# compounds

entry: C05338
name: --- - 4-Hydroxyphenylacetyl-CoA
formula: C29H42N7O18P3S
kcf:
ATOM        58
            1   N4y N     0.1586    2.6034
            2   C1y C    -0.1310    1.3966
            3   C8y C    -1.0586    2.6034
            4   C8x C     0.1586    3.3103
            5   C1y C    -0.3414    0.7414
            6   O2x O    -0.7069    1.8103
            7   C8y C    -1.0586    3.3103
            8   N5x N    -1.6690    2.2483
            9   N5x N    -0.4483    3.6621
            10  C1y C    -1.0517    0.7414
            11  O1a O     0.0690    0.1793
            12  C1y C    -1.2724    1.4069
            13  C8y C    -1.6690    3.6552
            14  C8x C    -2.2724    2.6034
            15  O2b O    -1.4069    0.2414
            16  C1b C    -1.9241    1.6103
            17  N5x N    -2.2724    3.3103
            18  N1a N    -1.6724    4.3517
            19  P1b P    -2.1483    0.2483
            20  O2b O    -2.8759    1.1621
            21  O1c O    -2.0966    0.9103
            22  O1c O    -2.8310    0.2310
            23  O3b O    -2.1552   -0.4517
            24  P1b P    -3.9862    1.1483
            25  O2c O    -3.9862   -0.3241
            26  O1c O    -3.9828    1.8517
            27  O3b O    -4.6862    1.1448
            28  P1b P    -3.9828   -1.7448
            29  O2b O    -3.2586   -1.7310
            30  O1c O    -3.9966   -2.5690
            31  O3b O    -4.6828   -1.7310
            32  C1b C    -2.6586   -1.3828
            33  C1d C    -2.0552   -1.7310
            34  C1c C    -1.4517   -1.3828
            35  C1a C    -2.0621   -2.3517
            36  C1a C    -2.0690   -1.0103
            37  C5a C    -0.8483   -1.7310
            38  O1a O    -1.4517   -0.6862
            39  N1b N    -0.2483   -1.3828
            40  O5a O    -0.8483   -2.4276
            41  C1b C     0.3552   -1.7310
            42  C1b C     0.9586   -1.3828
            43  C5a C     1.5621   -1.7310
            44  N1b N     2.1655   -1.3828
            45  O5a O     1.5621   -2.4276
            46  C1b C     2.7655   -1.7310
            47  C1b C     3.3690   -1.3828
            48  S2a S     3.9724   -1.7310
            49  C5a C     4.5759   -1.3828
            50  C1b C     5.1793   -1.7310
            51  O5a O     4.5759   -0.6862
            52  C8y C     5.7828   -1.3828
            53  C8x C     6.3862   -1.7310
            54  C8x C     5.7828   -0.6897
            55  C8x C     6.9897   -1.3862
            56  C8x C     6.3828   -0.3379
            57  C8y C     6.9862   -0.6862
            58  O1a O     7.5897   -0.3345
BOND        61
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   52  54 2
            54   53  55 2
            55   54  56 1
            56   55  57 1
            57   57  58 1
            58    7   9 1
            59   10  12 1
            60   14  17 1
            61   56  57 2


entry: C05339
name: --- - Phosphinate - Phosphinic acid - Hypophosphorous acid - Hyopophosphite
formula: H3PO2
kcf:
ATOM        3
            1   P1a P    25.9000  -17.9900
            2   O3b O    25.9000  -16.5900
            3   O1c O    27.3000  -17.9900
BOND        2
            1     1   2 2
            2     1   3 1


entry: C05340
name: --- - beta-Alanyl-L-arginine
formula: C9H19N5O3
kcf:
ATOM        17
            1   C1c C    -0.5276    0.0483
            2   N1b N    -1.5276   -0.9621
            3   C1b C     0.4724   -0.9552
            4   C6a C    -0.5379    1.4690
            5   C5a C    -2.5276    0.0448
            6   C1b C     1.4655    0.0517
            7   O6a O    -1.5414    2.4724
            8   O6a O     0.6931    2.1862
            9   C1b C    -3.5276   -0.9655
            10  O5a O    -2.5345    1.4655
            11  C1b C     2.4724   -0.9483
            12  C1b C    -4.5276    0.0345
            13  N1b N     3.4655    0.0552
            14  N1a N    -5.7138   -0.7517
            15  C2c C     4.4724   -0.9448
            16  N1a N     5.4655    0.0586
            17  N2a N     4.4655   -2.3621
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            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   15  16 1
            16   15  17 2


entry: C05341
name: --- - beta-Alanyl-L-lysine
formula: C9H19N3O3
kcf:
ATOM        15
            1   C1c C     0.1103   -0.0897
            2   N1b N    -0.7310   -0.9414
            3   C1b C     0.9552   -0.9345
            4   C6a C     0.1069    1.1103
            5   C5a C    -1.5759   -0.0931
            6   C1b C     1.8000   -0.0862
            7   O6a O    -0.7448    1.9586
            8   O6a O     1.1448    1.7138
            9   C1b C    -2.4172   -0.9448
            10  O5a O    -1.5793    1.1069
            11  C1b C     2.6448   -0.9310
            12  C1b C    -3.2655   -0.0966
            13  C1b C     3.4862   -0.0828
            14  N1a N    -4.2655   -0.7655
            15  N1a N     4.3310   -0.9276
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            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


entry: C05342
name: --- - Psicofuranin - Angustmycin C
formula: C11H15N5O5
kcf:
ATOM        21
            1   C1z C     1.1241   -1.1345
            2   N4y N     1.1724    0.7517
            3   O2x O     0.2103   -0.4655
            4   C1y C     0.7759   -2.2138
            5   C1b C     1.6862   -2.1069
            6   C8y C     0.1138    1.1000
            7   C8x C     1.8276    1.6448
            8   C1y C    -0.7034   -1.1345
            9   C1y C    -0.3552   -2.2138
            10  O1a O     1.0621   -3.3034
            11  O1a O     2.6655   -1.5345
            12  C8y C     0.1207    2.2069
            13  N5x N    -0.8414    0.5414
            14  N5x N     1.1828    2.5448
            15  C1b C    -1.5103   -0.3241
            16  O1a O    -0.9310   -3.1931
            17  C8y C    -0.8414    2.7621
            18  C8x C    -1.7966    1.0966
            19  O1a O    -2.3138   -1.1241
            20  N5x N    -1.7966    2.2069
            21  N1a N    -0.8483    3.8966
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Down
            10    5  11 1
            11    6  12 2
            12    6  13 1
            13    7  14 2
            14    8  15 1 #Up
            15    9  16 1 #Down
            16   12  17 1
            17   13  18 2
            18   15  19 1
            19   17  20 2
            20   17  21 1
            21    8   9 1
            22   12  14 1
            23   18  20 1


entry: C05343
name: --- - (R)-4-Hydroxymandelate
formula: C8H8O4
kcf:
ATOM        12
            1   C1c C     0.6517    0.5655
            2   C8y C     0.0034    0.1897
            3   C6a C     1.3035    0.1931
            4   O1a O     0.6517    1.3172
            5   C8x C     0.0034   -0.5690
            6   C8x C    -0.6552    0.5655
            7   O6a O     1.3035   -0.5586
            8   O6a O     1.9517    0.5724
            9   C8x C    -0.6552   -0.9517
            10  C8x C    -1.3035    0.1897
            11  C8y C    -1.3035   -0.5690
            12  O1a O    -1.9552   -0.9414
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     6  10 2
            10    9  11 2
            11   11  12 1
            12   10  11 1


entry: C05344
name: --- - GDP-4-dehydro-6-deoxy-L-mannose - GDP-4-oxo-6-deoxy-L-mannose - GDP-4-oxo-L-rhamnose
formula: C16H23N5O15P2
kcf:
ATOM        38
            1   N4y N    31.7984  -17.6137
            2   C8y C    30.4898  -17.1985
            3   C1y C    30.7290  -19.8721
            4   C8x C    32.6099  -16.5127
            5   C8y C    30.4898  -15.8145
            6   N5x N    29.2883  -17.8968
            7   O2x O    29.6154  -19.0794
            8   C1y C    30.3074  -21.1807
            9   N5x N    31.8046  -15.3929
            10  C8y C    29.2883  -15.1287
            11  C8y C    28.1055  -17.1985
            12  C1y C    28.5146  -19.8721
            13  C1y C    28.9298  -21.1807
            14  O1a O    31.1126  -22.2879
            15  N4x N    28.1055  -15.8145
            16  O5x O    29.2821  -13.7636
            17  N1a N    26.9166  -17.8779
            18  C1b C    27.2185  -19.4443
            19  O1a O    28.1245  -22.2879
            20  O2b O    26.1932  -20.3565
            21  P1b P    24.8281  -20.3565
            22  O2c O    23.4567  -20.3565
            23  O1c O    24.8281  -18.9851
            24  O3b O    24.8217  -21.7216
            25  P1b P    22.0915  -20.3565
            26  O2b O    20.7263  -20.3565
            27  O1c O    22.0915  -18.9851
            28  O3b O    22.0915  -21.7216
            29  C1y C    19.5436  -21.0422
            30  C1y C    19.5436  -22.4262
            31  O2x O    18.3421  -20.3628
            32  C1y C    18.3421  -23.1308
            33  O1a O    20.7263  -23.1120
            34  C1y C    17.1593  -21.0422
            35  C5x C    17.1593  -22.4262
            36  O1a O    18.3359  -24.4959
            37  C1a C    15.9704  -20.3628
            38  O5x O    15.9704  -23.1056
BOND        41
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 1
            15   10  16 2
            16   11  17 1
            17   12  18 1 #Up
            18   13  19 1 #Down
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25   25  26 1
            26   25  27 1
            27   25  28 2
            28   29  26 1 #Up
            29   29  30 1
            30   29  31 1
            31   30  32 1
            32   30  33 1 #Down
            33   31  34 1
            34   32  35 1
            35   32  36 1 #Down
            36   34  37 1 #Down
            37   35  38 2
            38    5   9 1
            39   11  15 1
            40   12  13 1
            41   34  35 1


