2103
            80  N1b N     1.4931    0.9517
            81  O2b O     1.5069    1.8069
            82  C5a C     1.4862    0.5207
            83  P1b P     1.9655    1.8000
            84  C1a C     1.1103    0.1655
            85  O5a O     1.8483    0.3000
            86  O2c O     2.3621    1.7931
            87  O1c O     1.9448    2.2276
            88  O3b O     1.9655    1.3483
            89  P1b P     2.8172    1.8069
            90  O2b O     3.2345    1.7862
            91  O1c O     2.8138    2.2207
            92  O3b O     2.8000    1.3655
            93  C1b C     3.6034    1.9966
            94  C1b C     3.9724    1.7793
            95  C1c C     4.3414    1.9862
            96  C1b C     4.7103    1.7724
            97  C1a C     4.3517    2.4138
            98  C1b C     5.1517    1.9793
            99  C2b C     5.5207    1.7586
            100 C2c C     5.8965    1.9690
            101 C1b C     6.2621    1.7483
            102 C1a C     5.9035    2.3966
            103 C1b C     6.7310    1.9552
            104 C2b C     7.0965    1.7379
            105 C2c C     7.4724    1.9448
            106 C1a C     7.8414    1.7276
            107 C1a C     7.4828    2.3759
BOND        113
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1 #Up
            5     2   6 1
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9    10   5 1 #Up
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1
            15   10  16 1
            16   11  17 1 #Up
            17   12  18 1 #Up
            18   12  19 1
            19   13  20 1
            20   15  21 1
            21   15  22 1 #Up
            22   16  23 1
            23   16  24 1 #Down
            24   17  25 1
            25   26  18 1 #Up
            26   19  27 1
            27   19  28 1 #Up
            28   20  29 1 #Up
            29   21  30 1 #Up
            30   21  31 1
            31   23  32 1 #Up
            32   26  33 1
            33   26  34 1
            34   27  35 1 #Down
            35   29  36 1
            36   37  30 1 #Down
            37   32  38 1
            38   33  39 1
            39   34  40 1
            40   34  41 1 #Up
            41   37  42 1
            42   37  43 1
            43   44  38 1 #Up
            44   39  45 1
            45   39  46 1 #Up
            46   40  47 1 #Up
            47   42  48 1
            48   42  49 1 #Up
            49   43  50 1
            50   43  51 1 #Up
            51   44  52 1
            52   44  53 1
            53   45  54 1 #Down
            54   46  55 1
            55   48  56 1
            56   49  57 1
            57   50  58 1 #Down
            58   52  59 1
            59   53  60 1
            60   53  61 1 #Up
            61   56  62 1 #Up
            62   58  63 1
            63   59  64 1
            64   59  65 1 #Up
            65   60  66 1 #Up
            66   67  62 1 #Down
            67   63  68 1
            68   63  69 2
            69   64  70 1 #Down
            70   65  71 1
            71   67  72 1
            72   67  73 1
            73   72  74 1
            74   72  75 1 #Up
            75   73  76 1
            76   73  77 1 #Up
            77   74  78 1
            78   75  79 1
            79   76  80 1 #Down
            80   78  81 1 #Up
            81   80  82 1
            82   81  83 1
            83   82  84 1
            84   82  85 2
            85   83  86 1
            86   83  87 1
            87   83  88 2
            88   86  89 1
            89   89  90 1
            90   89  91 1
            91   89  92 2
            92   90  93 1
            93   93  94 1
            94   94  95 1
            95   95  96 1
            96   95  97 1
            97   96  98 1
            98   98  99 1
            99   99 100 2
            100 100 101 1
            101 100 102 1
            102 101 103 1
            103 103 104 1
            104 104 105 2
            105 105 106 1
            106 105 107 1
            107   8  11 1
            108  20  27 1
            109  23  31 1
            110  40  45 1
            111  50  56 1
            112  60  64 1
            113  76  78 1


entry: C05868
name: --- - (alpha-D-Mannosyl)8-beta-D-mannosyl- diacetylchitobiosyldiphosphodolichol
formula: C80H138N2O62P2(C5H8)n
kcf:
ATOM        151
            1   C1y C     0.7379    0.1931
            2   C1y C     0.7310   -0.1690
            3   O2a O     1.0517    0.3724
            4   O2x O     0.4276    0.3793
            5   C1y C     0.4138   -0.3448
            6   N1b N     1.0379   -0.3552
            7   C1y C     1.3655    0.5448
            8   C1y C     0.1103    0.2034
            9   C1y C     0.1034   -0.1621
            10  O1a O     0.4069   -0.7069
            11  C5a C     1.0310   -0.7172
            12  C1y C     1.3724    0.9069
            13  C1y C     1.6793    0.3621
            14  C1b C    -0.2034    0.3897
            15  O2a O    -0.2138   -0.3345
            16  C1a C     0.6241   -0.9828
            17  O5a O     1.3414   -0.9034
            18  O2x O     1.6897    1.0828
            19  C1b C     1.0862    1.1138
            20  C1y C     1.9931    0.5379
            21  O1a O     1.6897    0.0000
            22  O1a O    -0.2000    0.7517
            23  C1y C    -0.5310   -0.5103
            24  C1y C     2.0000    0.9000
            25  O1a O     1.0862    1.4552
            26  N1b N     2.3000    0.3517
            27  C1y C    -0.5345   -0.8724
            28  O2x O    -0.8414   -0.3241
            29  O2b O     2.2759    1.0931
            30  C5a C     2.2931   -0.0103
            31  C1y C    -0.8517   -1.0483
            32  O1a O    -0.2034   -1.0276
            33  C1y C    -1.1552   -0.5000
            34  P1b P     2.6759    1.1345
            35  C1a C     1.9517   -0.2966
            36  O5a O     2.6034   -0.1966
            37  O2a O    -0.8586   -1.4103
            38  C1y C    -1.1621   -0.8621
            39  C1b C    -1.4690   -0.3138
            40  O2c O     3.0207    1.1310
            41  O1c O     2.6759    1.5138
            42  O3b O     2.6793    0.7310
            43  C1y C    -1.1759   -1.5828
            44  O1a O    -1.4793   -1.0379
            45  O2a O    -1.4655    0.0483
            46  P1b P     3.4414    1.1310
            47  C1y C    -1.1793   -1.9448
            48  O2x O    -1.4862   -1.3966
            49  C1y C    -1.7759    0.2345
            50  O2b O     3.7655    1.1345
            51  O1c O     3.4621    1.5138
            52  O3b O     3.4414    0.7310
            53  O2a O    -0.8724   -2.1345
            54  C1y C    -1.4966   -2.1207
            55  C1y C    -1.8035   -1.5759
            56  C1y C    -2.0931    0.0517
            57  O2x O    -1.7724    0.5966
            58  C1b C     4.0793    1.3103
            59  C1y C    -0.8690   -2.4966
            60  C1y C    -1.8103   -1.9379
            61  O1a O    -1.5069   -2.4828
            62  C1b C    -2.1345   -1.3897
            63  C1y C    -2.4035    0.2379
            64  O1a O    -2.0931   -0.3069
            65  C1y C    -2.0862    0.7793
            66  C1b C     4.3897    1.1241
            67  C1y C    -0.5517   -2.6724
            68  O2x O    -1.1793   -2.6793
            69  O1a O    -2.1241   -2.1103
            70  O1a O    -2.1138   -1.0483
            71  O2a O    -2.7207    0.0552
            72  C1y C    -2.4000    0.6000
            73  C1b C    -2.0862    1.1414
            74  C1c C     4.7034    1.3000
            75  O2a O    -0.2448   -2.4897
            76  C1y C    -0.5483   -3.0345
            77  C1y C    -1.1759   -3.0414
            78  C1y C    -3.0310    0.2414
            79  O1a O    -2.7586    0.9103
            80  O2a O    -1.7724    1.3207
            81  C1b C     5.0172    1.1172
            82  C1a C     4.7138    1.6621
            83  C1y C     0.0690   -2.6724
            84  C1y C    -0.8586   -3.2207
            85  O1a O    -0.2345   -3.2138
            86  C1b C    -1.4897   -3.2276
            87  C1y C    -3.3448    0.0621
            88  O2x O    -3.0310    0.6034
            89  C1y C    -1.4586    1.4966
            90  C1b C     5.3897    1.2931
            91  O2x O     0.0690   -3.0345
            92  C1y C     0.3828   -2.4897
            93  O1a O    -0.8586   -3.5793
            94  O1a O    -1.8069   -3.0517
            95  O2a O    -3.3483   -0.3000
            96  C1y C    -3.6586    0.2414
            97  C1y C    -3.3448    0.7862
            98  C1y C    -1.4552    1.8586
            99  O2x O    -1.1448    1.3138
            100 C2b C     5.7035    1.1069
            101 C1y C     0.3862   -3.2138
            102 C1y C     0.6966   -2.6690
            103 O1a O     0.3862   -2.1310
            104 C1y C    -3.6586   -0.4862
            105 C1y C    -3.6586    0.6034
            106 O1a O    -3.9759    0.0655
            107 C1b C    -3.3448    1.1483
            108 O2a O    -1.7655    2.0414
            109 C1y C    -1.1379    2.0379
            110 C1y C    -0.8310    1.4897
            111 C2c C     6.0207    1.2862
            112 C1y C     0.6966   -3.0345
            113 C1b C     0.3862   -3.5759
            114 O1a O     1.0138   -2.4897
            115 O2x O    -3.9759   -0.3069
            116 C1y C    -3.6552   -0.8483
            117 O1a O    -3.9724    0.7897
            118 O1a O    -3.0345    1.3310
            119 C1y C    -1.7621    2.4035
            120 C1y C    -0.8276    1.8517
            121 O1a O    -1.1483    2.4552
            122 C1b C    -0.5172    1.3069
            123 C1b C     6.3310    1.1000
            124 C1a C     6.0276    1.6483
            125 O1a O     1.0103   -3.2138
            126 O1a O     0.0724   -3.7621
            127 C1y C    -4.2862   -0.4931
            128 C1y C    -3.9655   -1.0310
            129 O1a O    -3.3414   -1.0241
            130 O2x O    -1.4483    2.5828
            131 C1y C    -2.0759    2.5862
            132 O1a O    -0.5241    2.0552
            133 O1a O    -0.5207    0.9448
            134 C1b C     6.7276    1.2759
            135 C1y C    -4.2828   -0.8552
            136 C1b C    -4.6034   -0.3172
            137 O1a O    -3.9621   -1.3931
            138 C1y C    -1.4448    2.9448
            139 C1y C    -2.0724    2.9483
            140 O1a O    -2.3897    2.4103
            141 C2b C     7.0379    1.0897
            142 O1a O    -4.5966   -1.0379
            143 O1a O    -4.6103    0.0448
            144 C1y C    -1.7552    3.1310
            145 C1b C    -1.1276    3.1241
            146 O1a O    -2.3828    3.1345
            147 C2c C     7.3552    1.2655
            148 O1a O    -1.7517    3.4931
            149 O1a O    -0.8034    2.9414
            150 C1a C     7.6655    1.0793
            151 C1a C     7.3621    1.6276
BOND        161
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     7   3 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Up
            14    9  15 1 #Down
            15   11  16 1
            16   11  17 2
            17   12  18 1
            18   12  19 1 #Up
            19   13  20 1
            20   13  21 1 #Up
            21   14  22 1
            22   23  15 1 #Up
            23   18  24 1
            24   19  25 1
            25   20  26 1 #Down
            26   23  27 1
            27   23  28 1
            28   24  29 1 #Up
            29   26  30 1
            30   27  31 1
            31   27  32 1 #Up
            32   28  33 1
            33   29  34 1
            34   30  35 1
            35   30  36 2
            36   31  37 1 #Up
            37   31  38 1
            38   33  39 1 #Up
            39   34  40 1
            40   34  41 1
            41   34  42 2
            42   43  37 1 #Up
            43   38  44 1 #Down
            44   39  45 1
            45   40  46 1
            46   43  47 1
            47   43  48 1
            48   49  45 1 #Up
            49   46  50 1
            50   46  51 1
            51   46  52 2
            52   47  53 1 #Up
            53   47  54 1
            54   48  55 1
            55   49  56 1
            56   49  57 1
            57   50  58 1
            58   59  53 1 #Up
            59   54  60 1
            60   54  61 1 #Up
            61   55  62 1 #Up
            62   56  63 1
            63   56  64 1 #Up
            64   57  65 1
            65   58  66 1
            66   59  67 1
            67   59  68 1
            68   60  69 1 #Down
            69   62  70 1
            70   63  71 1 #Up
            71   63  72 1
            72   65  73 1 #Up
            73   66  74 1
            74   67  75 1 #Up
            75   67  76 1
            76   68  77 1
            77   78  71 1 #Up
            78   72  79 1 #Down
            79   73  80 1
            80   74  81 1
            81   74  82 1
            82   83  75 1 #Up
            83   76  84 1
            84   76  85 1 #Up
            85   77  86 1 #Up
            86   78  87 1
            87   78  88 1
            88   89  80 1 #Up
            89   81  90 1
            90   83  91 1
            91   83  92 1
            92   84  93 1 #Down
            93   86  94 1
            94   87  95 1 #Up
            95   87  96 1
            96   88  97 1
            97   89  98 1
            98   89  99 1
            99   90 100 1
            100  91 101 1
            101  92 102 1
            102  92 103 1 #Up
            103 104  95 1 #Up
            104  96 105 1
            105  96 106 1 #Up
            106  97 107 1 #Up
            107  98 108 1 #Up
            108  98 109 1
            109  99 110 1
            110 100 111 2
            111 101 112 1
            112 101 113 1 #Up
            113 102 114 1 #Up
            114 104 115 1
            115 104 116 1
            116 105 117 1 #Down
            117 107 118 1
            118 119 108 1 #Up
            119 109 120 1
            120 109 121 1 #Up
            121 110 122 1 #Up
            122 111 123 1
            123 111 124 1
            124 112 125 1 #Down
            125 113 126 1
            126 115 127 1
            127 116 128 1
            128 116 129 1 #Up
            129 119 130 1
            130 119 131 1
            131 120 132 1 #Down
            132 122 133 1
            133 123 134 1
            134 127 135 1
            135 127 136 1 #Up
            136 128 137 1 #Up
            137 130 138 1
            138 131 139 1
            139 131 140 1 #Up
            140 134 141 1
            141 135 142 1 #Down
            142 136 143 1
            143 138 144 1
            144 138 145 1 #Up
            145 139 146 1 #Up
            146 141 147 2
            147 144 148 1 #Down
            148 145 149 1
            149 147 150 1
            150 147 151 1
            151   8   9 1
            152  20  24 1
            153  33  38 1
            154  55  60 1
            155  65  72 1
            156  77  84 1
            157  97 105 1
            158 102 112 1
            159 110 120 1
            160 128 135 1
            161 139 144 1


entry: C05883
name:
--- 
- Protein N-(N-acetyl-D-glucosaminyl-(alpha-D-mannosyl)3-beta-D-mannosyl- diacetylchitobiosyl)-L-asparagine