entry: C05345
name: --- - beta-D-Fructose 6-phosphate
formula: C6H13O9P
kcf:
ATOM        16
            1   C1y C    -0.0103    0.3241
            2   O2x O     0.6552    0.8034
            3   C1y C     0.2552   -0.4586
            4   C1b C    -0.8000    0.5724
            5   C1z C     1.3448    0.3069
            6   C1y C     1.0931   -0.4586
            7   O1a O    -0.2241   -1.1379
            8   O2b O    -1.2966   -0.0931
            9   C1b C     1.9241    0.9000
            10  O1a O     2.1000    0.0310
            11  O1a O     1.5793   -1.1345
            12  P1b P    -2.1276   -0.0897
            13  O1a O     2.7207    0.6931
            14  O1c O    -2.9517   -0.0828
            15  O1c O    -2.1310   -0.9138
            16  O3b O    -2.1310    0.7379
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1 #Down
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    9  13 1
            13   12  14 1
            14   12  15 1
            15   12  16 2
            16    5   6 1


entry: C05349
name: --- - Ciprofloxacin
formula: C17H18FN3O3
kcf:
ATOM        24
            1   C8y C    23.1552  -17.6571
            2   C8y C    23.1552  -19.0610
            3   C8x C    24.3486  -19.7630
            4   C8y C    25.6121  -19.0610
            5   C8y C    25.6121  -17.6571
            6   C8x C    24.3486  -16.9551
            7   N4y N    26.8054  -19.7630
            8   C8x C    27.9988  -19.0610
            9   C8y C    27.9988  -17.6571
            10  C8y C    26.8054  -16.9551
            11  N1y N    21.9619  -19.7630
            12  C1x C    20.7685  -19.0610
            13  C1x C    19.5050  -19.7630
            14  N1x N    19.5050  -21.1669
            15  C1x C    20.6983  -21.8689
            16  C1x C    21.9619  -21.1669
            17  X   F    21.9619  -16.9551
            18  O5x O    26.8054  -15.5512
            19  C6a C    29.1921  -16.9551
            20  O6a O    30.3855  -17.6571
            21  O6a O    29.1921  -15.5512
            22  C1y C    26.8054  -21.1669
            23  C1x C    27.5074  -22.3603
            24  C1x C    26.1035  -22.3603
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    2  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   11  16 1
            19    1  17 1
            20   10  18 2
            21    9  19 1
            22   19  20 1
            23   19  21 2
            24    7  22 1
            25   22  23 1
            26   22  24 1
            27   23  24 1


entry: C05350
name: --- - 2-Hydroxy-3-(4-hydroxyphenyl)propenoate - 4-Hydroxy-enol-phenylpyruvate
formula: C9H8O4
kcf:
ATOM        13
            1   C2c C     0.3483    0.9586
            2   C6a C     0.3448    1.7069
            3   C2b C    -0.3000    0.5793
            4   O1a O     1.0000    0.5828
            5   O6a O     0.9966    2.0828
            6   O6a O    -0.3069    2.0793
            7   C8y C    -0.3000   -0.1690
            8   C8x C    -0.9483   -0.5448
            9   C8x C     0.3586   -0.5448
            10  C8x C    -0.9483   -1.3035
            11  C8x C     0.3586   -1.3035
            12  C8y C    -0.3000   -1.6862
            13  O1a O    -0.3069   -2.4414
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 2
            11   10  12 2
            12   12  13 1
            13   11  12 1


entry: C05353
name: --- - TES - N-Tris[hydroxymethyl]methyl-2-aminoethanesulfonic acid
formula: C6H15NO6S
kcf:
ATOM        14
            1   C1d C     1.3172    0.1897
            2   N1b N     0.2897    0.7621
            3   C1b C     2.1241    1.0483
            4   C1b C     0.6586   -0.7586
            5   C1b C     2.2310   -0.5241
            6   C1b C    -0.7069    0.1552
            7   O1a O     3.2655    0.7621
            8   O1a O     1.1793   -1.8172
            9   O1a O     3.3276   -0.1172
            10  C1b C    -1.7241    0.7207
            11  S4a S    -2.7276    0.1172
            12  O1d O    -2.0414   -0.8241
            13  O3c O    -3.5724    0.9241
            14  O3c O    -3.6207   -0.6414
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 2
            13   11  14 2


entry: C05356
formula: C20H32O4
name:
--- 
- 5(S)-HPETE
- 5(S)-Hydroperoxy-6-trans-8,11,14-cis-eicosatetraenoic acid
- (6E,8Z,11Z,14Z)-(5S)-5-Hydroperoxyeicosa-6,8,11,14-tetraenoate
- (6E,8Z,11Z,14Z)-(5S)-5-Hydroperoxyeicosa-6,8,11,14-tetraenoic acid

kcf:
ATOM        24
            1   C1c C    -0.1897    0.9655
            2   C2b C    -0.9379    0.9621
            3   C1b C     0.4517    0.5897
            4   O2a O    -0.2069    2.1483
            5   C2b C    -1.5862    0.5793
            6   C1b C     1.0966    0.9655
            7   O1a O     0.5276    2.5690
            8   C2b C    -2.2379    0.9552
            9   C1b C     1.7414    0.5897
            10  C2b C    -2.9793    0.9517
            11  C6a C     2.3862    0.9655
            12  C1b C    -3.6207   -0.3069
            13  O6a O     3.0345    0.5931
            14  O6a O     2.3862    1.7103
            15  C2b C    -3.0276   -1.5897
            16  C2b C    -2.2793   -1.5862
            17  C1b C    -1.6379   -1.2069
            18  C2b C    -0.9897   -1.5759
            19  C2b C    -0.2517   -1.5724
            20  C1b C     0.3862   -1.1966
            21  C1b C     1.0241   -1.5655
            22  C1b C     1.6621   -1.1931
            23  C1b C     2.3034   -1.5621
            24  C1a C     2.9414   -1.1862
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     8  10 2
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 1
            18   18  19 2
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1


entry: C05361
name: --- - Hydrazine
formula: N2H4
kcf:
ATOM        2
            1   N1a N    29.4700  -20.2300
            2   N1a N    28.0700  -20.2300
BOND        1
            1     1   2 1


entry: C05364
name: --- - 4-Carboxy-2-oxo-3-hexenedioate
formula: C7H6O7
kcf:
ATOM        14
            1   C2c C    -0.3931   -0.1241
            2   C2b C     0.4069   -0.9241
            3   C1b C    -1.2000   -0.9207
            4   C6a C    -0.4000    1.0138
            5   C5a C     1.2000   -0.1207
            6   C6a C    -2.0035   -0.1172
            7   O6a O     0.5828    1.5862
            8   O6a O    -1.3862    1.5793
            9   C6a C     2.0000   -0.9207
            10  O5a O     1.1966    1.0138
            11  O6a O    -1.7069    0.9828
            12  O6a O    -3.1000   -0.4103
            13  O6a O     1.7069   -2.0103
            14  O6a O     3.0931   -0.6276
BOND        13
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 2
            12    9  13 1
            13    9  14 2


entry: C05370
name: --- - Calyculin A
formula: C50H81N4O15P
kcf:
ATOM        70
            1   C1z C    -0.5966   -0.4793
            2   O2x O    -0.9448   -0.1241
            3   C1z C    -0.1586   -0.1966
            4   O2x O    -0.1724   -0.7379
            5   C1x C    -1.0345   -0.7379
            6   C1y C    -0.8862    0.2931
            7   C1y C    -0.1414    0.2931
            8   C1a C     0.4966   -0.2862
            9   C1a C     0.1586   -0.6207
            10  C1y C    -0.1724   -1.2172
            11  C1y C    -1.0345   -1.2172
            12  C1c C    -1.3103    0.5310
            13  O2b O     0.0862    0.6897
            14  C1y C    -0.5966   -1.4724
            15  C1b C     0.2172   -1.4724
            16  O1a O    -1.4414   -1.4414
            17  C1b C    -1.3103    0.9931
            18  O2a O    -1.7310    0.3103
            19  P1b P     0.6034    0.6897
            20  C1a C    -0.5828   -1.9345
            21  C2b C     0.6414   -1.2172
            22  C1c C    -1.7207    1.2448
            23  C1a C    -1.7483   -0.1552
            24  O1c O     0.5414    0.1931
            25  O1c O     0.6034    1.1552
            26  O3b O     1.0793    0.6897
            27  C2b C     1.0345   -1.4724
            28  C1c C    -1.7207    1.7069
            29  O1a O    -2.1276    1.0207
            30  C8y C     1.4586   -1.2483
            31  C1c C    -2.1276    1.9586
            32  C1a C    -1.3103    1.9276
            33  N5x N     1.8828   -1.4414
            34  C8x C     1.4897   -0.7931
            35  C1c C    -2.0828    2.3655
            36  O1a O    -2.5621    1.7966
            37  C8y C     2.1897   -1.0759
            38  O2x O     1.9552   -0.7000
            39  C2b C    -2.4759    2.6276
            40  C1a C    -1.6138    2.5103
            41  C1c C     2.6207   -1.1035
            42  C2c C    -2.3690    3.0517
            43  C1b C     2.8448   -1.5138
            44  C1a C     2.9000   -0.7276
            45  C2c C    -2.8414    3.2828
            46  C1a C    -1.9517    3.1690
            47  C1b C     2.5931   -1.9035
            48  C2b C    -2.8241    3.7483
            49  C1a C    -3.2483    3.0828
            50  N1b N     2.7862   -2.3276
            51  C2b C    -3.3483    4.0103
            52  C5a C     2.5517   -2.7172
            53  C2b C    -3.4517    4.4621
            54  C1c C     2.7586   -3.1448
            55  O5a O     2.0862   -2.7069
            56  C2c C    -3.8931    4.5966
            57  C1c C     3.2172   -3.1724
            58  O1a O     2.4931   -3.5379
            59  C2b C    -3.8345    5.1793
            60  C1a C    -4.4897    4.4034
            61  C1c C     3.4241   -3.5690
            62  O1a O     3.4690   -2.7759
            63  C3b C    -3.3483    5.4414
            64  C1b C     3.8931   -3.6103
            65  N1c N     3.1828   -3.9586
            66  N3a N    -2.8241    5.7448
            67  O2a O     4.1103   -4.0000
            68  C1a C     2.7276   -3.9414
            69  C1a C     3.3655   -4.3828
            70  C1a C     4.5655   -4.0310
BOND        72
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1 #Down
            13   10  14 1
            14   10  15 1 #Down
            15   11  16 1 #Up
            16   12  17 1
            17   12  18 1 #Up
            18   13  19 1
            19   14  20 1 #Down
            20   15  21 1
            21   17  22 1
            22   18  23 1
            23   19  24 1
            24   19  25 1
            25   19  26 2
            26   21  27 2
            27   22  28 1
            28   22  29 1 #Down
            29   27  30 1
            30   28  31 1
            31   28  32 1 #Down
            32   30  33 1
            33   30  34 2
            34   31  35 1
            35   31  36 1 #Down
            36   33  37 2
            37   34  38 1
            38   35  39 1
            39   35  40 1 #Up
            40   37  41 1
            41   39  42 2
            42   41  43 1
            43   41  44 1 #Up
            44   42  45 1
            45   42  46 1
            46   43  47 1
            47   45  48 2
            48   45  49 1
            49   47  50 1
            50   48  51 1
            51   50  52 1
            52   51  53 2
            53   52  54 1
            54   52  55 2
            55   53  56 1
            56   54  57 1
            57   54  58 1 #Down
            58   56  59 2
            59   56  60 1
            60   57  61 1
            61   57  62 1 #Up
            62   59  63 1
            63   61  64 1
            64   61  65 1 #Down
            65   63  66 3
            66   64  67 1
            67   65  68 1
            68   65  69 1
            69   67  70 1
            70    6   7 1
            71   11  14 1
            72   37  38 1


entry: C05371
name: --- - Microcystin-LR
formula: C49H74N10O12
kcf:
ATOM        71
            1   C1y C    13.7315   -7.6276
            2   C1b C    14.4427   -8.0344
            3   C1c C    14.4445   -8.8510
            4   C1a C    15.1516   -9.2578
            5   C1a C    13.7351   -9.2609
            6   C8x C     0.9513   -5.2312
            7   C8x C     0.2495   -5.6650
            8   C8x C     0.2752   -6.4911
            9   C8x C     1.0004   -6.8798
            10  C8y C     1.7022   -6.4461
            11  C8x C     1.6787   -5.6235
            12  C1b C     2.4042   -6.8500
            13  C1c C     3.1083   -6.4417
            14  C1c C     3.8167   -6.8458
            15  C2b C     4.5208   -6.4375
            16  C2c C     5.2250   -6.8417
            17  C2b C     5.9333   -6.4333
            18  C2b C     6.6375   -6.8375
            19  C1y C     7.3417   -6.4292
            20  N1x N     8.0458   -6.8333
            21  O2a O     3.1065   -5.6250
            22  C1a C     3.8185   -7.6625
            23  C1a C     5.2268   -7.6583
            24  C1y C     7.3399   -5.6125
            25  C5x C     8.0451   -5.2026
            26  C5x C     8.0485   -7.6500
            27  C1y C     8.7601   -8.0560
            28  O5x O     7.3437   -8.0606
            29  C1b C     8.7627   -8.8727
            30  N1x N     9.4649   -7.6454
            31  C1b C     8.0537   -9.2833
            32  C1b C     8.0564  -10.1000
            33  N1b N     7.3516  -10.5106
            34  C2c C     7.3542  -11.3273
            35  N2a N     6.6494  -11.7379
            36  N1a N     8.0616  -11.7333
            37  C5x C    10.1724   -8.0515
            38  C1y C    10.8813   -7.6409
            39  O5x O    10.1750   -8.8681
            40  C1y C    11.5888   -8.0469
            41  C1a C    10.8787   -6.8242
            42  C6a C    11.5914   -8.8636
            43  O6a O    12.2989   -9.2696
            44  O6a O    10.8866   -9.2742
            45  C1a C     3.8159   -5.2151
            46  N1x N    12.3021   -7.6324
            47  C5x C    13.0177   -8.0428
            48  O5x O    13.0201   -8.8678
            49  N1x N    14.4620   -6.6866
            50  C1a C     6.6243   -5.2018
            51  O5x O     8.7608   -5.6130
            52  N1x N     8.0427   -4.3776
            53  C1y C     8.7560   -3.9630
            54  C6a C     8.7536   -3.1380
            55  C1x C     9.4667   -4.3708
            56  C1x C    10.1792   -3.9583
            57  C5x C    10.8917   -4.3667
            58  N1y N    11.6042   -3.9542
            59  C2y C    12.3167   -4.3625
            60  C5x C    13.0292   -3.9500
            61  N1x N    13.7417   -4.3583
            62  O5x O    10.8935   -5.1917
            63  C1a C    11.6024   -3.1292
            64  C2a C    12.3185   -5.1875
            65  O5x O    13.0274   -3.1250
            66  C1y C    13.7435   -5.1833
            67  C1a C    13.1632   -5.8932
            68  C5x C    14.4589   -5.5943
            69  O5x O    15.1724   -5.1802
            70  O6a O     9.4668   -2.7235
            71  O6a O     8.0379   -2.7276
BOND        72
            1     8   9 2
            2    30  37 1
            3    18  19 1
            4    37  38 1
            5     9  10 1
            6    37  39 2
            7    19  20 1
            8    38  40 1
            9    10  11 2
            10   38  41 1 #Up
            11   13  21 1 #Down
            12   40  42 1 #Up
            13   11   6 1
            14   42  43 1
            15   14  22 1 #Down
            16   42  44 2
            17    1   2 1 #Up
            18   21  45 1
            19   16  23 1
            20   10  12 1
            21   40  46 1
            22   19  24 1
            23   46  47 1
            24   47   1 1
            25    3   4 1
            26   47  48 2
            27   24  25 1
            28    1  49 1
            29   12  13 1
            30   24  50 1 #Down
            31   20  26 1
            32   25  51 2
            33   25  52 1
            34   26  27 1
            35   52  53 1
            36   13  14 1
            37   53  54 1 #Up
            38   26  28 2
            39   53  55 1
            40    3   5 1
            41   55  56 1
            42   27  29 1 #Up
            43   56  57 1
            44   14  15 1
            45   57  58 1
            46   27  30 1
            47   58  59 1
            48    2   3 1
            49   59  60 1
            50   29  31 1
            51   60  61 1
            52   15  16 2
            53   57  62 2
            54   31  32 1
            55   58  63 1
            56    6   7 2
            57   59  64 2
            58   32  33 1
            59   60  65 2
            60   16  17 1
            61   61  66 1
            62   33  34 1
            63   66  67 1 #Up
            64    7   8 1
            65   66  68 1
            66   68  49 1
            67   34  35 2
            68   68  69 2
            69   17  18 2
            70   54  70 1
            71   34  36 1
            72   54  71 2