entry: C05887
name: --- - N-Acetyl-D-muramoate
formula: C11H19NO8
kcf:
ATOM        20
            1   C1y C     0.1000    0.1655
            2   C1y C     0.7517    0.5379
            3   C1y C    -0.5448    0.5448
            4   O2a O     0.0966   -0.5828
            5   C1y C     0.7552    1.2862
            6   N1b N     1.3966    0.1655
            7   C1y C    -0.5414    1.2931
            8   O1a O    -1.1966    0.1724
            9   C1c C    -0.5552   -0.9517
            10  O2x O     0.1103    1.6655
            11  O1a O     1.4000    1.6690
            12  C5a C     1.3862   -0.5862
            13  C1b C    -1.1931    1.6690
            14  C6a C    -0.5586   -1.7035
            15  C1a C    -1.2034   -0.5759
            16  C1a C     0.7310   -0.9448
            17  O5a O     2.0310   -0.9690
            18  O1a O    -1.8414    1.2966
            19  O6a O    -1.2103   -2.0724
            20  O6a O     0.0862   -2.0759
BOND        20
            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 #Either
            11    6  12 1
            12    7  13 1 #Up
            13    9  14 1
            14    9  15 1
            15   12  16 1
            16   12  17 2
            17   13  18 1
            18   14  19 1
            19   14  20 2
            20    7  10 1


entry: C05888
name: --- - Undecaprenyl-diphospho-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl- D-alanyl-D-alanine
formula: C86H143N7O21P2
kcf:
ATOM        116
            1   C1y C    -1.9207    0.3414
            2   C1y C    -1.9207    0.1310
            3   O2x O    -2.1000    0.4483
            4   O2b O    -1.7379    0.4483
            5   C1y C    -2.1034    0.0276
            6   N1b N    -1.7414    0.0276
            7   C1y C    -2.2828    0.3448
            8   P1b P    -1.5276    0.4483
            9   C1y C    -2.2862    0.1345
            10  O2a O    -2.1034   -0.1828
            11  C5a C    -1.7414   -0.1828
            12  C1b C    -2.4655    0.4483
            13  O2c O    -1.3172    0.4483
            14  O1c O    -1.5276    0.6586
            15  O3b O    -1.5276    0.2379
            16  O1a O    -2.4655    0.0310
            17  C1c C    -2.2862   -0.2862
            18  C1a C    -1.9276   -0.2828
            19  O5a O    -1.5621   -0.2897
            20  O1a O    -2.6483    0.3448
            21  P1b P    -1.1069    0.4448
            22  C5a C    -2.2897   -0.4966
            23  C1a C    -2.4690   -0.1793
            24  O2b O    -0.8966    0.4448
            25  O1c O    -1.1069    0.6552
            26  O3b O    -1.1069    0.2345
            27  N1b N    -2.4690   -0.6000
            28  O5a O    -2.1069   -0.6000
            29  C1b C    -0.7138    0.5517
            30  C1c C    -2.6517   -0.7034
            31  C2b C    -0.5310    0.4448
            32  C5a C    -2.8310   -0.5931
            33  C1a C    -2.6552   -0.9138
            34  C2c C    -0.3517    0.5483
            35  N1b N    -3.0172   -0.6931
            36  O5a O    -2.8241   -0.3828
            37  C1b C    -0.1690    0.4448
            38  C1a C    -0.3517    0.7586
            39  C1c C    -3.2000   -0.8000
            40  C1b C     0.0103    0.5483
            41  C5a C    -3.3828   -0.6931
            42  C1b C    -3.2000   -1.0103
            43  C2b C     0.1931    0.4414
            44  N1b N    -3.5621   -0.7966
            45  O5a O    -3.3828   -0.4828
            46  C1b C    -3.0172   -1.1138
            47  C2c C     0.3724    0.5448
            48  C1c C    -3.7448   -0.9000
            49  C6a C    -3.0207   -1.3241
            50  C1b C     0.5552    0.4414
            51  C1a C     0.3724    0.7552
            52  C5a C    -3.9276   -0.7966
            53  C1b C    -3.7483   -1.1138
            54  O6a O    -2.8379   -1.4310
            55  O6a O    -3.2034   -1.4276
            56  C1b C     0.7345    0.5448
            57  N1b N    -4.1103   -0.9000
            58  O5a O    -3.9310   -0.5862
            59  C1b C    -3.5655   -1.2172
            60  C2b C     0.9172    0.4379
            61  C1c C    -4.2931   -1.0035
            62  C1b C    -3.5655   -1.4276
            63  C2c C     1.1000    0.5414
            64  C5a C    -4.4759   -0.9000
            65  C1a C    -4.2931   -1.2138
            66  C1b C    -3.3862   -1.5345
            67  C1b C     1.2793    0.4379
            68  C1a C     1.1000    0.7517
            69  N1b N    -4.6586   -1.0035
            70  O5a O    -4.4759   -0.6897
            71  N1a N    -3.3862   -1.7448
            72  C1b C     1.4621    0.5414
            73  C1c C    -4.8414   -1.1069
            74  C2b C     1.6414    0.4345
            75  C6a C    -5.0172   -0.9793
            76  C1a C    -4.8414   -1.3172
            77  C2c C     1.8241    0.5414
            78  O6a O    -5.1966   -1.0828
            79  O6a O    -5.0172   -0.7690
            80  C1b C     2.0035    0.4345
            81  C1a C     1.8207    0.7517
            82  C1b C     2.1862    0.5379
            83  C2b C     2.3655    0.4345
            84  C2c C     2.5483    0.5379
            85  C1b C     2.7276    0.4310
            86  C1a C     2.5483    0.7483
            87  C1b C     2.9103    0.5345
            88  C2b C     3.0931    0.4310
            89  C2c C     3.2724    0.5345
            90  C1b C     3.4552    0.4276
            91  C1a C     3.2724    0.7448
            92  C1b C     3.6345    0.5345
            93  C2b C     3.8172    0.4276
            94  C2c C     3.9966    0.5310
            95  C1b C     4.1793    0.4276
            96  C1a C     3.9966    0.7414
            97  C1b C     4.3586    0.5310
            98  C2b C     4.5414    0.4241
            99  C2c C     4.7207    0.5276
            100 C1b C     4.9034    0.4241
            101 C1a C     4.7241    0.7379
            102 C1b C     5.0862    0.5276
            103 C2b C     5.2655    0.4207
            104 C2c C     5.4483    0.5241
            105 C1b C     5.6276    0.4207
            106 C1a C     5.4483    0.7345
            107 C1b C     5.8103    0.5241
            108 C2b C     5.9897    0.4172
            109 C2c C     6.1724    0.5241
            110 C1b C     6.3517    0.4172
            111 C1a C     6.1724    0.7345
            112 C1b C     6.5345    0.5241
            113 C2b C     6.7138    0.4207
            114 C2c C     6.8966    0.5276
            115 C1a C     6.8966    0.7379
            116 C1a C     7.0793    0.4241
BOND        116
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Either
            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    6  11 1
            11    7  12 1 #Up
            12    8  13 1
            13    8  14 1
            14    8  15 2
            15    9  16 1 #Down
            16   10  17 1
            17   11  18 1
            18   11  19 2
            19   12  20 1
            20   13  21 1
            21   17  22 1
            22   17  23 1
            23   21  24 1
            24   21  25 1
            25   21  26 2
            26   22  27 1
            27   22  28 2
            28   24  29 1
            29   30  27 1 #Up
            30   29  31 1
            31   30  32 1
            32   30  33 1
            33   31  34 2
            34   32  35 1
            35   32  36 2
            36   34  37 1
            37   34  38 1
            38   39  35 1 #Down
            39   37  40 1
            40   39  41 1
            41   39  42 1
            42   40  43 1
            43   41  44 1
            44   41  45 2
            45   42  46 1
            46   43  47 2
            47   48  44 1 #Up
            48   46  49 1
            49   47  50 1
            50   47  51 1
            51   48  52 1
            52   48  53 1
            53   49  54 1
            54   49  55 2
            55   50  56 1
            56   52  57 1
            57   52  58 2
            58   53  59 1
            59   56  60 1
            60   61  57 1 #Down
            61   59  62 1
            62   60  63 2
            63   61  64 1
            64   61  65 1
            65   62  66 1
            66   63  67 1
            67   63  68 1
            68   64  69 1
            69   64  70 2
            70   66  71 1
            71   67  72 1
            72   73  69 1 #Down
            73   72  74 1
            74   73  75 1
            75   73  76 1
            76   74  77 2
            77   75  78 1
            78   75  79 2
            79   77  80 1
            80   77  81 1
            81   80  82 1
            82   82  83 1
            83   83  84 2
            84   84  85 1
            85   84  86 1
            86   85  87 1
            87   87  88 1
            88   88  89 2
            89   89  90 1
            90   89  91 1
            91   90  92 1
            92   92  93 1
            93   93  94 2
            94   94  95 1
            95   94  96 1
            96   95  97 1
            97   97  98 1
            98   98  99 2
            99   99 100 1
            100  99 101 1
            101 100 102 1
            102 102 103 1
            103 103 104 2
            104 104 105 1
            105 104 106 1
            106 105 107 1
            107 107 108 1
            108 108 109 2
            109 109 110 1
            110 109 111 1
            111 110 112 1
            112 112 113 1
            113 113 114 2
            114 114 115 1
            115 114 116 1
            116   7   9 1


entry: C05889
formula: C94H156N8O26P2
name:
--- 
- Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L- alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine

kcf:
ATOM        130
            1   C1y C    -1.7793    0.1448
            2   C1y C    -1.9621    0.2517
            3   C1y C    -1.5966    0.2483
            4   O2a O    -1.7793   -0.3897
            5   C1y C    -1.9621    0.4621
            6   O2a O    -2.2931    0.2207
            7   C1y C    -1.5966    0.4586
            8   N1b N    -1.4172    0.1448
            9   C1c C    -1.9621   -0.4931
            10  O2x O    -1.7793    0.5655
            11  C1b C    -2.1448    0.5655
            12  C1y C    -2.5793    0.0448
            13  O2b O    -1.4172    0.5655
            14  C5a C    -1.4207   -0.0655
            15  C5a C    -1.9621   -0.7034
            16  C1a C    -2.1448   -0.3897
            17  O1a O    -2.1448    0.7759
            18  C1y C    -2.5793   -0.1655
            19  O2x O    -2.7586    0.1483
            20  P1b P    -1.2069    0.5655
            21  C1a C    -1.6035   -0.1655
            22  O5a O    -1.2379   -0.1724
            23  N1b N    -2.1448   -0.8103
            24  O5a O    -1.7828   -0.8103
            25  C1y C    -2.7621   -0.2724
            26  N1b N    -2.4000   -0.2724
            27  C1y C    -2.9448    0.0448
            28  O2c O    -0.9966    0.5655
            29  O1c O    -1.2069    0.7759
            30  O3b O    -1.2069    0.3552
            31  C1c C    -2.3276   -0.9138
            32  C1y C    -2.9448   -0.1655
            33  O1a O    -2.7655   -0.4793
            34  C5a C    -2.2207   -0.1621
            35  C1b C    -3.1241    0.1517
            36  P1b P    -0.7862    0.5621
            37  C5a C    -2.5069   -0.8034
            38  C1a C    -2.3310   -1.1241
            39  O1a O    -3.1276   -0.2690
            40  C1a C    -2.0379   -0.2690
            41  O5a O    -2.2207    0.0483
            42  O1a O    -3.1276    0.3621
            43  O2b O    -0.5724    0.5621
            44  O1c O    -0.7862    0.7724
            45  O3b O    -0.7862    0.3517
            46  N1b N    -2.6931   -0.9034
            47  O5a O    -2.5000   -0.5931
            48  C1b C    -0.3897    0.6690
            49  C1c C    -2.8759   -1.0069
            50  C2b C    -0.2103    0.5621
            51  C5a C    -3.0552   -0.9034
            52  C1b C    -2.8759   -1.2172
            53  C2c C    -0.0276    0.6655
            54  N1b N    -3.2379   -1.0069
            55  O5a O    -3.0586   -0.6931
            56  C1b C    -2.6931   -1.3241
            57  C1b C     0.1517    0.5621
            58  C1a C    -0.0276    0.8759
            59  C1c C    -3.4207   -1.1103
            60  C6a C    -2.6966   -1.5345
            61  C1b C     0.3345    0.6655
            62  C5a C    -3.6034   -1.0069
            63  C1b C    -3.4241   -1.3207
            64  O6a O    -2.5138   -1.6379
            65  O6a O    -2.8793   -1.6379
            66  C2b C     0.5138    0.5586
            67  N1b N    -3.7862   -1.1103
            68  O5a O    -3.6034   -0.7966
            69  C1b C    -3.2414   -1.4276
            70  C2c C     0.6966    0.6621
            71  C1c C    -3.9690   -1.2138
            72  C1b C    -3.2414   -1.6379
            73  C1b C     0.8793    0.5586
            74  C1a C     0.6966    0.8724
            75  C5a C    -4.1517   -1.1069
            76  C1a C    -3.9690   -1.4241
            77  C1b C    -3.0621   -1.7414
            78  C1b C     1.0586    0.6621
            79  N1b N    -4.3345   -1.2138
            80  O5a O    -4.1517   -0.8966
            81  N1a N    -3.0621   -1.9517
            82  C2b C     1.2414    0.5552
            83  C1c C    -4.5172   -1.3172
            84  C2c C     1.4207    0.6586
            85  C6a C    -4.6897   -1.1862
            86  C1a C    -4.5172   -1.5276
            87  C1b C     1.6035    0.5552
            88  C1a C     1.4207    0.8690
            89  O6a O    -4.8724   -1.2897
            90  O6a O    -4.6931   -0.9759
            91  C1b C     1.7828    0.6586
            92  C2b C     1.9655    0.5517
            93  C2c C     2.1448    0.6586
            94  C1b C     2.3276    0.5517
            95  C1a C     2.1448    0.8690
            96  C1b C     2.5103    0.6552
            97  C2b C     2.6897    0.5517
            98  C2c C     2.8724    0.6552
            99  C1b C     3.0517    0.5483
            100 C1a C     2.8724    0.8655
            101 C1b C     3.2345    0.6517
            102 C2b C     3.4138    0.5483
            103 C2c C     3.5966    0.6517
            104 C1b C     3.7759    0.5448
            105 C1a C     3.5966    0.8621
            106 C1b C     3.9586    0.6517
            107 C2b C     4.1414    0.5448
            108 C2c C     4.3207    0.6483
            109 C1b C     4.5034    0.5448
            110 C1a C     4.3207    0.8586
            111 C1b C     4.6828    0.6483
            112 C2b C     4.8655    0.5414
            113 C2c C     5.0448    0.6448
            114 C1b C     5.2276    0.5414
            115 C1a C     5.0448    0.8552
            116 C1b C     5.4103    0.6448
            117 C2b C     5.5897    0.5379
            118 C2c C     5.7724    0.6414
            119 C1b C     5.9517    0.5379
            120 C1a C     5.7724    0.8517
            121 C1b C     6.1345    0.6414
            122 C2b C     6.3138    0.5345
            123 C2c C     6.4965    0.6414
            124 C1b C     6.6759    0.5345
            125 C1a C     6.4965    0.8517
            126 C1b C     6.8586    0.6414
            127 C2b C     7.0414    0.5379
            128 C2c C     7.2207    0.6448
            129 C1a C     7.2207    0.8552
            130 C1a C     7.4035    0.5414
BOND        131
            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   12   6 1 #Up
            12    7  13 1 #Either
            13    8  14 1
            14    9  15 1
            15    9  16 1
            16   11  17 1
            17   12  18 1
            18   12  19 1
            19   13  20 1
            20   14  21 1
            21   14  22 2
            22   15  23 1
            23   15  24 2
            24   18  25 1
            25   18  26 1 #Down
            26   19  27 1
            27   20  28 1
            28   20  29 1
            29   20  30 2
            30   31  23 1 #Up
            31   25  32 1
            32   25  33 1 #Up
            33   26  34 1
            34   27  35 1 #Up
            35   28  36 1
            36   31  37 1
            37   31  38 1
            38   32  39 1 #Down
            39   34  40 1
            40   34  41 2
            41   35  42 1
            42   36  43 1
            43   36  44 1
            44   36  45 2
            45   37  46 1
            46   37  47 2
            47   43  48 1
            48   49  46 1 #Down
            49   48  50 1
            50   49  51 1
            51   49  52 1
            52   50  53 2
            53   51  54 1
            54   51  55 2
            55   52  56 1
            56   53  57 1
            57   53  58 1
            58   59  54 1 #Up
            59   56  60 1
            60   57  61 1
            61   59  62 1
            62   59  63 1
            63   60  64 1
            64   60  65 2
            65   61  66 1
            66   62  67 1
            67   62  68 2
            68   63  69 1
            69   66  70 2
            70   71  67 1 #Down
            71   69  72 1
            72   70  73 1
            73   70  74 1
            74   71  75 1
            75   71  76 1
            76   72  77 1
            77   73  78 1
            78   75  79 1
            79   75  80 2
            80   77  81 1
            81   78  82 1
            82   83  79 1 #Down
            83   82  84 2
            84   83  85 1
            85   83  86 1
            86   84  87 1
            87   84  88 1
            88   85  89 1
            89   85  90 2
            90   87  91 1
            91   91  92 1
            92   92  93 2
            93   93  94 1
            94   93  95 1
            95   94  96 1
            96   96  97 1
            97   97  98 2
            98   98  99 1
            99   98 100 1
            100  99 101 1
            101 101 102 1
            102 102 103 2
            103 103 104 1
            104 103 105 1
            105 104 106 1
            106 106 107 1
            107 107 108 2
            108 108 109 1
            109 108 110 1
            110 109 111 1
            111 111 112 1
            112 112 113 2
            113 113 114 1
            114 113 115 1
            115 114 116 1
            116 116 117 1
            117 117 118 2
            118 118 119 1
            119 118 120 1
            120 119 121 1
            121 121 122 1
            122 122 123 2
            123 123 124 1
            124 123 125 1
            125 124 126 1
            126 126 127 1
            127 127 128 2
            128 128 129 1
            129 128 130 1
            130   7  10 1
            131  27  32 1


entry: C05890
formula: C94H157N9O25P2
name:
--- 
- Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L- alanyl-D-glutaminyl-L-lysyl-D-alanyl-D-alanine

kcf:
ATOM        130
            1   C1y C    -1.7793    0.1448
            2   C1y C    -1.9621    0.2517
            3   C1y C    -1.5966    0.2483
            4   O2a O    -1.7793   -0.3897
            5   C1y C    -1.9621    0.4621
            6   O2a O    -2.2931    0.2207
            7   C1y C    -1.5966    0.4586
            8   N1b N    -1.4172    0.1448
            9   C1c C    -1.9621   -0.4931
            10  O2x O    -1.7793    0.5655
            11  C1b C    -2.1448    0.5655
            12  C1y C    -2.5793    0.0448
            13  O2b O    -1.4172    0.5655
            14  C5a C    -1.4207   -0.0655
            15  C5a C    -1.9621   -0.7034
            16  C1a C    -2.1448   -0.3897
            17  O1a O    -2.1448    0.7759
            18  C1y C    -2.5793   -0.1655
            19  O2x O    -2.7586    0.1483
            20  P1b P    -1.2069    0.5655
            21  C1a C    -1.6035   -0.1655
            22  O5a O    -1.2379   -0.1724
            23  N1b N    -2.1448   -0.8103
            24  O5a O    -1.7828   -0.8103
            25  C1y C    -2.7621   -0.2724
            26  N1b N    -2.4000   -0.2724
            27  C1y C    -2.9448    0.0448
            28  O2c O    -0.9966    0.5655
            29  O1c O    -1.2069    0.7759
            30  O3b O    -1.2069    0.3552
            31  C1c C    -2.3276   -0.9138
            32  C1y C    -2.9448   -0.1655
            33  O1a O    -2.7655   -0.4793
            34  C5a C    -2.2207   -0.1621
            35  C1b C    -3.1241    0.1517
            36  P1b P    -0.7862    0.5621
            37  C5a C    -2.5069   -0.8034
            38  C1a C    -2.3310   -1.1241
            39  O1a O    -3.1276   -0.2690
            40  C1a C    -2.0379   -0.2690
            41  O5a O    -2.2207    0.0483
            42  O1a O    -3.1276    0.3621
            43  O2b O    -0.5724    0.5621
            44  O1c O    -0.7862    0.7724
            45  O3b O    -0.7862    0.3517
            46  N1b N    -2.6931   -0.9034
            47  O5a O    -2.5000   -0.5931
            48  C1b C    -0.3897    0.6690
            49  C1c C    -2.8759   -1.0069
            50  C2b C    -0.2103    0.5621
            51  C5a C    -3.0552   -0.9034
            52  C1b C    -2.8759   -1.2172
            53  C2c C    -0.0276    0.6655
            54  N1b N    -3.2379   -1.0069
            55  O5a O    -3.0586   -0.6931
            56  C1b C    -2.6931   -1.3241
            57  C1b C     0.1517    0.5621
            58  C1a C    -0.0276    0.8759
            59  C1c C    -3.4207   -1.1103
            60  C5a C    -2.6966   -1.5345
            61  C1b C     0.3345    0.6655
            62  C5a C    -3.6034   -1.0069
            63  C1b C    -3.4241   -1.3207
            64  N1a N    -2.5138   -1.6379
            65  O5a O    -2.8793   -1.6379
            66  C2b C     0.5138    0.5586
            67  N1b N    -3.7862   -1.1103
            68  O5a O    -3.6034   -0.7966
            69  C1b C    -3.2414   -1.4276
            70  C2c C     0.6966    0.6621
            71  C1c C    -3.9690   -1.2138
            72  C1b C    -3.2414   -1.6379
            73  C1b C     0.8793    0.5586
            74  C1a C     0.6966    0.8724
            75  C5a C    -4.1517   -1.1069
            76  C1a C    -3.9690   -1.4241
            77  C1b C    -3.0621   -1.7414
            78  C1b C     1.0586    0.6621
            79  N1b N    -4.3345   -1.2138
            80  O5a O    -4.1517   -0.8966
            81  N1a N    -3.0621   -1.9517
            82  C2b C     1.2414    0.5552
            83  C1c C    -4.5172   -1.3172
            84  C2c C     1.4207    0.6586
            85  C6a C    -4.6897   -1.1862
            86  C1a C    -4.5172   -1.5276
            87  C1b C     1.6035    0.5552
            88  C1a C     1.4207    0.8690
            89  O6a O    -4.8724   -1.2897
            90  O6a O    -4.6931   -0.9759
            91  C1b C     1.7828    0.6586
            92  C2b C     1.9655    0.5517
            93  C2c C     2.1448    0.6586
            94  C1b C     2.3276    0.5517
            95  C1a C     2.1448    0.8690
            96  C1b C     2.5103    0.6552
            97  C2b C     2.6897    0.5517
            98  C2c C     2.8724    0.6552
            99  C1b C     3.0517    0.5483
            100 C1a C     2.8724    0.8655
            101 C1b C     3.2345    0.6517
            102 C2b C     3.4138    0.5483
            103 C2c C     3.5966    0.6517
            104 C1b C     3.7759    0.5448
            105 C1a C     3.5966    0.8621
            106 C1b C     3.9586    0.6517
            107 C2b C     4.1414    0.5448
            108 C2c C     4.3207    0.6483
            109 C1b C     4.5034    0.5448
            110 C1a C     4.3207    0.8586
            111 C1b C     4.6828    0.6483
            112 C2b C     4.8655    0.5414
            113 C2c C     5.0448    0.6448
            114 C1b C     5.2276    0.5414
            115 C1a C     5.0448    0.8552
            116 C1b C     5.4103    0.6448
            117 C2b C     5.5897    0.5379
            118 C2c C     5.7724    0.6414
            119 C1b C     5.9517    0.5379
            120 C1a C     5.7724    0.8517
            121 C1b C     6.1345    0.6414
            122 C2b C     6.3138    0.5345
            123 C2c C     6.4965    0.6414
            124 C1b C     6.6759    0.5345
            125 C1a C     6.4965    0.8517
            126 C1b C     6.8586    0.6414
            127 C2b C     7.0414    0.5379
            128 C2c C     7.2207    0.6448
            129 C1a C     7.2207    0.8552
            130 C1a C     7.4035    0.5414
BOND        131
            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   12   6 1 #Up
            12    7  13 1 #Either
            13    8  14 1
            14    9  15 1
            15    9  16 1
            16   11  17 1
            17   12  18 1
            18   12  19 1
            19   13  20 1
            20   14  21 1
            21   14  22 2
            22   15  23 1
            23   15  24 2
            24   18  25 1
            25   18  26 1 #Down
            26   19  27 1
            27   20  28 1
            28   20  29 1
            29   20  30 2
            30   31  23 1 #Up
            31   25  32 1
            32   25  33 1 #Up
            33   26  34 1
            34   27  35 1 #Up
            35   28  36 1
            36   31  37 1
            37   31  38 1
            38   32  39 1 #Down
            39   34  40 1
            40   34  41 2
            41   35  42 1
            42   36  43 1
            43   36  44 1
            44   36  45 2
            45   37  46 1
            46   37  47 2
            47   43  48 1
            48   49  46 1 #Down
            49   48  50 1
            50   49  51 1
            51   49  52 1
            52   50  53 2
            53   51  54 1
            54   51  55 2
            55   52  56 1
            56   53  57 1
            57   53  58 1
            58   59  54 1 #Up
            59   56  60 1
            60   57  61 1
            61   59  62 1
            62   59  63 1
            63   60  64 1
            64   60  65 2
            65   61  66 1
            66   62  67 1
            67   62  68 2
            68   63  69 1
            69   66  70 2
            70   71  67 1 #Down
            71   69  72 1
            72   70  73 1
            73   70  74 1
            74   71  75 1
            75   71  76 1
            76   72  77 1
            77   73  78 1
            78   75  79 1
            79   75  80 2
            80   77  81 1
            81   78  82 1
            82   83  79 1 #Down
            83   82  84 2
            84   83  85 1
            85   83  86 1
            86   84  87 1
            87   84  88 1
            88   85  89 1
            89   85  90 2
            90   87  91 1
            91   91  92 1
            92   92  93 2
            93   93  94 1
            94   93  95 1
            95   94  96 1
            96   96  97 1
            97   97  98 2
            98   98  99 1
            99   98 100 1
            100  99 101 1
            101 101 102 1
            102 102 103 2
            103 103 104 1
            104 103 105 1
            105 104 106 1
            106 106 107 1
            107 107 108 2
            108 108 109 1
            109 108 110 1
            110 109 111 1
            111 111 112 1
            112 112 113 2
            113 113 114 1
            114 113 115 1
            115 114 116 1
            116 116 117 1
            117 117 118 2
            118 118 119 1
            119 118 120 1
            120 119 121 1
            121 121 122 1
            122 122 123 2
            123 123 124 1
            124 123 125 1
            125 124 126 1
            126 126 127 1
            127 127 128 2
            128 128 129 1
            129 128 130 1
            130   7  10 1
            131  27  32 1


entry: C05891
formula: C104H172N14O30P2
name:
--- 
- Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L- alanyl-D-glutaminyl-L-lysyl-(glycyl)5-D-alanyl-D-alanine