entry: C05372
name: --- - Tautomycin
formula: C41H66O13
kcf:
ATOM        54
            1   C1z C     3.0552   -0.2931
            2   O2x O     2.7862    0.2207
            3   O2x O     3.3379    0.2310
            4   C1x C     2.7103   -0.8207
            5   C1x C     3.3138   -0.8138
            6   C1y C     2.1862    0.2448
            7   C1y C     3.9517    0.2207
            8   C1x C     2.1345   -0.7966
            9   C1x C     3.9000   -0.8207
            10  C1y C     1.8655   -0.2552
            11  C1c C     1.9138    0.7862
            12  C1y C     4.2310   -0.2931
            13  C1b C     4.2724    0.7138
            14  C1a C     1.2414   -0.2552
            15  C1b C     1.3035    0.8345
            16  C1a C     2.2448    1.3035
            17  C1a C     4.8345   -0.2931
            18  C1b C     4.8828    0.6897
            19  C1b C     1.0345    1.3517
            20  C1c C     5.1897    1.2034
            21  C1c C     0.4207    1.3759
            22  C5a C     5.7897    1.1897
            23  C1a C     4.9448    1.7310
            24  C1c C     0.0862    0.8759
            25  O1a O     0.1345    1.9172
            26  C1a C     6.1103    1.6965
            27  O5a O     6.1448    0.6759
            28  C5a C    -0.4862    0.9069
            29  C1a C     0.3586    0.3310
            30  C1b C    -0.8310    0.3931
            31  O5a O    -0.7207    1.5103
            32  C1c C    -1.4345    0.4172
            33  C1c C    -1.7655   -0.0828
            34  O1a O    -1.6931    0.9828
            35  C1c C    -2.4000   -0.0483
            36  O2a O    -1.4931   -0.6379
            37  O7a O    -2.7345   -0.5517
            38  C1c C    -2.6724    0.5034
            39  C1a C    -1.8379   -1.1517
            40  C7a C    -3.3586   -0.4759
            41  C1a C    -3.2897    0.6414
            42  C1a C    -2.5517    1.0690
            43  C1b C    -3.7172   -0.9690
            44  O7a O    -3.6138    0.0862
            45  C1c C    -4.3276   -0.8966
            46  C2y C    -4.7069   -1.3862
            47  O1a O    -4.5724   -0.3276
            48  C2y C    -5.3448   -1.3862
            49  C7x C    -4.5138   -1.9724
            50  C7x C    -5.5276   -1.9862
            51  C1a C    -5.7138   -0.8966
            52  O7x O    -5.0276   -2.3517
            53  O7x O    -3.9103   -2.1586
            54  O7x O    -6.1310   -2.1931
BOND        56
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     1   5 1
            5     6   2 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1 #Up
            13   10  14 1 #Down
            14   11  15 1
            15   11  16 1 #Up
            16   12  17 1 #Down
            17   13  18 1
            18   15  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1 #Down
            23   21  24 1
            24   21  25 1 #Up
            25   22  26 1
            26   22  27 2
            27   24  28 1
            28   24  29 1 #Down
            29   28  30 1
            30   28  31 2
            31   30  32 1
            32   32  33 1
            33   32  34 1 #Down
            34   33  35 1
            35   33  36 1 #Up
            36   35  37 1
            37   35  38 1 #Down
            38   36  39 1
            39   37  40 1
            40   38  41 1
            41   38  42 1
            42   40  43 1
            43   40  44 2
            44   43  45 1
            45   45  46 1
            46   45  47 1 #Down
            47   46  48 2
            48   46  49 1
            49   48  50 1
            50   48  51 1
            51   49  52 1
            52   49  53 2
            53   50  54 2
            54    8  10 1
            55    9  12 1
            56   50  52 1


entry: C05374
name: --- - N-Acetyl-D-glucosamine 4-sulfate
formula: C8H15NO9S
kcf:
ATOM        19
            1   C1y C    -0.4517    0.0207
            2   C1y C    -0.4517    0.7724
            3   C1y C     0.2000   -0.3552
            4   O2a O    -1.1069   -0.3517
            5   O2x O     0.2000    1.1483
            6   C1b C    -1.0552    1.3310
            7   C1y C     0.8517    0.0207
            8   O1a O     0.2000   -1.1035
            9   S4a S    -1.8586   -0.3483
            10  C1y C     0.8517    0.7724
            11  O1a O    -2.2655    1.2034
            12  N1b N     1.5483   -0.4448
            13  O1d O    -1.8586    0.4000
            14  O3c O    -2.6103   -0.3483
            15  O3c O    -1.8655   -1.1000
            16  O1a O     1.5035    1.1483
            17  C5a C     2.5069   -0.8034
            18  C1a C     2.5207   -1.5517
            19  O5a O     3.1448   -0.4069
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1 #Down
            12    9  13 1
            13    9  14 2
            14    9  15 2
            15   10  16 1 #Up
            16   12  17 1
            17   17  18 1
            18   17  19 2
            19    7  10 1


entry: C05375
name: --- - 2-Hydroxy-2-hydropyrone-4,6-dicarboxylate
formula: C7H6O6
kcf:
ATOM        13
            1   C2y C     0.3034    0.6448
            2   C2x C    -0.4034    0.2379
            3   C2x C     1.0103    0.2379
            4   C6a C     0.2966    1.4793
            5   C2y C    -0.4034   -0.5897
            6   C1y C     1.0103   -0.5897
            7   O6a O    -0.4241    1.8966
            8   O6a O     0.8862    2.0655
            9   O2x O     0.3034   -0.9931
            10  C6a C    -1.1241   -1.0000
            11  O1a O     1.7241   -1.0035
            12  O6a O    -1.3414   -1.8035
            13  O6a O    -1.8483   -0.5862
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11   10  12 1
            12   10  13 2
            13    6   9 1


entry: C05376
name: --- - Biochanin A-beta-D-glucoside - Biochanin A 7-O-beta-D-glucoside
formula: C22H22O10
kcf:
ATOM        32
            1   C8y C    17.8542   -0.4583
            2   C8x C    17.8542   -1.2833
            3   C8y C    18.5704   -1.6958
            4   C8x C    18.5704   -0.0458
            5   C8y C    19.2824   -0.4583
            6   C8y C    19.2788   -1.2833
            7   C8y C    19.9915   -1.6989
            8   C8y C    20.7078   -1.2894
            9   C8x C    20.7113   -0.4644
            10  O2x O    19.9986   -0.0489
            11  C8y C    21.4205   -1.7050
            12  C8x C    21.4128   -2.5291
            13  C8x C    22.1255   -2.9446
            14  C8y C    22.8417   -2.5352
            15  C8x C    22.8452   -1.7102
            16  C8x C    22.1325   -1.2946
            17  O5x O    19.9880   -2.5239
            18  O2a O    23.5544   -2.9507
            19  C1a C    24.2706   -2.5413
            20  O1a O    18.5723   -2.5208
            21  O2a O    17.1399   -0.0455
            22  C1y C    16.4252   -0.4576
            23  O2x O    15.7144   -0.0464
            24  C1y C    14.9997   -0.4585
            25  C1y C    14.9992   -1.2835
            26  C1y C    15.7135   -1.6964
            27  C1y C    16.4282   -1.2843
            28  C1b C    14.2854   -0.0457
            29  O1a O    14.2846   -1.6957
            30  O1a O    15.7131   -2.5214
            31  O1a O    17.1433   -1.6957
            32  O1a O    13.5707   -0.4578
BOND        35
            1    14  15 1
            2    15  16 2
            3    16  11 1
            4     5   6 1
            5     7  17 2
            6     6   7 1
            7    14  18 1
            8     7   8 1
            9    18  19 1
            10    8   9 2
            11    3  20 1
            12    9  10 1
            13    1  21 1
            14   10   5 1
            15   22  21 1 #Up
            16    8  11 1
            17    1   2 2
            18    2   3 1
            19    3   6 2
            20   22  23 1
            21   23  24 1
            22   24  25 1
            23   25  26 1
            24   26  27 1
            25   27  22 1
            26    5   4 2
            27   24  28 1 #Up
            28    4   1 1
            29   25  29 1 #Down
            30   11  12 2
            31   26  30 1 #Up
            32   12  13 1
            33   27  31 1 #Down
            34   13  14 2
            35   28  32 1


entry: C05377
name: --- - Menadione - Vitamin K3 - 2-Methyl-1,4-naphthoquinone
formula: C11H8O2
kcf:
ATOM        13
            1   C8y C    -0.2793    0.3517
            2   C8y C    -0.2793   -0.4793
            3   C5x C     0.4379    0.7724
            4   C8x C    -0.9966    0.7586
            5   C5x C     0.4448   -0.8966
            6   C8x C    -0.9966   -0.9000
            7   C2y C     1.1655    0.3552
            8   O5x O     0.4345    1.5931
            9   C8x C    -1.7103    0.3517
            10  C2x C     1.1690   -0.4828
            11  O5x O     0.4448   -1.7172
            12  C8x C    -1.7103   -0.4793
            13  C1a C     1.8759    0.7690
BOND        14
            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    7  10 2
            14    9  12 1


entry: C05378
name: --- - beta-D-Fructose 1,6-bisphosphate
formula: C6H14O12P2
kcf:
ATOM        20
            1   C1z C     0.6034    0.2034
            2   O2x O    -0.0828    0.7000
            3   C1y C     0.3552   -0.5621
            4   C1b C     1.1828    0.7966
            5   O1a O     1.3621   -0.0724
            6   C1y C    -0.7483    0.2207
            7   C1y C    -0.4828   -0.5621
            8   O1a O     0.8414   -1.2379
            9   O2b O     1.9379    0.4483
            10  C1b C    -1.5414    0.4690
            11  O1a O    -0.9655   -1.2414
            12  P1b P     2.7621    0.4483
            13  O2b O    -2.0345   -0.1966
            14  O1c O     2.7552   -0.3759
            15  O1c O     3.5862    0.4483
            16  O3b O     2.7552    1.2759
            17  P1b P    -2.8655   -0.1931
            18  O1c O    -3.6897   -0.1862
            19  O1c O    -2.8690   -1.0172
            20  O3b O    -2.8690    0.6345
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     6  10 1 #Up
            10    7  11 1 #Down
            11    9  12 1
            12   10  13 1
            13   12  14 1
            14   12  15 1
            15   12  16 2
            16   13  17 1
            17   17  18 1
            18   17  19 1
            19   17  20 2
            20    6   7 1


entry: C05379
name: --- - Oxalosuccinate - Oxalosuccinic acid
formula: C6H6O7
kcf:
ATOM        13
            1   C1c C     0.0586    0.2207
            2   C5a C    -0.2172   -0.8069
            3   C1b C    -0.8586    0.7483
            4   C6a C     1.1207    0.2207
            5   C6a C     0.0552   -1.8310
            6   O5a O    -1.2793   -0.8069
            7   C6a C    -0.8552    1.8103
            8   O6a O     1.6517   -0.7000
            9   O6a O     1.6517    1.1414
            10  O6a O    -0.6966   -2.5759
            11  O6a O     1.0759   -2.1069
            12  O6a O     0.0690    2.3379
            13  O6a O    -1.7724    2.3448
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    7  12 1
            12    7  13 2