kcf:
ATOM        150
            1   C1y C    -1.5586    0.4138
            2   C1y C    -1.7414    0.5207
            3   C1y C    -1.3759    0.5172
            4   O2a O    -1.5586   -0.1207
            5   C1y C    -1.7414    0.7310
            6   O2a O    -2.0724    0.4897
            7   C1y C    -1.3759    0.7276
            8   N1b N    -1.1966    0.4138
            9   C1c C    -1.7414   -0.2241
            10  O2x O    -1.5586    0.8345
            11  C1b C    -1.9207    0.8345
            12  C1y C    -2.3586    0.3138
            13  O2b O    -1.1966    0.8345
            14  C5a C    -1.2000    0.2034
            15  C5a C    -1.7414   -0.4345
            16  C1a C    -1.9241   -0.1207
            17  O1a O    -1.9241    1.0448
            18  C1y C    -2.3586    0.1034
            19  O2x O    -2.5379    0.4172
            20  P1b P    -0.9862    0.8345
            21  C1a C    -1.3828    0.1034
            22  O5a O    -1.0172    0.0966
            23  N1b N    -1.9241   -0.5414
            24  O5a O    -1.5621   -0.5414
            25  C1y C    -2.5414   -0.0034
            26  N1b N    -2.1793   -0.0034
            27  C1y C    -2.7207    0.3138
            28  O2c O    -0.7724    0.8345
            29  O1c O    -0.9862    1.0448
            30  O3b O    -0.9862    0.6241
            31  C1c C    -2.1069   -0.6448
            32  C1y C    -2.7241    0.1034
            33  O1a O    -2.5448   -0.2103
            34  C5a C    -1.9966    0.1069
            35  C1b C    -2.9035    0.4207
            36  P1b P    -0.5621    0.8310
            37  C5a C    -2.2862   -0.5345
            38  C1a C    -2.1069   -0.8552
            39  O1a O    -2.9069    0.0000
            40  C1a C    -1.8172    0.0000
            41  O5a O    -2.0000    0.3172
            42  O1a O    -2.9069    0.6310
            43  O2b O    -0.3517    0.8310
            44  O1c O    -0.5621    1.0414
            45  O3b O    -0.5621    0.6207
            46  N1b N    -2.4724   -0.6345
            47  O5a O    -2.2793   -0.3241
            48  C1b C    -0.1690    0.9379
            49  C1c C    -2.6517   -0.7379
            50  C2b C     0.0103    0.8310
            51  C5a C    -2.8345   -0.6345
            52  C1b C    -2.6552   -0.9483
            53  C2c C     0.1931    0.9345
            54  N1b N    -3.0172   -0.7379
            55  O5a O    -2.8379   -0.4241
            56  C1b C    -2.4724   -1.0552
            57  C1b C     0.3724    0.8310
            58  C1a C     0.1931    1.1448
            59  C1c C    -3.2000   -0.8414
            60  C5a C    -2.4759   -1.2655
            61  C1b C     0.5552    0.9345
            62  C1b C    -3.2000   -1.0517
            63  C5a C    -3.3828   -0.7379
            64  N1a N    -2.2931   -1.3690
            65  O5a O    -2.6552   -1.3690
            66  C2b C     0.7379    0.8276
            67  C1b C    -3.0207   -1.1586
            68  N1b N    -3.5655   -0.8414
            69  O5a O    -3.3828   -0.5276
            70  C2c C     0.9172    0.9310
            71  C1b C    -3.0207   -1.3690
            72  C1c C    -3.7483   -0.9448
            73  C1b C     1.1000    0.8276
            74  C1a C     0.9172    1.1414
            75  C1b C    -2.8414   -1.4724
            76  C5a C    -3.9310   -0.8379
            77  C1a C    -3.7483   -1.1552
            78  C1b C     1.2793    0.9310
            79  N1b N    -2.8414   -1.6828
            80  N1b N    -4.1138   -0.9448
            81  O5a O    -3.9310   -0.6276
            82  C2b C     1.4621    0.8241
            83  C5a C    -2.6586   -1.7897
            84  C1c C    -4.2931   -1.0483
            85  C2c C     1.6414    0.9276
            86  C1b C    -2.4793   -1.6828
            87  O5a O    -2.6621   -2.0000
            88  C6a C    -4.4690   -0.9172
            89  C1a C    -4.2966   -1.2586
            90  C1b C     1.8241    0.8241
            91  C1a C     1.6414    1.1379
            92  N1b N    -2.2966   -1.7862
            93  O6a O    -4.6517   -1.0207
            94  O6a O    -4.4724   -0.7069
            95  C1b C     2.0035    0.9276
            96  C5a C    -2.1172   -1.6828
            97  C2b C     2.1862    0.8207
            98  C1b C    -1.9345   -1.7862
            99  O5a O    -2.1172   -1.4724
            100 C2c C     2.3690    0.9276
            101 N1b N    -1.7552   -1.6828
            102 C1b C     2.5483    0.8207
            103 C1a C     2.3655    1.1379
            104 C5a C    -1.5724   -1.7862
            105 C1b C     2.7310    0.9241
            106 C1b C    -1.3931   -1.6793
            107 O5a O    -1.5724   -1.9966
            108 C2b C     2.9103    0.8207
            109 N1b N    -1.2103   -1.7828
            110 C2c C     3.0931    0.9241
            111 C5a C    -1.0276   -1.6793
            112 C1b C     3.2724    0.8172
            113 C1a C     3.0931    1.1345
            114 C1b C    -0.8483   -1.7828
            115 O5a O    -1.0310   -1.4690
            116 C1b C     3.4552    0.9207
            117 N1b N    -0.6655   -1.6793
            118 C2b C     3.6345    0.8172
            119 C5a C    -0.4862   -1.7828
            120 C2c C     3.8172    0.9207
            121 C1b C    -0.3034   -1.6759
            122 O5a O    -0.4862   -1.9931
            123 C1b C     4.0000    0.8138
            124 C1a C     3.8172    1.1310
            125 N1a N    -0.1241   -1.7828
            126 C1b C     4.1793    0.9207
            127 C2b C     4.3621    0.8138
            128 C2c C     4.5414    0.9172
            129 C1b C     4.7241    0.8138
            130 C1a C     4.5414    1.1276
            131 C1b C     4.9034    0.9172
            132 C2b C     5.0862    0.8103
            133 C2c C     5.2690    0.9138
            134 C1b C     5.4483    0.8103
            135 C1a C     5.2690    1.1241
            136 C1b C     5.6310    0.9138
            137 C2b C     5.8103    0.8069
            138 C2c C     5.9931    0.9103
            139 C1b C     6.1724    0.8069
            140 C1a C     5.9931    1.1207
            141 C1b C     6.3552    0.9103
            142 C2b C     6.5345    0.8034
            143 C2c C     6.7172    0.9103
            144 C1b C     6.9000    0.8034
            145 C1a C     6.7172    1.1207
            146 C1b C     7.0793    0.9103
            147 C2b C     7.2621    0.8069
            148 C2c C     7.4414    0.9138
            149 C1a C     7.4414    1.1241
            150 C1a C     7.6241    0.8103
BOND        151
            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   12   6 1 #Up
            12    7  13 1 #Either
            13    8  14 1
            14    9  15 1
            15    9  16 1
            16   11  17 1
            17   12  18 1
            18   12  19 1
            19   13  20 1
            20   14  21 1
            21   14  22 2
            22   15  23 1
            23   15  24 2
            24   18  25 1
            25   18  26 1 #Down
            26   19  27 1
            27   20  28 1
            28   20  29 1
            29   20  30 2
            30   31  23 1 #Up
            31   25  32 1
            32   25  33 1 #Up
            33   26  34 1
            34   27  35 1 #Up
            35   28  36 1
            36   31  37 1
            37   31  38 1
            38   32  39 1 #Down
            39   34  40 1
            40   34  41 2
            41   35  42 1
            42   36  43 1
            43   36  44 1
            44   36  45 2
            45   37  46 1
            46   37  47 2
            47   43  48 1
            48   49  46 1 #Down
            49   48  50 1
            50   49  51 1
            51   49  52 1
            52   50  53 2
            53   51  54 1
            54   51  55 2
            55   52  56 1
            56   53  57 1
            57   53  58 1
            58   59  54 1 #Up
            59   56  60 1
            60   57  61 1
            61   59  62 1
            62   59  63 1
            63   60  64 1
            64   60  65 2
            65   61  66 1
            66   62  67 1
            67   63  68 1
            68   63  69 2
            69   66  70 2
            70   67  71 1
            71   72  68 1 #Down
            72   70  73 1
            73   70  74 1
            74   71  75 1
            75   72  76 1
            76   72  77 1
            77   73  78 1
            78   75  79 1
            79   76  80 1
            80   76  81 2
            81   78  82 1
            82   79  83 1
            83   84  80 1 #Down
            84   82  85 2
            85   83  86 1
            86   83  87 2
            87   84  88 1
            88   84  89 1
            89   85  90 1
            90   85  91 1
            91   86  92 1
            92   88  93 1
            93   88  94 2
            94   90  95 1
            95   92  96 1
            96   95  97 1
            97   96  98 1
            98   96  99 2
            99   97 100 2
            100  98 101 1
            101 100 102 1
            102 100 103 1
            103 101 104 1
            104 102 105 1
            105 104 106 1
            106 104 107 2
            107 105 108 1
            108 106 109 1
            109 108 110 2
            110 109 111 1
            111 110 112 1
            112 110 113 1
            113 111 114 1
            114 111 115 2
            115 112 116 1
            116 114 117 1
            117 116 118 1
            118 117 119 1
            119 118 120 2
            120 119 121 1
            121 119 122 2
            122 120 123 1
            123 120 124 1
            124 121 125 1
            125 123 126 1
            126 126 127 1
            127 127 128 2
            128 128 129 1
            129 128 130 1
            130 129 131 1
            131 131 132 1
            132 132 133 2
            133 133 134 1
            134 133 135 1
            135 134 136 1
            136 136 137 1
            137 137 138 2
            138 138 139 1
            139 138 140 1
            140 139 141 1
            141 141 142 1
            142 142 143 2
            143 143 144 1
            144 143 145 1
            145 144 146 1
            146 146 147 1
            147 147 148 2
            148 148 149 1
            149 148 150 1
            150   7  10 1
            151  27  32 1


entry: C05892
name: --- - UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysine
formula: C34H55N7O24P2
kcf:
ATOM        67
            1   C1y C     0.4759    1.1000
            2   C1y C     0.4759    0.5552
            3   O2x O     0.0000    1.3724
            4   O2b O     0.9414    1.3724
            5   C1y C     0.0000    0.2793
            6   N1b N     0.9414    0.2793
            7   C1y C    -0.4724    1.1000
            8   P1b P     1.4759    1.3724
            9   C1y C    -0.4724    0.5552
            10  O2a O    -0.0069   -0.2690
            11  C5a C     0.9379   -0.2690
            12  C1b C    -0.9448    1.3724
            13  O2c O     2.0241    1.3724
            14  O1c O     1.4690    1.9207
            15  O3b O     1.4690    0.8276
            16  O1a O    -0.9448    0.2828
            17  C1c C    -0.4793   -0.5379
            18  C1a C     0.4655   -0.5379
            19  O5a O     1.4103   -0.5414
            20  O1a O    -0.9517    1.9172
            21  P1b P     2.5690    1.3724
            22  C5a C    -0.4793   -1.0828
            23  C1a C    -0.9517   -0.2655
            24  O2b O     3.1138    1.3724
            25  O1c O     2.5655    1.9207
            26  O3b O     2.5655    0.8276
            27  N1b N    -0.9552   -1.3552
            28  O5a O    -0.0103   -1.3552
            29  C1b C     3.2586    0.8414
            30  C1c C    -1.4310   -1.0793
            31  C1y C     3.7345    0.5724
            32  C5a C    -1.9000   -1.3517
            33  C1a C    -1.4310   -0.5345
            34  O2x O     4.1724    0.8897
            35  C1y C     3.9034    0.0517
            36  N1b N    -2.3724   -1.0793
            37  O5a O    -1.9069   -1.8966
            38  C1y C     4.6138    0.5724
            39  C1y C     4.4483    0.0517
            40  O1a O     3.6241   -0.4172
            41  C1c C    -2.8483   -1.3483
            42  N4y N     5.1517    0.9414
            43  O1a O     4.7138   -0.4172
            44  C1b C    -3.3207   -1.0759
            45  C6a C    -2.8517   -1.8966
            46  C8y C     5.6241    1.2172
            47  C8x C     4.6793    1.2172
            48  C1b C    -3.7931   -1.3483
            49  O6a O    -3.3241   -2.1655
            50  O6a O    -2.3793   -2.1690
            51  N4x N     5.6241    1.7621
            52  O5x O     6.0966    0.9483
            53  C8x C     4.6793    1.7621
            54  C5a C    -4.2690   -1.0793
            55  C8y C     5.1517    2.0379
            56  N1b N    -4.7414   -1.3517
            57  O5a O    -4.2690   -0.5310
            58  O5x O     5.1552    2.5862
            59  C1c C    -5.2172   -1.6207
            60  C1b C    -5.6862   -1.3414
            61  C6a C    -5.2207   -2.1655
            62  C1b C    -5.5483   -0.8138
            63  O6a O    -4.7517   -2.4448
            64  O6a O    -5.6966   -2.4345
            65  C1b C    -5.9345   -0.4310
            66  C1b C    -5.7931    0.0966
            67  N1a N    -6.1793    0.4793
BOND        69
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Either
            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    6  11 1
            11    7  12 1 #Up
            12    8  13 1
            13    8  14 1
            14    8  15 2
            15    9  16 1 #Down
            16   10  17 1
            17   11  18 1
            18   11  19 2
            19   12  20 1
            20   13  21 1
            21   17  22 1
            22   17  23 1
            23   21  24 1
            24   21  25 1
            25   21  26 2
            26   22  27 1
            27   22  28 2
            28   24  29 1
            29   30  27 1 #Down
            30   31  29 1 #Up
            31   30  32 1
            32   30  33 1
            33   31  34 1
            34   31  35 1
            35   32  36 1
            36   32  37 2
            37   34  38 1
            38   35  39 1
            39   35  40 1 #Down
            40   36  41 1
            41   38  42 1 #Up
            42   39  43 1 #Down
            43   41  44 1
            44   41  45 1
            45   42  46 1
            46   42  47 1
            47   44  48 1
            48   45  49 1
            49   45  50 2
            50   46  51 1
            51   46  52 2
            52   47  53 2
            53   48  54 1
            54   51  55 1
            55   54  56 1
            56   54  57 2
            57   55  58 2
            58   59  56 1 #Down
            59   59  60 1
            60   59  61 1
            61   60  62 1
            62   61  63 1
            63   61  64 2
            64   62  65 1
            65   65  66 1
            66   66  67 1
            67    7   9 1
            68   38  39 1
            69   53  55 1


entry: C05893
formula: C94H156N8O26P2
name:
--- 
- Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L- alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine

kcf:
ATOM        130
            1   C2b C    36.3866   -2.5083
            2   C2c C    37.1011   -2.0958
            3   C1b C    37.8155   -2.5083
            4   C1b C    38.5300   -2.0958
            5   C1a C    37.1011   -1.2708
            6   C2b C    39.2445   -2.5083
            7   C2b C    33.5287   -2.5083
            8   C2c C    34.2432   -2.0958
            9   C1b C    34.9577   -2.5083
            10  C1b C    35.6721   -2.0958
            11  C1a C    34.2432   -1.2708
            12  C2b C    30.6708   -2.5083
            13  C2c C    31.3853   -2.0958
            14  C1b C    32.0998   -2.5083
            15  C1b C    32.8142   -2.0958
            16  C1a C    31.3853   -1.2708
            17  C2b C    27.8140   -2.5083
            18  C2c C    28.5284   -2.0958
            19  C1b C    29.2429   -2.5083
            20  C1b C    29.9574   -2.0958
            21  C1a C    28.5284   -1.2708
            22  C2b C    24.9561   -2.5083
            23  C2c C    25.6706   -2.0958
            24  C1b C    26.3850   -2.5083
            25  C1b C    27.0995   -2.0958
            26  C1a C    25.6706   -1.2708
            27  C2b C    22.0982   -2.5083
            28  C2c C    22.8127   -2.0958
            29  C1b C    23.5271   -2.5083
            30  C1b C    24.2416   -2.0958
            31  C1a C    22.8127   -1.2708
            32  C2b C    19.2403   -2.5083
            33  C2c C    19.9548   -2.0958
            34  C1b C    20.6693   -2.5083
            35  C1b C    21.3837   -2.0958
            36  C1a C    19.9548   -1.2708
            37  C2b C    16.3824   -2.5083
            38  C2c C    17.0969   -2.0958
            39  C1b C    17.8114   -2.5083
            40  C1b C    18.5258   -2.0958
            41  C1a C    17.0969   -1.2708
            42  C2b C    13.5246   -2.5083
            43  C2c C    14.2390   -2.0958
            44  C1b C    14.9535   -2.5083
            45  C1b C    15.6680   -2.0958
            46  C1a C    14.2390   -1.2708
            47  C2b C    10.6667   -2.5083
            48  C1b C     9.9522   -2.0958
            49  O2b O     9.2294   -2.6250
            50  C2c C    11.3811   -2.0958
            51  C1b C    12.0956   -2.5083
            52  C1b C    12.8101   -2.0958
            53  C1a C    11.3811   -1.2708
            54  C2c C    39.9590   -2.0958
            55  C1a C    40.6734   -2.5083
            56  C1a C    39.9590   -1.2708
            57  C1y C     7.8483   -7.4168
            58  C1y C     7.1629   -7.0053
            59  C1y C     8.5447   -7.0198
            60  O2a O     7.8483   -9.4542
            61  C1y C     7.1629   -6.2163
            62  O2a O     5.8995   -7.1311
            63  C1y C     8.5447   -6.2163
            64  N1b N     9.2301   -7.4168
            65  C1c C     7.1629   -9.8318
            66  O2x O     7.8594   -5.8130
            67  C1b C     6.4631   -5.8130
            68  C1y C     4.8296   -7.7978
            69  O2b O     9.2301   -5.8130
            70  C5a C     9.2149   -8.2204
            71  C5a C     7.1629  -10.6319
            72  C1a C     6.4631   -9.4542
            73  O1a O     6.4631   -5.0164
            74  C1y C     4.8296   -8.5980
            75  O2x O     4.1291   -7.3982
            76  P1b P     9.2301   -5.0164
            77  C1a C     8.5150   -8.5870
            78  O5a O     9.9009   -8.6167
            79  N1b N     6.4631  -11.0281
            80  O5a O     7.8331  -11.0469
            81  C1y C     4.1145   -8.9984
            82  N1b N     5.4963   -8.9984
            83  C1y C     3.4437   -7.7833
            84  O2c O     9.2301   -4.2163
            85  O1c O     8.4223   -5.0198
            86  O3b O    10.0336   -5.0164
            87  C1c C     5.7778  -11.4286
            88  C1y C     3.4437   -8.5870
            89  O1a O     4.1145   -9.7875
            90  C5a C     6.1698   -8.5870
            91  C1b C     2.7473   -7.3982
            92  P1b P     9.2301   -3.4161
            93  C5a C     5.0993  -10.9984
            94  C1a C     5.7701  -12.2288
            95  O1a O     2.7473   -8.9839
            96  C1a C     6.8739   -8.9839
            97  O5a O     6.1698   -7.7833
            98  O1a O     2.7473   -6.5980
            99  O1c O     8.4334   -3.4272
            100 O3b O    10.0336   -3.4161
            101 N1b N     4.3995  -11.3988
            102 O5a O     5.1103  -10.2059
            103 C1c C     3.6955  -10.9874
            104 C1b C     2.9990  -11.3913
            105 C6a C     3.4845  -10.2135
            106 C1b C     2.3026  -10.9874
            107 O6a O     2.6878  -10.3172
            108 O6a O     3.4769   -9.4057
            109 C5a C     1.6103  -11.3913
            110 N1b N     0.9098  -10.9874
            111 O5a O     1.6103  -12.1990
            112 C1c C     0.2058  -11.3878
            113 C5a C    -0.4830  -10.9763
            114 C1b C     0.2024  -12.1914
            115 N1b N    -1.1794  -11.3767
            116 O5a O    -0.4795  -10.1727
            117 C1b C    -0.4941  -12.5918
            118 C1c C    -1.8834  -11.7654
            119 C1b C    -0.5017  -13.3919
            120 C5a C    -2.5722  -11.3581
            121 C1a C    -1.8869  -12.5732
            122 C1b C    -1.2015  -13.7883
            123 N1b N    -3.2737  -11.7543
            124 O5a O    -2.5647  -10.5544
            125 N1a N    -1.2092  -14.5884
            126 C1c C    -3.9648  -12.1471
            127 C6a C    -4.6600  -11.7432
            128 C1a C    -3.9738  -12.9549
            129 O6a O    -5.3643  -12.1361
            130 O6a O    -4.6510  -10.9355
BOND        131
            1    37  38 2
            2    19  20 1
            3    38  39 1
            4     8  11 1
            5    39  40 1
            6    18  21 1
            7    38  41 1
            8    40  32 1
            9    20  12 1
            10   10   1 1
            11   42  43 2
            12    4   6 1
            13   43  44 1
            14   22  23 2
            15   44  45 1
            16    1   2 2
            17   43  46 1
            18   45  37 1
            19   23  24 1
            20   12  13 2
            21   47  48 1
            22   24  25 1
            23   48  49 1
            24    3   4 1
            25   47  50 2
            26   23  26 1
            27   50  51 1
            28   25  17 1
            29   51  52 1
            30   13  14 1
            31   50  53 1
            32   52  42 1
            33    7   8 2
            34    6  54 2
            35   27  28 2
            36   54  55 1
            37   14  15 1
            38   54  56 1
            39   28  29 1
            40   29  30 1
            41   13  16 1
            42   28  31 1
            43   30  22 1
            44   15   7 1
            45    8   9 1
            46   32  33 2
            47    2   5 1
            48   33  34 1
            49   17  18 2
            50   34  35 1
            51    9  10 1
            52   33  36 1
            53   35  27 1
            54   18  19 1
            55    2   3 1
            56   57  58 1
            57   57  59 1
            58   57  60 1 #Up
            59   58  61 1
            60   58  62 1 #Down
            61   59  63 1
            62   59  64 1 #Down
            63   60  65 1
            64   61  66 1
            65   61  67 1 #Up
            66   68  62 1 #Up
            67   63  69 1 #Either
            68   64  70 1
            69   65  71 1
            70   65  72 1
            71   67  73 1
            72   68  74 1
            73   68  75 1
            74   69  76 1
            75   70  77 1
            76   70  78 2
            77   71  79 1
            78   71  80 2
            79   74  81 1
            80   74  82 1 #Down
            81   75  83 1
            82   76  84 1
            83   76  85 1
            84   76  86 2
            85   87  79 1 #Up
            86   81  88 1
            87   81  89 1 #Up
            88   82  90 1
            89   83  91 1 #Up
            90   84  92 1
            91   87  93 1
            92   87  94 1
            93   88  95 1 #Down
            94   90  96 1
            95   90  97 2
            96   91  98 1
            97   92  49 1
            98   92  99 1
            99   92 100 2
            100  93 101 1
            101  93 102 2
            102 101 103 1
            103 103 104 1
            104 103 105 1
            105 104 106 1
            106 105 107 1
            107 105 108 2
            108 106 109 1
            109 109 110 1
            110 109 111 2
            111 112 110 1 #Up
            112 112 113 1
            113 112 114 1
            114 113 115 1
            115 113 116 2
            116 114 117 1
            117 118 115 1 #Down
            118 117 119 1
            119 118 120 1
            120 118 121 1
            121 119 122 1
            122 120 123 1
            123 120 124 2
            124 122 125 1
            125 126 123 1 #Down
            126 126 127 1
            127 126 128 1
            128 127 129 1
            129 127 130 2
            130  63  66 1
            131  83  88 1


entry: C05894
formula: C94H157N9O25P2
name:
--- 
- Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L- alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine

kcf:
ATOM        130
            1   C2b C    36.8408   -2.5042
            2   C2c C    37.5552   -2.0917
            3   C1b C    38.2697   -2.5042
            4   C1b C    38.9842   -2.0917
            5   C1a C    37.5552   -1.2667
            6   C2b C    39.6986   -2.5042
            7   C2b C    33.9829   -2.5042
            8   C2c C    34.6974   -2.0917
            9   C1b C    35.4118   -2.5042
            10  C1b C    36.1263   -2.0917
            11  C1a C    34.6974   -1.2667
            12  C2b C    31.1250   -2.5042
            13  C2c C    31.8395   -2.0917
            14  C1b C    32.5539   -2.5042
            15  C1b C    33.2684   -2.0917
            16  C1a C    31.8395   -1.2667
            17  C2b C    28.2681   -2.5042
            18  C2c C    28.9826   -2.0917
            19  C1b C    29.6971   -2.5042
            20  C1b C    30.4115   -2.0917
            21  C1a C    28.9826   -1.2667
            22  C2b C    25.4103   -2.5042
            23  C2c C    26.1247   -2.0917
            24  C1b C    26.8392   -2.5042
            25  C1b C    27.5537   -2.0917
            26  C1a C    26.1247   -1.2667
            27  C2b C    22.5524   -2.5042
            28  C2c C    23.2668   -2.0917
            29  C1b C    23.9813   -2.5042
            30  C1b C    24.6958   -2.0917
            31  C1a C    23.2668   -1.2667
            32  C2b C    19.6945   -2.5042
            33  C2c C    20.4090   -2.0917
            34  C1b C    21.1234   -2.5042
            35  C1b C    21.8379   -2.0917
            36  C1a C    20.4090   -1.2667
            37  C2b C    16.8366   -2.5042
            38  C2c C    17.5511   -2.0917
            39  C1b C    18.2655   -2.5042
            40  C1b C    18.9800   -2.0917
            41  C1a C    17.5511   -1.2667
            42  C2b C    13.9787   -2.5042
            43  C2c C    14.6932   -2.0917
            44  C1b C    15.4077   -2.5042
            45  C1b C    16.1221   -2.0917
            46  C1a C    14.6932   -1.2667
            47  C2b C    11.1208   -2.5042
            48  C1b C    10.4064   -2.0917
            49  O2b O     9.6419   -2.6458
            50  C2c C    11.8353   -2.0917
            51  C1b C    12.5498   -2.5042
            52  C1b C    13.2642   -2.0917
            53  C1a C    11.8353   -1.2667
            54  C2c C    40.4131   -2.0917
            55  C1a C    41.1276   -2.5042
            56  C1a C    40.4131   -1.2667
            57  C1y C     8.2775   -7.5460
            58  C1y C     7.5921   -7.1345
            59  C1y C     8.9780   -7.1490
            60  O2a O     8.2775   -9.5959
            61  C1y C     7.5921   -6.3413
            62  O2a O     6.3203   -7.2603
            63  C1y C     8.9780   -6.3413
            64  N1b N     9.6676   -7.5460
            65  C1c C     7.5921   -9.9735
            66  O2x O     8.2961   -5.9339
            67  C1b C     6.8874   -5.9339
            68  C1y C     5.2421   -7.9312
            69  O2b O     9.6676   -5.9339
            70  C5a C     9.6565   -8.3538
            71  C5a C     7.5921  -10.7778
            72  C1a C     6.8874   -9.5959
            73  O1a O     6.8874   -5.1331
            74  C1y C     5.2421   -8.7356
            75  O2x O     4.5374   -7.5274
            76  P1b P     9.6676   -5.1331
            77  C1a C     8.9483   -8.7245
            78  O5a O    10.3460   -8.7542
            79  N1b N     6.8874  -11.1782
            80  O5a O     8.2664  -11.1969
            81  C1y C     4.5305   -9.1360
            82  N1b N     5.9129   -9.1360
            83  C1y C     3.8520   -7.9167
            84  O2c O     9.6676   -4.3288
            85  O1c O     8.8556   -5.1365
            86  O3b O    10.4794   -5.1331
            87  C1c C     6.2020  -11.5787
            88  C1y C     3.8520   -8.7245
            89  O1a O     4.5305   -9.9292
            90  C5a C     6.5983   -8.7245
            91  C1b C     3.1514   -7.5274
            92  P1b P     9.6676   -3.5245
            93  C5a C     5.5159  -11.1485
            94  C1a C     6.1867  -12.3830
            95  O1a O     3.1514   -9.1214
            96  C1a C     7.2988   -9.1214
            97  O5a O     6.5983   -7.9167
            98  O1a O     3.1514   -6.7231
            99  O1c O     8.8742   -3.5356
            100 O3b O    10.4794   -3.5245
            101 N1b N     4.8120  -11.5489
            102 O5a O     5.5346  -10.3517
            103 C1c C     4.1038  -11.1374
            104 C1b C     3.4073  -11.5413
            105 C5a C     3.8928  -10.3594
            106 C1b C     2.7102  -11.1374
            107 N1a N     3.0961  -10.4631
            108 O5a O     3.8928   -9.5474
            109 C5a C     2.0061  -11.5413
            110 N1b N     1.3056  -11.1374
            111 O5a O     2.0061  -12.3532
            112 C1c C     0.6051  -11.5378
            113 C5a C    -0.0914  -11.1263
            114 C1b C     0.5940  -12.3456
            115 N1b N    -0.7961  -11.5267
            116 O5a O    -0.0879  -10.3185
            117 C1b C    -0.1066  -12.7502
            118 C1c C    -1.5001  -11.9196
            119 C1b C    -0.1100  -13.5545
            120 C5a C    -2.1931  -11.5081
            121 C1a C    -1.5036  -12.7315
            122 C1b C    -0.8182  -13.9508
            123 N1b N    -2.8945  -11.9085
            124 O5a O    -2.1897  -10.7003
            125 N1a N    -0.8259  -14.7551
            126 C1c C    -3.5940  -12.3013
            127 C6a C    -4.2934  -11.8974
            128 C1a C    -3.6030  -13.1133
            129 O6a O    -4.9928  -12.2903
            130 O6a O    -4.2753  -11.0856
BOND        131
            1    37  38 2
            2    19  20 1
            3    38  39 1
            4     8  11 1
            5    39  40 1
            6    18  21 1
            7    38  41 1
            8    40  32 1
            9    20  12 1
            10   10   1 1
            11   42  43 2
            12    4   6 1
            13   43  44 1
            14   22  23 2
            15   44  45 1
            16    1   2 2
            17   43  46 1
            18   45  37 1
            19   23  24 1
            20   12  13 2
            21   47  48 1
            22   24  25 1
            23   48  49 1
            24    3   4 1
            25   47  50 2
            26   23  26 1
            27   50  51 1
            28   25  17 1
            29   51  52 1
            30   13  14 1
            31   50  53 1
            32   52  42 1
            33    7   8 2
            34    6  54 2
            35   27  28 2
            36   54  55 1
            37   14  15 1
            38   54  56 1
            39   28  29 1
            40   29  30 1
            41   13  16 1
            42   28  31 1
            43   30  22 1
            44   15   7 1
            45    8   9 1
            46   32  33 2
            47    2   5 1
            48   33  34 1
            49   17  18 2
            50   34  35 1
            51    9  10 1
            52   33  36 1
            53   35  27 1
            54   18  19 1
            55    2   3 1
            56  109 111 2
            57  112 110 1 #Up
            58  112 113 1
            59  112 114 1
            60  113 115 1
            61  113 116 2
            62  114 117 1
            63  118 115 1 #Down
            64  117 119 1
            65  118 120 1
            66  118 121 1
            67  119 122 1
            68  120 123 1
            69  120 124 2
            70  122 125 1
            71  126 123 1 #Down
            72  126 127 1
            73  126 128 1
            74  127 129 1
            75  127 130 2
            76   63  66 1
            77   83  88 1
            78   57  58 1
            79   57  59 1
            80   57  60 1 #Up
            81   58  61 1
            82   58  62 1 #Down
            83   59  63 1
            84   59  64 1 #Down
            85   60  65 1
            86   61  66 1
            87   61  67 1 #Up
            88   68  62 1 #Up
            89   63  69 1 #Either
            90   64  70 1
            91   65  71 1
            92   65  72 1
            93   67  73 1
            94   68  74 1
            95   68  75 1
            96   69  76 1
            97   70  77 1
            98   70  78 2
            99   71  79 1
            100  71  80 2
            101  74  81 1
            102  74  82 1 #Down
            103  75  83 1
            104  76  84 1
            105  76  85 1
            106  76  86 2
            107  87  79 1 #Up
            108  81  88 1
            109  81  89 1 #Up
            110  82  90 1
            111  83  91 1 #Up
            112  84  92 1
            113  87  93 1
            114  87  94 1
            115  88  95 1 #Down
            116  90  96 1
            117  90  97 2
            118  91  98 1
            119  92  49 1
            120  92  99 1
            121  92 100 2
            122  93 101 1
            123  93 102 2
            124 101 103 1
            125 103 104 1
            126 103 105 1
            127 104 106 1
            128 105 107 1
            129 105 108 2
            130 106 109 1
            131 109 110 1


entry: C05895
formula: C104H172N14O30P2
name:
--- 
- Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L- alanyl-D-isoglutaminyl-L-lysyl-(glycyl)5-D-alanyl-D-alanine