entry: C05380
name: --- - Nicotinurate - Nicotinuric acid - Nicotinylglycine
formula: C8H8N2O3
kcf:
ATOM        13
            1   C8y C    -0.8000    0.9345
            2   C5a C     0.5793    1.6276
            3   C8x C    -2.0345    1.6448
            4   C8x C    -0.8000   -0.4897
            5   N1b N     1.9414    0.9414
            6   O5a O     0.5621    2.7241
            7   C8x C    -3.2621    0.9345
            8   N5x N    -2.0345   -1.2000
            9   C1b C     1.5690   -0.4310
            10  C8x C    -3.2621   -0.4897
            11  C6a C     2.2793   -1.6586
            12  O6a O     1.5690   -2.8828
            13  O6a O     3.6966   -1.6552
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 2
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   11  12 1
            12   11  13 2
            13    8  10 2


entry: C05381
name: --- - 3-Carboxy-1-hydroxypropyl-ThPP
formula: C16H26N4O10P2S
kcf:
ATOM        33
            1   N4y N    -1.1483    0.0172
            2   C8y C    -0.4552    0.4621
            3   C8y C    -0.9345   -0.7793
            4   C1b C    -1.8621    0.4310
            5   S2x S     0.1862   -0.0517
            6   C1c C    -0.0414    1.1828
            7   C8y C    -0.1138   -0.8207
            8   C1a C    -1.4552   -1.4241
            9   C8y C    -2.5828    0.0207
            10  C1b C    -0.4586    1.9000
            11  O1a O     0.7862    1.1828
            12  C1b C     0.6034   -1.2310
            13  C8y C    -3.2931    0.4310
            14  C8x C    -2.5828   -0.8103
            15  C1b C    -0.0483    2.6138
            16  C1b C     1.3207   -0.8138
            17  N5x N    -4.0138    0.0207
            18  N1a N    -3.2931    1.2621
            19  N5x N    -3.2931   -1.2276
            20  C6a C    -0.4655    3.3310
            21  O2b O     2.0345   -1.2276
            22  C8y C    -4.0138   -0.8103
            23  O6a O    -0.0517    4.0448
            24  O6a O    -1.2931    3.3310
            25  P1b P     2.8655   -1.2276
            26  C1a C    -4.7310   -1.2276
            27  O2c O     3.6931   -1.2276
            28  O1c O     2.8621   -2.0552
            29  O3b O     2.8621   -0.3966
            30  P1b P     4.5241   -1.2276
            31  O1c O     5.3517   -1.2276
            32  O1c O     4.5207   -2.0552
            33  O3b O     4.5207   -0.3966
BOND        34
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     6  10 1
            10    6  11 1
            11    7  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   13  17 2
            17   13  18 1
            18   14  19 1
            19   15  20 1
            20   16  21 1
            21   17  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   22  26 1
            26   25  27 1
            27   25  28 1
            28   25  29 2
            29   27  30 1
            30   30  31 1
            31   30  32 1
            32   30  33 2
            33    5   7 1
            34   19  22 2


entry: C05382
name: --- - D-Sedoheptulose 7-phosphate - D-altro-Heptulose 7-phosphate
formula: C7H15O10P
kcf:
ATOM        18
            1   C1c C    24.3978  -25.6190
            2   C1c C    24.3978  -27.0090
            3   C1c C    24.3978  -24.2222
            4   O1a O    25.7944  -25.6190
            5   C1c C    24.4485  -28.4058
            6   O1a O    25.7944  -27.0090
            7   C5a C    24.3978  -22.8322
            8   O1a O    23.0076  -24.2222
            9   C1b C    24.4485  -29.9112
            10  O1a O    25.7688  -28.4058
            11  C1b C    24.3978  -21.4354
            12  O5a O    25.7944  -22.8322
            13  O2b O    25.5830  -30.6095
            14  O1a O    25.6086  -20.7436
            15  P1b P    26.9732  -30.6095
            16  O1c O    26.9732  -29.2193
            17  O1c O    28.3634  -30.6095
            18  O3b O    26.9732  -32.0061
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     5   9 1
            9     5  10 1
            10    7  11 1
            11    7  12 2
            12    9  13 1
            13   11  14 1
            14   13  15 1
            15   15  16 1
            16   15  17 1
            17   15  18 2


entry: C05385
name: --- - D-Glucuronate 1-phosphate
formula: C6H11O10P
kcf:
ATOM        17
            1   C1y C     0.4138    0.3517
            2   O2x O    -0.3034    0.7690
            3   C1y C     0.4138   -0.4793
            4   O2b O     1.1310    0.7655
            5   C1y C    -1.0207    0.3517
            6   C1y C    -0.3034   -0.8897
            7   O1a O     1.1310   -0.8897
            8   P1b P     1.8483    0.3483
            9   C1y C    -1.0207   -0.4793
            10  C6a C    -1.7379    0.7690
            11  O1a O    -0.3034   -1.7207
            12  O1c O     2.5690    0.7655
            13  O1c O     1.2655   -0.2345
            14  O3b O     1.8483   -0.4793
            15  O1a O    -1.7379   -0.8931
            16  O6a O    -2.4586    0.3517
            17  O6a O    -1.7379    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 2
            14    9  15 1 #Down
            15   10  16 1
            16   10  17 2
            17    6   9 1


entry: C05386
name: --- - GDP-6-deoxy-L-mannose - GDP-L-rhamnose
formula: C16H25N5O15P2
kcf:
ATOM        38
            1   N4y N    31.7306  -17.7209
            2   C8y C    30.4120  -17.3047
            3   C1y C    31.1124  -20.0113
            4   C8x C    32.5382  -16.6169
            5   C8y C    30.4120  -15.9165
            6   N5x N    29.2069  -18.0049
            7   O2x O    29.9767  -19.1911
            8   C1y C    30.6959  -21.2983
            9   N5x N    31.7370  -15.4939
            10  C8y C    29.2069  -15.2289
            11  C8y C    28.0209  -17.3047
            12  C1y C    28.8789  -19.9861
            13  C1y C    29.3205  -21.2983
            14  O1a O    31.5098  -22.4026
            15  N4x N    28.0209  -15.9165
            16  O5x O    29.2069  -13.8598
            17  N1a N    26.8283  -17.9861
            18  C1b C    27.5666  -19.5697
            19  O1a O    28.5320  -22.4152
            20  O2b O    26.3740  -20.2448
            21  P1b P    25.0051  -20.2448
            22  O2c O    23.6295  -20.2448
            23  O1c O    24.9860  -21.6138
            24  O3b O    25.0113  -18.8757
            25  P1b P    22.2605  -20.2448
            26  O2b O    20.8850  -20.2510
            27  O1c O    22.2415  -21.6707
            28  O3b O    22.2668  -18.8757
            29  C1y C    19.6990  -20.9324
            30  C1y C    19.6990  -22.3016
            31  O2x O    18.5002  -20.2510
            32  C1y C    18.5002  -22.9893
            33  O1a O    20.8850  -22.9893
            34  C1y C    17.3078  -20.9324
            35  C1y C    17.3078  -22.3016
            36  O1a O    18.5064  -24.3647
            37  C1a C    16.1342  -20.2510
            38  O1a O    16.1342  -22.9893
BOND        41
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 1
            15   10  16 2
            16   11  17 1
            17   12  18 1 #Up
            18   13  19 1 #Down
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25   25  26 1
            26   25  27 1
            27   25  28 2
            28   29  26 1 #Up
            29   29  30 1
            30   29  31 1
            31   30  32 1
            32   30  33 1 #Down
            33   31  34 1
            34   32  35 1
            35   32  36 1 #Down
            36   34  37 1 #Down
            37   35  38 1 #Up
            38    5   9 1
            39   11  15 1
            40   12  13 1
            41   34  35 1


entry: C05394
name: --- - 3-Keto-beta-D-galactose
formula: C6H10O6
kcf:
ATOM        12
            1   C1y C    -0.4966    0.4793
            2   C1y C    -0.4966   -0.2690
            3   O2x O     0.1517    0.8517
            4   C1b C    -1.1379    0.8517
            5   C5x C     0.1517   -0.6483
            6   O1a O    -1.1379   -0.6483
            7   C1y C     0.8069    0.4793
            8   O1a O    -1.7138    0.3690
            9   C1y C     0.8069   -0.2690
            10  O5x O     0.1517   -1.3966
            11  O1a O     1.4586    0.8517
            12  O1a O     1.4586   -0.6483
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    7  11 1 #Up
            11    9  12 1 #Down
            12    7   9 1


entry: C05396
name: --- - Lactose 6-phosphate
formula: C12H23O14P
kcf:
ATOM        27
            1   C1y C     1.5448    0.5931
            2   C1y C     1.5448    1.4207
            3   O2a O     0.8276    0.1828
            4   C1y C     2.2552    0.1828
            5   O2x O     2.2552    1.8379
            6   C1b C     0.8276    1.8379
            7   C1y C     0.1069   -0.2345
            8   C1y C     2.9793    0.5931
            9   O1a O     2.2552   -0.6448
            10  C1y C     2.9793    1.4207
            11  O1a O     0.1966    1.2966
            12  O2x O    -0.6138    0.1828
            13  C1y C     0.1069   -1.0621
            14  O1a O     3.6897    0.1828
            15  O1a O     3.6897    1.8379
            16  C1y C    -1.3276   -0.2345
            17  C1y C    -0.6138   -1.4759
            18  O1a O     0.8241   -1.4759
            19  C1y C    -1.3276   -1.0621
            20  C1b C    -2.0414    0.1828
            21  O1a O    -0.6103   -2.3034
            22  O1a O    -2.0414   -1.4759
            23  O2b O    -2.6724   -0.3552
            24  P1b P    -3.5000   -0.3552
            25  O1c O    -3.5069   -1.1793
            26  O1c O    -4.3276   -0.3552
            27  O3b O    -3.5069    0.4724
BOND        28
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Either
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   16  19 1
            19   16  20 1 #Up
            20   17  21 1 #Up
            21   19  22 1 #Up
            22   20  23 1
            23   23  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27    8  10 1
            28   17  19 1


entry: C05399
name: --- - Melibiitol
formula: C12H24O11
kcf:
ATOM        23
            1   C1y C     1.7069    0.1655
            2   C1y C     1.7069   -0.6655
            3   O2x O     2.4241    0.5828
            4   C1b C     0.9897    0.5759
            5   C1y C     2.4241   -1.0759
            6   O1a O     0.9931   -1.0828
            7   C1y C     3.1414    0.1655
            8   O2a O     0.2759    0.1655
            9   C1y C     3.1414   -0.6655
            10  O1a O     2.4276   -1.9035
            11  O1a O     3.8621    0.5828
            12  C1b C    -0.4379    0.5759
            13  O1a O     3.8552   -1.0759
            14  C1c C    -1.1517    0.1655
            15  C1c C    -1.8690    0.5759
            16  O1a O    -1.1517   -0.6621
            17  C1c C    -2.5828    0.1621
            18  O1a O    -1.8690    1.3966
            19  C1c C    -3.2966    0.5759
            20  O1a O    -2.5828   -0.6621
            21  C1b C    -4.0103    0.1621
            22  O1a O    -3.2966    1.3966
            23  O1a O    -4.7241    0.5724
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Down
            11    8  12 1
            12    9  13 1 #Down
            13   12  14 1
            14   14  15 1
            15   14  16 1 #Down
            16   15  17 1
            17   15  18 1 #Down
            18   17  19 1
            19   17  20 1 #Down
            20   19  21 1
            21   19  22 1 #Up
            22   21  23 1
            23    7   9 1


entry: C05400
name: --- - Epimelibiose
formula: C12H22O11
kcf:
ATOM        23
            1   C1y C    -0.9034    0.3414
            2   O2x O    -1.6207    0.7586
            3   O2a O    -0.1862    0.7552
            4   C1y C    -0.9034   -0.4897
            5   C1y C    -2.3414    0.3414
            6   C1b C     0.5310    1.1690
            7   C1y C    -1.6207   -0.9000
            8   O1a O    -0.1897   -0.9000
            9   C1y C    -2.3414   -0.4897
            10  C1b C    -3.0552    0.7517
            11  C1y C     1.2448    0.7586
            12  O1a O    -1.6172   -1.7276
            13  O1a O    -3.0552   -0.9034
            14  O1a O    -3.7690    0.3414
            15  C1y C     1.2448   -0.0724
            16  O2x O     1.9655    1.1724
            17  C1y C     1.9655   -0.4862
            18  O1a O     0.5310   -0.4862
            19  C1y C     2.6793    0.7586
            20  C1y C     2.6793   -0.0724
            21  O1a O     1.9655   -1.3103
            22  O1a O     3.4000    1.1724
            23  O1a O     3.3966   -0.4862
BOND        24
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Up
            8     5   9 1
            9     5  10 1 #Up
            10   11   6 1 #Up
            11    7  12 1 #Up
            12    9  13 1 #Down
            13   10  14 1
            14   11  15 1
            15   11  16 1
            16   15  17 1
            17   15  18 1 #Up
            18   16  19 1
            19   17  20 1
            20   17  21 1 #Up
            21   19  22 1 #Down
            22   20  23 1 #Down
            23    7   9 1
            24   19  20 1


entry: C05401
name: --- - 3-beta-D-Galactosyl-sn-glycerol - Galactosylglycerol
formula: C9H18O8
kcf:
ATOM        17
            1   C1y C    15.9197  -15.2169
            2   C1y C    15.9197  -16.6175
            3   O2x O    17.1335  -14.4700
            4   C1b C    14.7059  -14.5167
            5   C1y C    17.1335  -17.2710
            6   O1a O    14.7059  -17.2710
            7   C1y C    18.3473  -15.2169
            8   C1y C    18.3473  -16.6175
            9   O1a O    17.1335  -18.6716
            10  O2a O    19.5611  -14.4700
            11  O1a O    19.5611  -17.2710
            12  O1a O    13.4921  -15.2169
            13  O1a O    24.4163  -14.4700
            14  C1b C    23.2025  -13.7697
            15  C1c C    21.9887  -14.4700
            16  C1b C    20.7749  -13.7697
            17  O1a O    21.9887  -15.8705
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     5   8 1
            8     5   9 1 #Up
            9     7  10 1 #Up
            10    8  11 1 #Down
            11    7   8 1
            12    4  12 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 1
            17   16  10 1


entry: C05402
name: --- - Melibiose - 6-O-(alpha-D-Galactopyranosyl)-D-glucopyranose - D-Gal-alpha1->6D-Glucose
formula: C12H22O11
kcf:
ATOM        23
            1   C1y C    -0.8517    0.3241
            2   O2x O    -1.5310    0.7103
            3   O2a O    -0.1793    0.7172
            4   C1y C    -0.8517   -0.4552
            5   C1y C    -2.2069    0.3241
            6   C1b C     0.4931    1.1069
            7   C1y C    -1.5310   -0.8448
            8   O1a O    -0.1759   -0.8448
            9   C1y C    -2.2069   -0.4552
            10  C1b C    -2.8690    0.7103
            11  C1y C     1.1690    0.7172
            12  O1a O    -1.5310   -1.6241
            13  O1a O    -2.8690   -0.8448
            14  O1a O    -3.4655    0.2103
            15  C1y C     1.1690   -0.0586
            16  O2x O     1.8379    1.1069
            17  C1y C     1.8379   -0.4483
            18  O1a O     0.4966   -0.4448
            19  C1y C     2.5172    0.7207
            20  C1y C     2.5172   -0.0586
            21  O1a O     1.8379   -1.2276
            22  O1a O     3.1966    1.1138
            23  O1a O     3.1931   -0.4483
BOND        24
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10   11   6 1 #Up
            11    7  12 1 #Up
            12    9  13 1 #Up
            13   10  14 1
            14   11  15 1
            15   11  16 1
            16   15  17 1
            17   15  18 1 #Down
            18   16  19 1
            19   17  20 1
            20   17  21 1 #Up
            21   19  22 1 #Either
            22   20  23 1 #Down
            23    7   9 1
            24   19  20 1


entry: C05403
name: --- - 3-Ketolactose
formula: C12H20O11
kcf:
ATOM        23
            1   C1y C     0.9000    0.5310
            2   C1y C     0.9000    1.3586
            3   O2a O     0.1828    0.1207
            4   C1y C     1.6103    0.1207
            5   O2x O     1.6103    1.7759
            6   C1b C     0.1828    1.7759
            7   C1y C    -0.5379   -0.2966
            8   C1y C     2.3310    0.5310
            9   O1a O     1.6103   -0.7069
            10  C1y C     2.3310    1.3586
            11  O1a O    -0.4483    1.2379
            12  O2x O    -1.2586    0.1207
            13  C1y C    -0.5379   -1.1241
            14  O1a O     3.0448    0.1207
            15  O1a O     3.0448    1.7759
            16  C1y C    -1.9724   -0.2966
            17  C5x C    -1.2586   -1.5379
            18  O1a O     0.1793   -1.5379
            19  C1y C    -1.9724   -1.1241
            20  C1b C    -2.6862    0.1207
            21  O5x O    -1.2552   -2.3655
            22  O1a O    -2.6862   -1.5379
            23  O1a O    -3.3172   -0.4172
BOND        24
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Either
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   16  19 1
            19   16  20 1 #Up
            20   17  21 2
            21   19  22 1 #Up
            22   20  23 1
            23    8  10 1
            24   17  19 1


entry: C05404
name: --- - D-Gal alpha 1->6D-Gal alpha 1->6D-Glucose - D-Gal-alpha1->6D-Gal-alpha1->6D-Glucose
formula: C18H32O16
kcf:
ATOM        34
            1   C1y C    -0.5448    0.5552
            2   O2x O     0.1724    0.9690
            3   C1b C    -1.2586    0.9690
            4   C1y C    -0.5448   -0.2690
            5   C1y C     0.8828    0.5552
            6   O2a O    -1.9724    0.5586
            7   C1y C     0.1724   -0.6828
            8   O1a O    -1.2586   -0.6828
            9   O2a O     1.5966    0.9655
            10  C1y C     0.8828   -0.2690
            11  C1y C    -2.6931    0.1448
            12  O1a O     0.1724   -1.5069
            13  C1b C     2.3069    1.3793
            14  O1a O     1.5966   -0.6793
            15  O2x O    -3.4034    0.5552
            16  C1y C    -2.6931   -0.6828
            17  C1y C     3.0241    0.9724
            18  C1y C    -4.1207    0.1448
            19  C1y C    -3.4034   -1.0931
            20  O1a O    -1.9759   -1.0931
            21  C1y C     3.0276    0.1483
            22  O2x O     3.7345    1.3862
            23  C1y C    -4.1207   -0.6828
            24  C1b C    -4.8345    0.5552
            25  O1a O    -3.4034   -1.9172
            26  C1y C     3.7414   -0.2621
            27  O1a O     2.3138   -0.2690
            28  C1y C     4.4517    0.9759
            29  O1a O    -4.8345   -1.0931
            30  O1a O    -5.5483    0.1448
            31  C1y C     4.4552    0.1517
            32  O1a O     3.7414   -1.0862
            33  O1a O     5.1655    1.3931
            34  O1a O     5.1724   -0.2586
BOND        36
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Up
            8     5   9 1 #Down
            9     5  10 1
            10   11   6 1 #Down
            11    7  12 1 #Up
            12    9  13 1
            13   10  14 1 #Down
            14   11  15 1
            15   11  16 1
            16   17  13 1 #Up
            17   15  18 1
            18   16  19 1
            19   16  20 1 #Down
            20   17  21 1
            21   17  22 1
            22   18  23 1
            23   18  24 1 #Up
            24   19  25 1 #Up
            25   21  26 1
            26   21  27 1 #Down
            27   22  28 1
            28   23  29 1 #Up
            29   24  30 1
            30   26  31 1
            31   26  32 1 #Up
            32   28  33 1 #Either
            33   31  34 1 #Down
            34    7  10 1
            35   19  23 1
            36   28  31 1