kcf:
ATOM        150
            1   C1y C    -1.0379   -0.0655
            2   C1y C    -1.2276    0.0448
            3   C1y C    -0.8483    0.0414
            4   O2a O    -1.0379   -0.6241
            5   C1y C    -1.2276    0.2655
            6   O2a O    -1.5724    0.0138
            7   C1y C    -0.8448    0.2621
            8   N1b N    -0.6586   -0.0655
            9   C1c C    -1.2276   -0.7310
            10  O2x O    -1.0345    0.3724
            11  C1b C    -1.4172    0.3724
            12  C1y C    -1.8690   -0.1724
            13  O2b O    -0.6586    0.3724
            14  C5a C    -0.6621   -0.2828
            15  C5a C    -1.2276   -0.9517
            16  C1a C    -1.4172   -0.6207
            17  O1a O    -1.4172    0.5931
            18  C1y C    -1.8690   -0.3897
            19  O2x O    -2.0586   -0.0621
            20  P1b P    -0.6586    0.5931
            21  C1a C    -0.8552   -0.3897
            22  O5a O    -0.4759   -0.3966
            23  N1b N    -1.4172   -1.0586
            24  O5a O    -1.0414   -1.0586
            25  C1y C    -2.0586   -0.5000
            26  N1b N    -1.6828   -0.5000
            27  C1y C    -2.2483   -0.1690
            28  O2c O    -0.6586    0.8103
            29  O1c O    -0.8759    0.5931
            30  O3b O    -0.4379    0.5931
            31  C1c C    -1.6069   -1.1655
            32  C1y C    -2.2483   -0.3897
            33  O1a O    -2.0621   -0.7172
            34  C5a C    -1.4931   -0.3862
            35  C1b C    -2.4379   -0.0586
            36  P1b P    -0.6586    1.0310
            37  C5a C    -1.7931   -1.0517
            38  C1a C    -1.6103   -1.3862
            39  O1a O    -2.4379   -0.4966
            40  C1a C    -1.3069   -0.4966
            41  O5a O    -1.4966   -0.1655
            42  O1a O    -2.4379    0.1586
            43  O2b O    -0.6586    1.2483
            44  O1c O    -0.8759    1.0310
            45  O3b O    -0.4379    1.0310
            46  N1b N    -1.9862   -1.1586
            47  O5a O    -1.7897   -0.8345
            48  C1b C    -0.4690    1.3621
            49  C5a C    -2.1724   -1.2862
            50  C2b C    -0.2793    1.2552
            51  C1b C    -2.3621   -1.1828
            52  O5a O    -2.1724   -1.5069
            53  C2c C    -0.0931    1.3655
            54  C1c C    -2.5483   -1.2966
            55  C1b C     0.1000    1.2586
            56  C1a C    -0.0931    1.5828
            57  C1b C    -2.7414   -1.1897
            58  N1a N    -2.5517   -1.5138
            59  C1b C     0.2862    1.3690
            60  C5a C    -2.7414   -0.9724
            61  C2b C     0.4759    1.2621
            62  N1b N    -2.9241   -0.8724
            63  O5a O    -2.5552   -0.8621
            64  C2c C     0.6621    1.3724
            65  C1c C    -3.1172   -0.9759
            66  C1b C     0.8517    1.2655
            67  C1a C     0.6586    1.5897
            68  C5a C    -3.3034   -0.8621
            69  C1b C    -3.1241   -1.1966
            70  C1b C     1.0414    1.3759
            71  N1b N    -3.4966   -0.9655
            72  O5a O    -3.3000   -0.6448
            73  C1b C    -3.3138   -1.3000
            74  C2b C     1.2310    1.2690
            75  C1c C    -3.6897   -1.0724
            76  C1b C    -3.3207   -1.5172
            77  C2c C     1.4172    1.3793
            78  C5a C    -3.8759   -0.9586
            79  C1a C    -3.6966   -1.2897
            80  C1b C    -3.5138   -1.6207
            81  C1b C     1.6069    1.2724
            82  C1a C     1.4138    1.6000
            83  N1b N    -4.0690   -1.0621
            84  O5a O    -3.8724   -0.7379
            85  N1b N    -3.5207   -1.8379
            86  C1b C     1.7931    1.3828
            87  C1c C    -4.2621   -1.1655
            88  C5a C    -3.3345   -1.9448
            89  C2b C     1.9862    1.2759
            90  C6a C    -4.4414   -1.0276
            91  C1a C    -4.2655   -1.3828
            92  C1b C    -3.1448   -1.8345
            93  O5a O    -3.3345   -2.1621
            94  C2c C     2.1724    1.3897
            95  O6a O    -4.6310   -1.1310
            96  O6a O    -4.4379   -0.8069
            97  N1b N    -2.9552   -1.9448
            98  C1b C     2.3621    1.2828
            99  C1a C     2.1690    1.6069
            100 C5a C    -2.7690   -1.8345
            101 C1b C     2.5483    1.3931
            102 C1b C    -2.5793   -1.9414
            103 O5a O    -2.7690   -1.6138
            104 C2b C     2.7379    1.2862
            105 N1b N    -2.3897   -1.8310
            106 C2c C     2.9276    1.3966
            107 C5a C    -2.2034   -1.9414
            108 C1b C     3.1172    1.2897
            109 C1a C     2.9241    1.6138
            110 C1b C    -2.0138   -1.8310
            111 O5a O    -2.2034   -2.1586
            112 C1b C     3.3034    1.4000
            113 N1b N    -1.8241   -1.9414
            114 C2b C     3.4931    1.2931
            115 C5a C    -1.6345   -1.8310
            116 C2c C     3.6793    1.4034
            117 C1b C    -1.4483   -1.9379
            118 O5a O    -1.6379   -1.6103
            119 C1b C     3.8724    1.2966
            120 C1a C     3.6793    1.6207
            121 N1b N    -1.2586   -1.8276
            122 C1b C     4.0586    1.4069
            123 C5a C    -1.0690   -1.9379
            124 C2b C     4.2483    1.3000
            125 C1b C    -0.8828   -1.8276
            126 O5a O    -1.0724   -2.1552
            127 C2c C     4.4345    1.4103
            128 N1a N    -0.6931   -1.9379
            129 C1b C     4.6241    1.3035
            130 C1a C     4.4310    1.6276
            131 C1b C     4.8138    1.4138
            132 C2b C     5.0034    1.3069
            133 C2c C     5.1897    1.4207
            134 C1b C     5.3793    1.3138
            135 C1a C     5.1862    1.6379
            136 C1b C     5.5655    1.4241
            137 C2b C     5.7586    1.3172
            138 C2c C     5.9448    1.4276
            139 C1b C     6.1345    1.3207
            140 C1a C     5.9414    1.6448
            141 C1b C     6.3207    1.4310
            142 C2b C     6.5103    1.3241
            143 C2c C     6.7000    1.4345
            144 C1b C     6.8897    1.3276
            145 C1a C     6.6966    1.6517
            146 C1b C     7.0759    1.4414
            147 C2b C     7.2655    1.3379
            148 C2c C     7.4517    1.4483
            149 C1a C     7.4517    1.6690
            150 C1a C     7.6448    1.3448
BOND        151
            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   12   6 1 #Up
            12    7  13 1 #Either
            13    8  14 1
            14    9  15 1
            15    9  16 1
            16   11  17 1
            17   12  18 1
            18   12  19 1
            19   13  20 1
            20   14  21 1
            21   14  22 2
            22   15  23 1
            23   15  24 2
            24   18  25 1
            25   18  26 1 #Down
            26   19  27 1
            27   20  28 1
            28   20  29 1
            29   20  30 2
            30   31  23 1 #Up
            31   25  32 1
            32   25  33 1 #Up
            33   26  34 1
            34   27  35 1 #Up
            35   28  36 1
            36   31  37 1
            37   31  38 1
            38   32  39 1 #Down
            39   34  40 1
            40   34  41 2
            41   35  42 1
            42   36  43 1
            43   36  44 1
            44   36  45 2
            45   37  46 1
            46   37  47 2
            47   43  48 1
            48   46  49 1
            49   48  50 1
            50   49  51 1
            51   49  52 2
            52   50  53 2
            53   51  54 1
            54   53  55 1
            55   53  56 1
            56   54  57 1
            57   54  58 1 #Up
            58   55  59 1
            59   57  60 1
            60   59  61 1
            61   60  62 1
            62   60  63 2
            63   61  64 2
            64   65  62 1 #Up
            65   64  66 1
            66   64  67 1
            67   65  68 1
            68   65  69 1
            69   66  70 1
            70   68  71 1
            71   68  72 2
            72   69  73 1
            73   70  74 1
            74   75  71 1 #Down
            75   73  76 1
            76   74  77 2
            77   75  78 1
            78   75  79 1
            79   76  80 1
            80   77  81 1
            81   77  82 1
            82   78  83 1
            83   78  84 2
            84   80  85 1
            85   81  86 1
            86   87  83 1 #Down
            87   85  88 1
            88   86  89 1
            89   87  90 1
            90   87  91 1
            91   88  92 1
            92   88  93 2
            93   89  94 2
            94   90  95 1
            95   90  96 2
            96   92  97 1
            97   94  98 1
            98   94  99 1
            99   97 100 1
            100  98 101 1
            101 100 102 1
            102 100 103 2
            103 101 104 1
            104 102 105 1
            105 104 106 2
            106 105 107 1
            107 106 108 1
            108 106 109 1
            109 107 110 1
            110 107 111 2
            111 108 112 1
            112 110 113 1
            113 112 114 1
            114 113 115 1
            115 114 116 2
            116 115 117 1
            117 115 118 2
            118 116 119 1
            119 116 120 1
            120 117 121 1
            121 119 122 1
            122 121 123 1
            123 122 124 1
            124 123 125 1
            125 123 126 2
            126 124 127 2
            127 125 128 1
            128 127 129 1
            129 127 130 1
            130 129 131 1
            131 131 132 1
            132 132 133 2
            133 133 134 1
            134 133 135 1
            135 134 136 1
            136 136 137 1
            137 137 138 2
            138 138 139 1
            139 138 140 1
            140 139 141 1
            141 141 142 1
            142 142 143 2
            143 143 144 1
            144 143 145 1
            145 144 146 1
            146 146 147 1
            147 147 148 2
            148 148 149 1
            149 148 150 1
            150   7  10 1
            151  27  32 1


entry: C05897
formula: C87H143N7O23P2
name:
--- 
- Undecaprenyl-diphospho-N-acetylmuramoyl-L-alanyl-D-glutamyl-meso- 2,6-diaminopimeloyl-D-alanyl-D-alanine

kcf:
ATOM        119
            1   C2b C    38.9047   -6.1309
            2   C2c C    39.6192   -5.7184
            3   C1b C    40.3337   -6.1309
            4   C1b C    41.0482   -5.7184
            5   C1a C    39.6192   -4.8934
            6   C2b C    41.7626   -6.1309
            7   C2b C    36.0469   -6.1309
            8   C2c C    36.7613   -5.7184
            9   C1b C    37.4758   -6.1309
            10  C1b C    38.1903   -5.7184
            11  C1a C    36.7613   -4.8934
            12  C2b C    33.1890   -6.1309
            13  C2c C    33.9034   -5.7184
            14  C1b C    34.6179   -6.1309
            15  C1b C    35.3324   -5.7184
            16  C1a C    33.9034   -4.8934
            17  C2b C    30.3321   -6.1309
            18  C2c C    31.0466   -5.7184
            19  C1b C    31.7611   -6.1309
            20  C1b C    32.4755   -5.7184
            21  C1a C    31.0466   -4.8934
            22  C2b C    27.4742   -6.1309
            23  C2c C    28.1887   -5.7184
            24  C1b C    28.9032   -6.1309
            25  C1b C    29.6176   -5.7184
            26  C1a C    28.1887   -4.8934
            27  C2b C    24.6163   -6.1309
            28  C2c C    25.3308   -5.7184
            29  C1b C    26.0453   -6.1309
            30  C1b C    26.7598   -5.7184
            31  C1a C    25.3308   -4.8934
            32  C2b C    21.7585   -6.1309
            33  C2c C    22.4729   -5.7184
            34  C1b C    23.1874   -6.1309
            35  C1b C    23.9019   -5.7184
            36  C1a C    22.4729   -4.8934
            37  C2b C    18.9006   -6.1309
            38  C2c C    19.6150   -5.7184
            39  C1b C    20.3295   -6.1309
            40  C1b C    21.0440   -5.7184
            41  C1a C    19.6150   -4.8934
            42  C2b C    16.0427   -6.1309
            43  C2c C    16.7572   -5.7184
            44  C1b C    17.4716   -6.1309
            45  C1b C    18.1861   -5.7184
            46  C1a C    16.7572   -4.8934
            47  C2b C    13.1848   -6.1309
            48  C1b C    12.4703   -5.7184
            49  O2b O    11.7975   -6.1350
            50  C2c C    13.8993   -5.7184
            51  C1b C    14.6138   -6.1309
            52  C1b C    15.3282   -5.7184
            53  C1a C    13.8993   -4.8934
            54  C2c C    42.4771   -5.7184
            55  C1a C    43.1916   -6.1309
            56  C1a C    42.4771   -4.8934
            57  C1y C     7.7109   -7.3777
            58  C1y C     6.9637   -7.7908
            59  C1y C     7.7109   -6.5363
            60  N1b N     8.4250   -7.7908
            61  C1y C     6.2538   -7.3777
            62  O2a O     6.9637   -8.6211
            63  O2x O     6.9823   -6.1233
            64  O2b O     8.4250   -6.1233
            65  C5a C     8.4098   -8.6211
            66  C1y C     6.2538   -6.5363
            67  O1a O     5.5328   -7.7908
            68  C1c C     6.2427   -9.0266
            69  P1b P     9.2512   -6.1233
            70  C1a C     7.6811   -9.0266
            71  O5a O     9.1307   -9.0605
            72  C1b C     5.5328   -6.1233
            73  C5a C     6.2427   -9.8527
            74  C1a C     5.5217   -8.6211
            75  O2c O    10.0884   -6.1309
            76  O1c O     9.2512   -5.2819
            77  O3b O     9.2512   -6.9495
            78  O1a O     4.8228   -6.5253
            79  N1b N     5.5217  -10.2658
            80  O5a O     6.9526  -10.2887
            81  P1b P    10.9145   -6.1309
            82  C1c C     4.7931  -10.6941
            83  O1c O    10.9145   -5.3047
            84  O3b O    10.9145   -6.9723
            85  C5a C     4.0790  -10.2547
            86  C1a C     4.7931  -11.5203
            87  N1b N     3.3581  -10.6449
            88  O5a O     4.1171   -9.4245
            89  C1c C     2.6447  -11.0581
            90  C5a C     1.9237  -10.6449
            91  C1b C     2.6336  -11.8995
            92  N1b N     1.1909  -11.0581
            93  O5a O     1.9051   -9.8189
            94  C1b C     3.3546  -12.3167
            95  C1c C     0.4624  -11.4677
            96  C6a C     4.0680  -11.9147
            97  C5a C    -0.2586  -11.0393
            98  C1b C     0.4624  -12.3091
            99  O6a O     4.0680  -11.0733
            100 O6a O     4.7779  -12.3277
            101 N1b N    -0.9796  -11.4677
            102 O5a O    -0.2586  -10.2133
            103 C1b C     1.1764  -12.7297
            104 C1c C    -1.7082  -11.8807
            105 C1b C     1.1764  -13.5711
            106 C5a C    -2.4181  -11.4525
            107 C1a C    -1.7082  -12.7069
            108 C1c C     1.8898  -13.9766
            109 N1b N    -3.1318  -11.8655
            110 O5a O    -2.4181  -10.6263
            111 C6a C     1.8898  -14.8027
            112 N1a N     2.6184  -13.5711
            113 C1c C    -3.8475  -12.2939
            114 O6a O     2.5956  -15.2158
            115 O6a O     1.1764  -15.2158
            116 C6a C    -4.5501  -11.7721
            117 C1a C    -3.8706  -13.1199
            118 O6a O    -5.2652  -12.1852
            119 O6a O    -4.5501  -10.9460
BOND        119
            1     8   9 1
            2    32  33 2
            3     2   5 1
            4    33  34 1
            5    17  18 2
            6    34  35 1
            7     9  10 1
            8    33  36 1
            9    35  27 1
            10   18  19 1
            11    2   3 1
            12   37  38 2
            13   19  20 1
            14   38  39 1
            15    8  11 1
            16   39  40 1
            17   18  21 1
            18   38  41 1
            19   40  32 1
            20   20  12 1
            21   10   1 1
            22   42  43 2
            23    4   6 1
            24   43  44 1
            25   22  23 2
            26   44  45 1
            27    1   2 2
            28   43  46 1
            29   45  37 1
            30   23  24 1
            31   12  13 2
            32   47  48 1
            33   24  25 1
            34   48  49 1
            35    3   4 1
            36   47  50 2
            37   23  26 1
            38   50  51 1
            39   25  17 1
            40   51  52 1
            41   13  14 1
            42   50  53 1
            43   52  42 1
            44    7   8 2
            45    6  54 2
            46   27  28 2
            47   54  55 1
            48   14  15 1
            49   54  56 1
            50   28  29 1
            51   29  30 1
            52   13  16 1
            53   28  31 1
            54   30  22 1
            55   15   7 1
            56   57  58 1
            57   57  59 1
            58   57  60 1 #Down
            59   58  61 1
            60   58  62 1 #Up
            61   59  63 1
            62   59  64 1 #Either
            63   60  65 1
            64   61  66 1
            65   61  67 1 #Down
            66   62  68 1
            67   64  69 1
            68   65  70 1
            69   65  71 2
            70   66  72 1 #Up
            71   68  73 1
            72   68  74 1
            73   69  75 1
            74   69  76 1
            75   69  77 2
            76   72  78 1
            77   73  79 1
            78   73  80 2
            79   75  81 1
            80   82  79 1 #Up
            81   81  49 1
            82   81  83 1
            83   81  84 2
            84   82  85 1
            85   82  86 1
            86   85  87 1
            87   85  88 2
            88   89  87 1 #Down
            89   89  90 1
            90   89  91 1
            91   90  92 1
            92   90  93 2
            93   91  94 1
            94   95  92 1 #Down
            95   94  96 1
            96   95  97 1
            97   95  98 1
            98   96  99 1
            99   96 100 2
            100  97 101 1
            101  97 102 2
            102  98 103 1
            103 104 101 1 #Down
            104 103 105 1
            105 104 106 1
            106 104 107 1
            107 105 108 1
            108 106 109 1
            109 106 110 2
            110 108 111 1
            111 108 112 1 #Down
            112 113 109 1 #Down
            113 111 114 1
            114 111 115 2
            115 113 116 1
            116 113 117 1
            117 116 118 1
            118 116 119 2
            119  63  66 1