entry: C05405
name: --- - L-Arabinono-1,5-lactone
formula: C5H8O5
kcf:
ATOM        10
            1   C1y C     4.5557  -12.5533
            2   C1y C     5.2707  -12.1434
            3   C1y C     3.8366  -12.1434
            4   O1a O     4.5447  -13.3842
            5   C7x C     5.2707  -11.3083
            6   O1a O     5.9822  -12.5533
            7   C1x C     3.8366  -11.3083
            8   O1a O     3.1141  -12.5499
            9   O7x O     4.5557  -10.8949
            10  O7x O     5.9822  -10.8915
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Up
            8     5   9 1
            9     5  10 2
            10    7   9 1


entry: C05410
name: --- - Gulono-1,4-lactone
formula: C6H10O6
kcf:
ATOM        12
            1   C1y C    -0.0207   -0.4069
            2   C1y C    -0.1172    0.4448
            3   O7x O     1.1793   -0.3034
            4   C1c C    -0.7655   -0.6793
            5   C1y C     0.5345    0.8207
            6   O1a O    -0.7655    0.8207
            7   C7x C     1.1828    0.4448
            8   C1b C    -0.7655   -1.4276
            9   O1a O    -1.4138   -0.3034
            10  O1a O     0.5345    1.5724
            11  O7x O     1.8310    0.8241
            12  O1a O    -1.4138   -1.8035
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10    7  11 2
            11    8  12 1
            12    5   7 1


entry: C05411
name: --- - L-Xylonate
formula: C5H10O6
kcf:
ATOM        11
            1   C1c C    -0.2310    0.2931
            2   C1c C    -0.2345   -1.0035
            3   C1c C    -0.2241    1.5897
            4   O1a O    -1.5241    0.2931
            5   C6a C    -0.2379   -2.3000
            6   O1a O     1.1862   -0.9862
            7   C1b C    -0.2207    2.8828
            8   O1a O     1.0690    1.5897
            9   O6a O    -1.3621   -2.9414
            10  O6a O     0.8828   -2.9483
            11  O1a O     0.9000    3.5345
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     5   9 1
            9     5  10 2
            10    7  11 1


entry: C05412
name: --- - L-Lyxonate
formula: C5H10O6
kcf:
ATOM        11
            1   C1c C     0.0172    0.2931
            2   C1c C     0.0138   -1.0000
            3   C1c C     0.0207    1.5897
            4   O1a O    -1.2793    0.2931
            5   C6a C     0.0103   -2.2966
            6   O1a O    -1.2828   -1.0000
            7   C1b C     0.0241    2.8862
            8   O1a O     1.3172    1.5897
            9   O6a O    -1.1138   -2.9414
            10  O6a O     1.1276   -2.9483
            11  O1a O     1.1448    3.5345
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     5   9 1
            9     5  10 2
            10    7  11 1


entry: C05413
name: --- - Phytoene
formula: C40H64
comment: carotenoid biosynthesis pathway: or 15-cis-phytoene (C05421)
kcf:
ATOM        40
            1   C1a C     7.7700  -11.4100
            2   C2c C     8.9824  -10.7100
            3   C2b C    10.1949  -11.4100
            4   C1b C    11.4073  -10.7100
            5   C1b C    12.6197  -11.4100
            6   C2c C    13.8322  -10.7100
            7   C2b C    15.0446  -11.4100
            8   C1b C    16.2570  -10.7100
            9   C1b C    17.4695  -11.4100
            10  C2c C    18.6819  -10.7100
            11  C2b C    19.8944  -11.4100
            12  C1b C    21.1068  -10.7100
            13  C1b C    22.3192  -11.4100
            14  C2c C    23.5317  -10.7100
            15  C2b C    24.7441  -11.4100
            16  C2b C    25.9565  -10.7100
            17  C2b C    27.1690  -11.4100
            18  C2b C    28.3814  -10.7100
            19  C2c C    29.5938  -11.4100
            20  C1b C    30.8063  -10.7100
            21  C1b C    32.0187  -11.4100
            22  C2b C    33.2311  -10.7100
            23  C2c C    34.4436  -11.4100
            24  C1b C    35.6560  -10.7100
            25  C1b C    36.8685  -11.4100
            26  C2b C    38.0809  -10.7100
            27  C2c C    39.2933  -11.4100
            28  C1b C    40.5058  -10.7100
            29  C1b C    41.7182  -11.4100
            30  C2b C    42.9306  -10.7100
            31  C1a C     8.9824   -9.3102
            32  C1a C    13.8322   -9.3103
            33  C1a C    18.6819   -9.3100
            34  C1a C    23.5317   -9.3100
            35  C1a C    29.5938  -12.8099
            36  C1a C    34.4436  -12.8100
            37  C1a C    39.2933  -12.8098
            38  C2c C    44.1275  -11.4012
            39  C1a C    45.3155  -10.7153
            40  C1a C    44.1276  -12.8097
BOND        39
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 2
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 2
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30    2  31 1
            31    6  32 1
            32   10  33 1
            33   14  34 1
            34   19  35 1
            35   23  36 1
            36   27  37 1
            37   30  38 2
            38   38  39 1
            39   38  40 1


entry: C05414
name: --- - Phytofluene
formula: C40H62
kcf:
ATOM        40
            1   C1a C     6.7255   -9.8780
            2   C2c C     7.9387   -9.1775
            3   C2b C     9.1521   -9.8780
            4   C1b C    10.3653   -9.1775
            5   C1b C    11.5786   -9.8780
            6   C2c C    12.7919   -9.1775
            7   C2b C    14.0052   -9.8780
            8   C1b C    15.2184   -9.1775
            9   C1b C    16.4318   -9.8780
            10  C2c C    17.6450   -9.1775
            11  C2b C    18.8584   -9.8780
            12  C2b C    20.0717   -9.1775
            13  C2b C    21.2849   -9.8780
            14  C2c C    22.4983   -9.1775
            15  C2b C    23.7115   -9.8780
            16  C2b C    24.9248   -9.1775
            17  C2b C    26.1381   -9.8780
            18  C2b C    27.3514   -9.1775
            19  C2c C    28.5646   -9.8780
            20  C1b C    29.7780   -9.1775
            21  C1b C    30.9912   -9.8780
            22  C2b C    32.2045   -9.1775
            23  C2c C    33.4178   -9.8780
            24  C1b C    34.6311   -9.1775
            25  C1b C    35.8444   -9.8780
            26  C2b C    37.0577   -9.1775
            27  C2c C    38.2709   -9.8780
            28  C1b C    39.4843   -9.1775
            29  C1b C    40.6976   -9.8780
            30  C2b C    41.9108   -9.1775
            31  C1a C     7.9387   -7.7768
            32  C1a C    12.7919   -7.7769
            33  C1a C    17.6450   -7.7766
            34  C1a C    22.4983   -7.7766
            35  C1a C    28.5646  -11.2789
            36  C1a C    33.4178  -11.2790
            37  C1a C    38.2709  -11.2788
            38  C2c C    43.1086   -9.8692
            39  C1a C    44.2974   -9.1828
            40  C1a C    43.1087  -11.2787
BOND        39
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 2
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 2
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30    2  31 1
            31    6  32 1
            32   10  33 1
            33   14  34 1
            34   19  35 1
            35   23  36 1
            36   27  37 1
            37   30  38 2
            38   38  39 1
            39   38  40 1


entry: C05416
name: --- - 5-Cholestene - Cholest-5-ene
formula: C27H46
kcf:
ATOM        27
            1   C1y C    -0.6379   -0.7690
            2   C1y C     0.0759   -0.3552
            3   C1y C    -1.3552   -0.3552
            4   C1x C    -0.6379   -1.6035
            5   C1z C     0.0759    0.4759
            6   C1x C     0.8621   -0.6103
            7   C1z C    -2.0690   -0.7690
            8   C1x C    -1.3552    0.4759
            9   C2x C    -1.3552   -2.0138
            10  C1y C     0.8621    0.7345
            11  C1x C    -0.6379    0.8862
            12  C1a C     0.2517    1.2897
            13  C1x C     1.3345    0.0655
            14  C2y C    -2.0690   -1.6035
            15  C1x C    -2.7862   -0.3552
            16  C1a C    -2.0690    0.0655
            17  C1c C     1.1276    1.5276
            18  C1x C    -2.7862   -2.0138
            19  C1x C    -3.5000   -0.7690
            20  C1b C     1.9310    1.6897
            21  C1a C     0.5655    2.1552
            22  C1x C    -3.5000   -1.6035
            23  C1b C     2.4724    1.0724
            24  C1b C     3.2690    1.2241
            25  C1c C     3.8000    0.5931
            26  C1a C     3.5138   -0.1828
            27  C1a C     4.6172    0.7448
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    7  16 1 #Up
            16   10  17 1
            17   14  18 1
            18   15  19 1
            19   17  20 1
            20   17  21 1 #Down
            21   18  22 1
            22   20  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   25  27 1
            27    8  11 1
            28    9  14 2
            29   10  13 1 #Up
            30   19  22 1