entry: C05898
formula: C95H156N8O28P2
name:
--- 
- Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L- alanyl-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine

kcf:
ATOM        133
            1   C1y C    -1.7172    0.1793
            2   C1y C    -1.9000    0.2862
            3   C1y C    -1.5345    0.2828
            4   O2a O    -1.7172   -0.3552
            5   C1y C    -1.9000    0.4966
            6   O2a O    -2.2310    0.2552
            7   C1y C    -1.5345    0.4931
            8   N1b N    -1.3552    0.1793
            9   C1c C    -1.9000   -0.4621
            10  O2x O    -1.7172    0.6000
            11  C1b C    -2.0828    0.6000
            12  C1y C    -2.5172    0.0759
            13  O2b O    -1.3552    0.6000
            14  C5a C    -1.3586   -0.0310
            15  C5a C    -1.9000   -0.6724
            16  C1a C    -2.0828   -0.3552
            17  O1a O    -2.0828    0.8103
            18  C1y C    -2.5172   -0.1345
            19  O2x O    -2.6966    0.1828
            20  P1b P    -1.1448    0.6000
            21  C1a C    -1.5414   -0.1310
            22  O5a O    -1.1759   -0.1379
            23  N1b N    -2.0828   -0.7759
            24  O5a O    -1.7207   -0.7759
            25  C1y C    -2.7000   -0.2379
            26  N1b N    -2.3379   -0.2379
            27  C1y C    -2.8828    0.0793
            28  O2c O    -0.9345    0.6000
            29  O1c O    -1.1448    0.8103
            30  O3b O    -1.1448    0.3897
            31  C1c C    -2.2655   -0.8793
            32  C1y C    -2.8828   -0.1310
            33  O1a O    -2.7034   -0.4483
            34  C5a C    -2.1586   -0.1276
            35  C1b C    -3.0621    0.1862
            36  P1b P    -0.7241    0.5966
            37  C5a C    -2.4448   -0.7690
            38  C1a C    -2.2655   -1.0897
            39  O1a O    -3.0655   -0.2345
            40  C1a C    -1.9759   -0.2345
            41  O5a O    -2.1586    0.0828
            42  O1a O    -3.0655    0.3966
            43  O2b O    -0.5103    0.5966
            44  O1c O    -0.7241    0.8069
            45  O3b O    -0.7241    0.3862
            46  N1b N    -2.6310   -0.8690
            47  O5a O    -2.4379   -0.5586
            48  C1b C    -0.3276    0.7000
            49  C1c C    -2.8138   -0.9724
            50  C2b C    -0.1483    0.5966
            51  C5a C    -2.9931   -0.8690
            52  C1b C    -2.8138   -1.1862
            53  C2c C     0.0345    0.7000
            54  N1b N    -3.1759   -0.9724
            55  O5a O    -2.9966   -0.6586
            56  C1b C    -2.6310   -1.2897
            57  C1b C     0.2138    0.5931
            58  C1a C     0.0345    0.9103
            59  C1c C    -3.3586   -1.0759
            60  C6a C    -2.4483   -1.1897
            61  C1b C     0.3966    0.7000
            62  C5a C    -3.5414   -0.9724
            63  C1b C    -3.3621   -1.2862
            64  O6a O    -2.2690   -1.3000
            65  O6a O    -2.4414   -0.9793
            66  C2b C     0.5759    0.5931
            67  N1b N    -3.7241   -1.0759
            68  O5a O    -3.5414   -0.7621
            69  C1b C    -3.1793   -1.3931
            70  C2c C     0.7586    0.6966
            71  C1c C    -3.9069   -1.1793
            72  C1b C    -3.1793   -1.6035
            73  C1b C     0.9414    0.5931
            74  C1a C     0.7586    0.9069
            75  C5a C    -4.0897   -1.0759
            76  C1a C    -3.9069   -1.3897
            77  C1c C    -3.0000   -1.7069
            78  C1b C     1.1207    0.6966
            79  N1b N    -4.2724   -1.1793
            80  O5a O    -4.0897   -0.8655
            81  C6a C    -3.0000   -1.9172
            82  N1a N    -2.8172   -1.6035
            83  C2b C     1.3035    0.5897
            84  C1c C    -4.4552   -1.2828
            85  O6a O    -2.8207   -2.0241
            86  O6a O    -3.1828   -2.0241
            87  C2c C     1.4828    0.6931
            88  C6a C    -4.6276   -1.1517
            89  C1a C    -4.4552   -1.4931
            90  C1b C     1.6655    0.5897
            91  C1a C     1.4828    0.9034
            92  O6a O    -4.8103   -1.2586
            93  O6a O    -4.6310   -0.9414
            94  C1b C     1.8448    0.6931
            95  C2b C     2.0276    0.5862
            96  C2c C     2.2103    0.6897
            97  C1b C     2.3897    0.5862
            98  C1a C     2.2069    0.9000
            99  C1b C     2.5724    0.6897
            100 C2b C     2.7517    0.5828
            101 C2c C     2.9345    0.6897
            102 C1b C     3.1138    0.5828
            103 C1a C     2.9345    0.9000
            104 C1b C     3.2966    0.6862
            105 C2b C     3.4759    0.5828
            106 C2c C     3.6586    0.6862
            107 C1b C     3.8414    0.5793
            108 C1a C     3.6586    0.8966
            109 C1b C     4.0207    0.6828
            110 C2b C     4.2034    0.5793
            111 C2c C     4.3828    0.6828
            112 C1b C     4.5655    0.5759
            113 C1a C     4.3828    0.8931
            114 C1b C     4.7448    0.6828
            115 C2b C     4.9276    0.5759
            116 C2c C     5.1069    0.6793
            117 C1b C     5.2897    0.5759
            118 C1a C     5.1069    0.8897
            119 C1b C     5.4724    0.6793
            120 C2b C     5.6517    0.5724
            121 C2c C     5.8345    0.6759
            122 C1b C     6.0138    0.5724
            123 C1a C     5.8345    0.8862
            124 C1b C     6.1966    0.6759
            125 C2b C     6.3759    0.5690
            126 C2c C     6.5586    0.6724
            127 C1b C     6.7379    0.5690
            128 C1a C     6.5586    0.8828
            129 C1b C     6.9207    0.6759
            130 C2b C     7.1035    0.5724
            131 C2c C     7.2828    0.6793
            132 C1a C     7.2828    0.8897
            133 C1a C     7.4655    0.5724
BOND        134
            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   12   6 1 #Up
            12    7  13 1 #Either
            13    8  14 1
            14    9  15 1
            15    9  16 1
            16   11  17 1
            17   12  18 1
            18   12  19 1
            19   13  20 1
            20   14  21 1
            21   14  22 2
            22   15  23 1
            23   15  24 2
            24   18  25 1
            25   18  26 1 #Down
            26   19  27 1
            27   20  28 1
            28   20  29 1
            29   20  30 2
            30   31  23 1 #Up
            31   25  32 1
            32   25  33 1 #Up
            33   26  34 1
            34   27  35 1 #Up
            35   28  36 1
            36   31  37 1
            37   31  38 1
            38   32  39 1 #Down
            39   34  40 1
            40   34  41 2
            41   35  42 1
            42   36  43 1
            43   36  44 1
            44   36  45 2
            45   37  46 1
            46   37  47 2
            47   43  48 1
            48   49  46 1 #Down
            49   48  50 1
            50   49  51 1
            51   49  52 1
            52   50  53 2
            53   51  54 1
            54   51  55 2
            55   52  56 1
            56   53  57 1
            57   53  58 1
            58   59  54 1 #Down
            59   56  60 1
            60   57  61 1
            61   59  62 1
            62   59  63 1
            63   60  64 1
            64   60  65 2
            65   61  66 1
            66   62  67 1
            67   62  68 2
            68   63  69 1
            69   66  70 2
            70   71  67 1 #Down
            71   69  72 1
            72   70  73 1
            73   70  74 1
            74   71  75 1
            75   71  76 1
            76   72  77 1
            77   73  78 1
            78   75  79 1
            79   75  80 2
            80   77  81 1
            81   77  82 1 #Down
            82   78  83 1
            83   84  79 1 #Down
            84   81  85 1
            85   81  86 2
            86   83  87 2
            87   84  88 1
            88   84  89 1
            89   87  90 1
            90   87  91 1
            91   88  92 1
            92   88  93 2
            93   90  94 1
            94   94  95 1
            95   95  96 2
            96   96  97 1
            97   96  98 1
            98   97  99 1
            99   99 100 1
            100 100 101 2
            101 101 102 1
            102 101 103 1
            103 102 104 1
            104 104 105 1
            105 105 106 2
            106 106 107 1
            107 106 108 1
            108 107 109 1
            109 109 110 1
            110 110 111 2
            111 111 112 1
            112 111 113 1
            113 112 114 1
            114 114 115 1
            115 115 116 2
            116 116 117 1
            117 116 118 1
            118 117 119 1
            119 119 120 1
            120 120 121 2
            121 121 122 1
            122 121 123 1
            123 122 124 1
            124 124 125 1
            125 125 126 2
            126 126 127 1
            127 126 128 1
            128 127 129 1
            129 129 130 1
            130 130 131 2
            131 131 132 1
            132 131 133 1
            133   7  10 1
            134  27  32 1


entry: C05899
formula: C95H157N9O27P2
name:
--- 
- Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L- alanyl-D-glutaminyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine

kcf:
ATOM        133
            1   C1y C    -1.7172    0.1793
            2   C1y C    -1.9000    0.2862
            3   C1y C    -1.5345    0.2828
            4   O2a O    -1.7172   -0.3552
            5   C1y C    -1.9000    0.4966
            6   O2a O    -2.2310    0.2552
            7   C1y C    -1.5345    0.4931
            8   N1b N    -1.3552    0.1793
            9   C1c C    -1.9000   -0.4621
            10  O2x O    -1.7172    0.6000
            11  C1b C    -2.0828    0.6000
            12  C1y C    -2.5172    0.0759
            13  O2b O    -1.3552    0.6000
            14  C5a C    -1.3586   -0.0310
            15  C5a C    -1.9000   -0.6724
            16  C1a C    -2.0828   -0.3552
            17  O1a O    -2.0828    0.8103
            18  C1y C    -2.5172   -0.1345
            19  O2x O    -2.6966    0.1828
            20  P1b P    -1.1448    0.6000
            21  C1a C    -1.5414   -0.1310
            22  O5a O    -1.1759   -0.1379
            23  N1b N    -2.0828   -0.7759
            24  O5a O    -1.7207   -0.7759
            25  C1y C    -2.7000   -0.2379
            26  N1b N    -2.3379   -0.2379
            27  C1y C    -2.8828    0.0793
            28  O2c O    -0.9345    0.6000
            29  O1c O    -1.1448    0.8103
            30  O3b O    -1.1448    0.3897
            31  C1c C    -2.2655   -0.8793
            32  C1y C    -2.8828   -0.1310
            33  O1a O    -2.7034   -0.4483
            34  C5a C    -2.1586   -0.1276
            35  C1b C    -3.0621    0.1862
            36  P1b P    -0.7241    0.5966
            37  C5a C    -2.4448   -0.7690
            38  C1a C    -2.2655   -1.0897
            39  O1a O    -3.0655   -0.2345
            40  C1a C    -1.9759   -0.2345
            41  O5a O    -2.1586    0.0828
            42  O1a O    -3.0655    0.3966
            43  O2b O    -0.5103    0.5966
            44  O1c O    -0.7241    0.8069
            45  O3b O    -0.7241    0.3862
            46  N1b N    -2.6310   -0.8690
            47  O5a O    -2.4379   -0.5586
            48  C1b C    -0.3276    0.7000
            49  C1c C    -2.8138   -0.9724
            50  C2b C    -0.1483    0.5966
            51  C5a C    -2.9931   -0.8690
            52  C1b C    -2.8138   -1.1862
            53  C2c C     0.0345    0.7000
            54  N1b N    -3.1759   -0.9724
            55  O5a O    -2.9966   -0.6586
            56  C1b C    -2.6310   -1.2897
            57  C1b C     0.2138    0.5931
            58  C1a C     0.0345    0.9103
            59  C1c C    -3.3586   -1.0759
            60  C5a C    -2.4483   -1.1897
            61  C1b C     0.3966    0.7000
            62  C5a C    -3.5414   -0.9724
            63  C1b C    -3.3621   -1.2862
            64  N1a N    -2.2690   -1.3000
            65  O5a O    -2.4414   -0.9793
            66  C2b C     0.5759    0.5931
            67  N1b N    -3.7241   -1.0759
            68  O5a O    -3.5414   -0.7621
            69  C1b C    -3.1793   -1.3931
            70  C2c C     0.7586    0.6966
            71  C1c C    -3.9069   -1.1793
            72  C1b C    -3.1793   -1.6035
            73  C1b C     0.9414    0.5931
            74  C1a C     0.7586    0.9069
            75  C5a C    -4.0897   -1.0759
            76  C1a C    -3.9069   -1.3897
            77  C1c C    -3.0000   -1.7069
            78  C1b C     1.1207    0.6966
            79  N1b N    -4.2724   -1.1793
            80  O5a O    -4.0897   -0.8655
            81  C6a C    -3.0000   -1.9172
            82  N1a N    -2.8172   -1.6035
            83  C2b C     1.3035    0.5897
            84  C1c C    -4.4552   -1.2828
            85  O6a O    -2.8207   -2.0241
            86  O6a O    -3.1828   -2.0241
            87  C2c C     1.4828    0.6931
            88  C6a C    -4.6276   -1.1517
            89  C1a C    -4.4552   -1.4931
            90  C1b C     1.6655    0.5897
            91  C1a C     1.4828    0.9034
            92  O6a O    -4.8103   -1.2586
            93  O6a O    -4.6310   -0.9414
            94  C1b C     1.8448    0.6931
            95  C2b C     2.0276    0.5862
            96  C2c C     2.2103    0.6897
            97  C1b C     2.3897    0.5862
            98  C1a C     2.2069    0.9000
            99  C1b C     2.5724    0.6897
            100 C2b C     2.7517    0.5828
            101 C2c C     2.9345    0.6897
            102 C1b C     3.1138    0.5828
            103 C1a C     2.9345    0.9000
            104 C1b C     3.2966    0.6862
            105 C2b C     3.4759    0.5828
            106 C2c C     3.6586    0.6862
            107 C1b C     3.8414    0.5793
            108 C1a C     3.6586    0.8966
            109 C1b C     4.0207    0.6828
            110 C2b C     4.2034    0.5793
            111 C2c C     4.3828    0.6828
            112 C1b C     4.5655    0.5759
            113 C1a C     4.3828    0.8931
            114 C1b C     4.7448    0.6828
            115 C2b C     4.9276    0.5759
            116 C2c C     5.1069    0.6793
            117 C1b C     5.2897    0.5759
            118 C1a C     5.1069    0.8897
            119 C1b C     5.4724    0.6793
            120 C2b C     5.6517    0.5724
            121 C2c C     5.8345    0.6759
            122 C1b C     6.0138    0.5724
            123 C1a C     5.8345    0.8862
            124 C1b C     6.1966    0.6759
            125 C2b C     6.3759    0.5690
            126 C2c C     6.5586    0.6724
            127 C1b C     6.7379    0.5690
            128 C1a C     6.5586    0.8828
            129 C1b C     6.9207    0.6759
            130 C2b C     7.1035    0.5724
            131 C2c C     7.2828    0.6793
            132 C1a C     7.2828    0.8897
            133 C1a C     7.4655    0.5724
BOND        134
            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   12   6 1 #Up
            12    7  13 1 #Either
            13    8  14 1
            14    9  15 1
            15    9  16 1
            16   11  17 1
            17   12  18 1
            18   12  19 1
            19   13  20 1
            20   14  21 1
            21   14  22 2
            22   15  23 1
            23   15  24 2
            24   18  25 1
            25   18  26 1 #Down
            26   19  27 1
            27   20  28 1
            28   20  29 1
            29   20  30 2
            30   31  23 1 #Up
            31   25  32 1
            32   25  33 1 #Up
            33   26  34 1
            34   27  35 1 #Up
            35   28  36 1
            36   31  37 1
            37   31  38 1
            38   32  39 1 #Down
            39   34  40 1
            40   34  41 2
            41   35  42 1
            42   36  43 1
            43   36  44 1
            44   36  45 2
            45   37  46 1
            46   37  47 2
            47   43  48 1
            48   49  46 1 #Down
            49   48  50 1
            50   49  51 1
            51   49  52 1
            52   50  53 2
            53   51  54 1
            54   51  55 2
            55   52  56 1
            56   53  57 1
            57   53  58 1
            58   59  54 1 #Down
            59   56  60 1
            60   57  61 1
            61   59  62 1
            62   59  63 1
            63   60  64 1
            64   60  65 2
            65   61  66 1
            66   62  67 1
            67   62  68 2
            68   63  69 1
            69   66  70 2
            70   71  67 1 #Down
            71   69  72 1
            72   70  73 1
            73   70  74 1
            74   71  75 1
            75   71  76 1
            76   72  77 1
            77   73  78 1
            78   75  79 1
            79   75  80 2
            80   77  81 1
            81   77  82 1 #Down
            82   78  83 1
            83   84  79 1 #Down
            84   81  85 1
            85   81  86 2
            86   83  87 2
            87   84  88 1
            88   84  89 1
            89   87  90 1
            90   87  91 1
            91   88  92 1
            92   88  93 2
            93   90  94 1
            94   94  95 1
            95   95  96 2
            96   96  97 1
            97   96  98 1
            98   97  99 1
            99   99 100 1
            100 100 101 2
            101 101 102 1
            102 101 103 1
            103 102 104 1
            104 104 105 1
            105 105 106 2
            106 106 107 1
            107 106 108 1
            108 107 109 1
            109 109 110 1
            110 110 111 2
            111 111 112 1
            112 111 113 1
            113 112 114 1
            114 114 115 1
            115 115 116 2
            116 116 117 1
            117 116 118 1
            118 117 119 1
            119 119 120 1
            120 120 121 2
            121 121 122 1
            122 121 123 1
            123 122 124 1
            124 124 125 1
            125 125 126 2
            126 126 127 1
            127 126 128 1
            128 127 129 1
            129 129 130 1
            130 130 131 2
            131 131 132 1
            132 131 133 1
            133   7  10 1
            134  27  32 1


entry: C05900
formula: C105H172N14O32P2
name:
--- 
- Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L- alanyl-D-glutaminyl-meso-2,6-diaminopimeloyl-(glycyl)5-D-alanyl-D- alanine

kcf:
ATOM        153
            1   C1y C    -1.5103    0.4345
            2   C1y C    -1.6931    0.5414
            3   C1y C    -1.3276    0.5379
            4   O2a O    -1.5103   -0.1000
            5   C1y C    -1.6897    0.7517
            6   O2a O    -2.0241    0.5103
            7   C1y C    -1.3276    0.7483
            8   N1b N    -1.1483    0.4345
            9   C1c C    -1.6931   -0.2069
            10  O2x O    -1.5069    0.8552
            11  C1b C    -1.8724    0.8552
            12  C1y C    -2.3069    0.3310
            13  O2b O    -1.1448    0.8552
            14  C5a C    -1.1483    0.2241
            15  C5a C    -1.6931   -0.4172
            16  C1a C    -1.8759   -0.1000
            17  O1a O    -1.8759    1.0655
            18  C1y C    -2.3103    0.1207
            19  O2x O    -2.4897    0.4379
            20  P1b P    -0.9345    0.8552
            21  C1a C    -1.3345    0.1241
            22  O5a O    -0.9690    0.1172
            23  N1b N    -1.8759   -0.5207
            24  O5a O    -1.5103   -0.5207
            25  C1y C    -2.4931    0.0172
            26  N1b N    -2.1276    0.0172
            27  C1y C    -2.6724    0.3345
            28  O2c O    -0.7241    0.8552
            29  O1c O    -0.9345    1.0655
            30  O3b O    -0.9345    0.6448
            31  C1c C    -2.0586   -0.6241
            32  C1y C    -2.6759    0.1241
            33  O1a O    -2.4931   -0.1931
            34  C5a C    -1.9483    0.1276
            35  C1b C    -2.8552    0.4414
            36  P1b P    -0.5138    0.8517
            37  C5a C    -2.2379   -0.5138
            38  C1a C    -2.0586   -0.8345
            39  O1a O    -2.8552    0.0207
            40  C1a C    -1.7690    0.0207
            41  O5a O    -1.9517    0.3379
            42  O1a O    -2.8552    0.6517
            43  O2b O    -0.3034    0.8517
            44  O1c O    -0.5138    1.0621
            45  O3b O    -0.5138    0.6414
            46  N1b N    -2.4207   -0.6138
            47  O5a O    -2.2310   -0.3034
            48  C1b C    -0.1207    0.9552
            49  C1c C    -2.6034   -0.7207
            50  C2b C     0.0621    0.8517
            51  C5a C    -2.7862   -0.6138
            52  C1b C    -2.6034   -0.9310
            53  C2c C     0.2414    0.9552
            54  N1b N    -2.9690   -0.7172
            55  O5a O    -2.7862   -0.4034
            56  C1b C    -2.4241   -1.0345
            57  C1b C     0.4241    0.8483
            58  C1a C     0.2414    1.1655
            59  C1c C    -3.1517   -0.8207
            60  C5a C    -2.2379   -0.9345
            61  C1b C     0.6034    0.9552
            62  C1b C    -3.1517   -1.0310
            63  C5a C    -3.3345   -0.7172
            64  N1a N    -2.0586   -1.0448
            65  O5a O    -2.2345   -0.7241
            66  C2b C     0.7862    0.8483
            67  C1b C    -2.9724   -1.1379
            68  N1b N    -3.5172   -0.8207
            69  O5a O    -3.3345   -0.5069
            70  C2c C     0.9655    0.9517
            71  C1b C    -2.9724   -1.3483
            72  C1c C    -3.7000   -0.9241
            73  C1b C     1.1483    0.8483
            74  C1a C     0.9655    1.1621
            75  C1c C    -2.7897   -1.4517
            76  C5a C    -3.8793   -0.8207
            77  C1a C    -3.7000   -1.1345
            78  C1b C     1.3310    0.9517
            79  N1b N    -2.8000   -1.6621
            80  C6a C    -2.6069   -1.3517
            81  N1b N    -4.0621   -0.9241
            82  O5a O    -3.8828   -0.6103
            83  C2b C     1.5103    0.8448
            84  C5a C    -2.6345   -1.7828
            85  O6a O    -2.6000   -1.1448
            86  O6a O    -2.4276   -1.4621
            87  C1c C    -4.2448   -1.0276
            88  C2c C     1.6931    0.9483
            89  C1b C    -2.4517   -1.6759
            90  O5a O    -2.6345   -1.9931
            91  C6a C    -4.4207   -0.8966
            92  C1a C    -4.2483   -1.2379
            93  C1b C     1.8724    0.8448
            94  C1a C     1.6931    1.1586
            95  N1b N    -2.2724   -1.7828
            96  O6a O    -4.6034   -1.0035
            97  O6a O    -4.4207   -0.6862
            98  C1b C     2.0552    0.9483
            99  C5a C    -2.0897   -1.6759
            100 C2b C     2.2345    0.8414
            101 C1b C    -1.9103   -1.7793
            102 O5a O    -2.0931   -1.4655
            103 C2c C     2.4172    0.9448
            104 N1b N    -1.7276   -1.6759
            105 C1b C     2.5966    0.8414
            106 C1a C     2.4172    1.1552
            107 C5a C    -1.5483   -1.7793
            108 C1b C     2.7793    0.9448
            109 C1b C    -1.3655   -1.6759
            110 O5a O    -1.5483   -1.9897
            111 C2b C     2.9586    0.8379
            112 N1b N    -1.1862   -1.7793
            113 C2c C     3.1414    0.9448
            114 C5a C    -1.0035   -1.6724
            115 C1b C     3.3241    0.8379
            116 C1a C     3.1414    1.1552
            117 C1b C    -0.8207   -1.7759
            118 O5a O    -1.0035   -1.4621
            119 C1b C     3.5034    0.9414
            120 N1b N    -0.6414   -1.6724
            121 C2b C     3.6862    0.8379
            122 C5a C    -0.4586   -1.7759
            123 C2c C     3.8655    0.9414
            124 C1b C    -0.2793   -1.6724
            125 O5a O    -0.4621   -1.9862
            126 C1b C     4.0483    0.8345
            127 C1a C     3.8655    1.1517
            128 N1a N    -0.0966   -1.7759
            129 C1b C     4.2276    0.9379
            130 C2b C     4.4103    0.8345
            131 C2c C     4.5931    0.9379
            132 C1b C     4.7724    0.8310
            133 C1a C     4.5931    1.1483
            134 C1b C     4.9552    0.9345
            135 C2b C     5.1345    0.8310
            136 C2c C     5.3172    0.9345
            137 C1b C     5.4966    0.8310
            138 C1a C     5.3172    1.1448
            139 C1b C     5.6793    0.9345
            140 C2b C     5.8586    0.8276
            141 C2c C     6.0414    0.9310
            142 C1b C     6.2241    0.8276
            143 C1a C     6.0414    1.1414
            144 C1b C     6.4035    0.9310
            145 C2b C     6.5862    0.8241
            146 C2c C     6.7655    0.9276
            147 C1b C     6.9483    0.8241
            148 C1a C     6.7655    1.1379
            149 C1b C     7.1276    0.9310
            150 C2b C     7.3103    0.8276
            151 C2c C     7.4897    0.9345
            152 C1a C     7.4931    1.1448
            153 C1a C     7.6724    0.8276
BOND        154
            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   12   6 1 #Up
            12    7  13 1 #Either
            13    8  14 1
            14    9  15 1
            15    9  16 1
            16   11  17 1
            17   12  18 1
            18   12  19 1
            19   13  20 1
            20   14  21 1
            21   14  22 2
            22   15  23 1
            23   15  24 2
            24   18  25 1
            25   18  26 1 #Down
            26   19  27 1
            27   20  28 1
            28   20  29 1
            29   20  30 2
            30   31  23 1 #Up
            31   25  32 1
            32   25  33 1 #Up
            33   26  34 1
            34   27  35 1 #Up
            35   28  36 1
            36   31  37 1
            37   31  38 1
            38   32  39 1 #Down
            39   34  40 1
            40   34  41 2
            41   35  42 1
            42   36  43 1
            43   36  44 1
            44   36  45 2
            45   37  46 1
            46   37  47 2
            47   43  48 1
            48   49  46 1 #Down
            49   48  50 1
            50   49  51 1
            51   49  52 1
            52   50  53 2
            53   51  54 1
            54   51  55 2
            55   52  56 1
            56   53  57 1
            57   53  58 1
            58   59  54 1 #Down
            59   56  60 1
            60   57  61 1
            61   59  62 1
            62   59  63 1
            63   60  64 1
            64   60  65 2
            65   61  66 1
            66   62  67 1
            67   63  68 1
            68   63  69 2
            69   66  70 2
            70   67  71 1
            71   72  68 1 #Down
            72   70  73 1
            73   70  74 1
            74   71  75 1
            75   72  76 1
            76   72  77 1
            77   73  78 1
            78   75  79 1 #Up
            79   75  80 1
            80   76  81 1
            81   76  82 2
            82   78  83 1
            83   79  84 1
            84   80  85 1
            85   80  86 2
            86   87  81 1 #Down
            87   83  88 2
            88   84  89 1
            89   84  90 2
            90   87  91 1
            91   87  92 1
            92   88  93 1
            93   88  94 1
            94   89  95 1
            95   91  96 1
            96   91  97 2
            97   93  98 1
            98   95  99 1
            99   98 100 1
            100  99 101 1
            101  99 102 2
            102 100 103 2
            103 101 104 1
            104 103 105 1
            105 103 106 1
            106 104 107 1
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            108 107 109 1
            109 107 110 2
            110 108 111 1
            111 109 112 1
            112 111 113 2
            113 112 114 1
            114 113 115 1
            115 113 116 1
            116 114 117 1
            117 114 118 2
            118 115 119 1
            119 117 120 1
            120 119 121 1
            121 120 122 1
            122 121 123 2
            123 122 124 1
            124 122 125 2
            125 123 126 1
            126 123 127 1
            127 124 128 1
            128 126 129 1
            129 129 130 1
            130 130 131 2
            131 131 132 1
            132 131 133 1
            133 132 134 1
            134 134 135 1
            135 135 136 2
            136 136 137 1
            137 136 138 1
            138 137 139 1
            139 139 140 1
            140 140 141 2
            141 141 142 1
            142 141 143 1
            143 142 144 1
            144 144 145 1
            145 145 146 2
            146 146 147 1
            147 146 148 1
            148 147 149 1
            149 149 150 1
            150 150 151 2
            151 151 152 1
            152 151 153 1
            153   7  10 1
            154  27  32 1