entry: C05417
name: --- - 5,6beta-Epoxy-5beta-cholestane
formula: C27H46O
kcf:
ATOM        28
            1   C1z C    -2.9172   -3.0621
            2   C1z C    -2.9172   -1.7862
            3   C1y C    -1.8138   -3.7103
            4   O2x O    -3.0207   -4.3483
            5   C1x C    -4.0207   -3.7103
            6   C1y C    -1.8138   -1.1310
            7   C1x C    -4.0207   -1.1310
            8   C1a C    -2.9035   -0.5517
            9   C1x C    -0.6828   -3.0621
            10  C1x C    -5.1241   -3.0621
            11  C1y C    -0.6828   -1.7862
            12  C1x C    -1.8345    0.1552
            13  C1x C    -5.1241   -1.7862
            14  C1y C     0.4207   -1.1310
            15  C1x C    -0.6828    0.7586
            16  C1z C     0.4207    0.1034
            17  C1x C     1.6241   -1.5483
            18  C1y C     1.5862    0.5517
            19  C1a C     0.4000    1.4621
            20  C1x C     2.3138   -0.4793
            21  C1c C     1.9517    1.7724
            22  C1b C     3.2034    2.0621
            23  C1a C     1.0517    2.7034
            24  C1b C     3.5862    3.3000
            25  C1b C     4.8759    3.6138
            26  C1c C     5.2379    4.8690
            27  C1a C     4.3724    5.7793
            28  C1a C     6.5103    5.1586
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 1
            13   11  14 1
            14   12  15 1
            15   14  16 1
            16   14  17 1
            17   16  18 1
            18   16  19 1 #Up
            19   17  20 1
            20   18  21 1
            21   21  22 1
            22   21  23 1 #Down
            23   22  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   26  28 1
            28    3   4 1
            29    9  11 1
            30   10  13 1
            31   15  16 1
            32   18  20 1 #Up


entry: C05418
name: --- - Cholesterol-5beta,6beta-epoxide - 5beta,6beta-Epoxycholestan-3beta-ol
formula: C27H46O2
kcf:
ATOM        29
            1   C1z C    -1.7759   -1.6310
            2   C1z C    -1.7759   -0.8241
            3   C1y C    -1.0724   -2.0345
            4   O2x O    -1.7931   -2.4035
            5   C1x C    -2.4690   -2.0345
            6   C1y C    -1.0724   -0.4207
            7   C1x C    -2.4690   -0.4207
            8   C1a C    -1.7828   -0.0138
            9   C1x C    -0.3759   -1.6310
            10  C1y C    -3.1724   -1.6310
            11  C1y C    -0.3724   -0.8241
            12  C1x C    -1.0724    0.3897
            13  C1x C    -3.1724   -0.8241
            14  O1a O    -3.8759   -2.0379
            15  C1y C     0.3310   -0.4207
            16  C1x C    -0.3724    0.7931
            17  C1z C     0.3310    0.3897
            18  C1x C     1.7310   -0.4207
            19  C1y C     1.0345    0.7931
            20  C1a C     0.3276    1.1966
            21  C1x C     1.7310    0.3897
            22  C1c C     1.0345    1.6000
            23  C1b C     1.7517    2.0138
            24  C1a C     0.3207    2.0138
            25  C1b C     2.4655    1.6000
            26  C1b C     3.1793    2.0103
            27  C1c C     3.8931    1.5966
            28  C1a C     4.6069    2.0103
            29  C1a C     3.8931    0.7724
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 1
            13   10  14 1 #Up
            14   11  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   17  19 1
            19   17  20 1 #Up
            20   18  21 1
            21   19  22 1
            22   22  23 1
            23   22  24 1 #Down
            24   23  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   27  29 1
            29    3   4 1 #Up
            30    9  11 1
            31   10  13 1
            32   16  17 1
            33   19  21 1


entry: C05419
name: --- - Cholesterol-5alpha,6beta-epoxide - 5alpha,6beta-Epoxycholestan-3beta-ol
formula: C27H46O2
kcf:
ATOM        29
            1   C1z C    -1.7759   -1.6310
            2   C1z C    -1.7759   -0.8241
            3   C1y C    -1.0724   -2.0345
            4   O2x O    -1.7931   -2.4035
            5   C1x C    -2.4690   -2.0345
            6   C1y C    -1.0724   -0.4207
            7   C1x C    -2.4690   -0.4207
            8   C1a C    -1.7828   -0.0138
            9   C1x C    -0.3759   -1.6310
            10  C1y C    -3.1724   -1.6310
            11  C1y C    -0.3724   -0.8241
            12  C1x C    -1.0724    0.3897
            13  C1x C    -3.1724   -0.8241
            14  O1a O    -3.8759   -2.0379
            15  C1y C     0.3310   -0.4207
            16  C1x C    -0.3724    0.7931
            17  C1z C     0.3310    0.3897
            18  C1x C     1.7310   -0.4207
            19  C1y C     1.0345    0.7931
            20  C1a C     0.3276    1.1966
            21  C1x C     1.7310    0.3897
            22  C1c C     1.0345    1.6000
            23  C1b C     1.7517    2.0138
            24  C1a C     0.3207    2.0138
            25  C1b C     2.4655    1.6000
            26  C1b C     3.1793    2.0103
            27  C1c C     3.8931    1.5966
            28  C1a C     4.6069    2.0103
            29  C1a C     3.8931    0.7724
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 1
            13   10  14 1 #Up
            14   11  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   17  19 1
            19   17  20 1 #Up
            20   18  21 1
            21   19  22 1
            22   22  23 1
            23   22  24 1 #Down
            24   23  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   27  29 1
            29    3   4 1 #Up
            30    9  11 1
            31   10  13 1
            32   16  17 1
            33   19  21 1


entry: C05421
name: --- - 15-cis-Phytoene
formula: C40H64
comment: carotenoid biosynthesis pathway: or Phytoene (C05413)
kcf:
ATOM        40
            1   C1a C     7.7000  -12.1100
            2   C2c C     8.9124  -11.4100
            3   C2b C    10.1249  -12.1100
            4   C1b C    11.3373  -11.4100
            5   C1b C    12.5497  -12.1100
            6   C2c C    13.7622  -11.4100
            7   C2b C    14.9746  -12.1100
            8   C1b C    16.1870  -11.4100
            9   C1b C    17.3995  -12.1100
            10  C2c C    18.6119  -11.4100
            11  C2b C    19.8244  -12.1100
            12  C1b C    21.0368  -11.4100
            13  C1b C    22.2492  -12.1100
            14  C2c C    23.4617  -11.4100
            15  C2b C    24.6741  -12.1100
            16  C2b C    25.8865  -11.4100
            17  C1a C     8.9124  -10.0102
            18  C1a C    13.7622  -10.0103
            19  C1a C    18.6119  -10.0100
            20  C1a C    23.4617  -10.0100
            21  C2b C    27.2865  -11.4100
            22  C2b C    28.5124  -12.1100
            23  C2c C    29.7249  -11.4100
            24  C1b C    30.9373  -12.1100
            25  C1b C    32.1497  -11.4100
            26  C2b C    33.3622  -12.1100
            27  C2c C    34.5746  -11.4100
            28  C1b C    35.7870  -12.1100
            29  C1b C    36.9995  -11.4100
            30  C2b C    38.2119  -12.1100
            31  C2c C    39.4244  -11.4100
            32  C1a C    29.7249  -10.0102
            33  C1a C    34.5746  -10.0100
            34  C1b C    40.6260  -12.1038
            35  C1a C    39.4244  -10.0101
            36  C1b C    41.8124  -11.4100
            37  C2b C    43.0249  -12.1100
            38  C2c C    44.2373  -11.4100
            39  C1a C    45.4518  -12.1112
            40  C1a C    44.2373  -10.0100
BOND        39
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16    2  17 1
            17    6  18 1
            18   10  19 1
            19   14  20 1
            20   16  21 2
            21   21  22 1
            22   22  23 2
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 2
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 2
            31   23  32 1
            32   27  33 1
            33   31  34 1
            34   31  35 1
            35   34  36 1
            36   36  37 1
            37   37  38 2
            38   38  39 1
            39   38  40 1


entry: C05422
name: --- - L-Dehydroascorbate - L-Dehydroascorbic acid
formula: C6H6O6
kcf:
ATOM        12
            1   C1y C     0.2517    0.0828
            2   C5x C     0.0207   -0.6345
            3   O7x O    -0.3586    0.5207
            4   C1c C     0.9655    0.3172
            5   C5x C    -0.7345   -0.6345
            6   O5x O     0.4621   -1.2414
            7   C7x C    -0.9621    0.0828
            8   C1b C     1.1172    1.0517
            9   O1a O     1.5241   -0.1793
            10  O5x O    -1.1759   -1.2379
            11  O7x O    -1.6724    0.3172
            12  O1a O     0.5586    1.5517
BOND        12
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 2
            10    7  11 2
            11    8  12 1
            12    5   7 1


entry: C05425
name: --- - 3beta,5alpha,6beta-Cholestanetriol
formula: C27H48O3
kcf:
ATOM        30
            1   C1y C    -1.0345   -0.3241
            2   C1y C    -0.3345   -0.7276
            3   C1z C    -1.7379   -0.7276
            4   C1x C    -1.0345    0.4828
            5   C1y C     0.3655   -0.3241
            6   C1x C    -0.3414   -1.5379
            7   C1z C    -1.7379   -1.5379
            8   C1x C    -2.4345   -0.3241
            9   C1a C    -1.7448    0.0793
            10  C1x C    -0.3345    0.8897
            11  C1z C     0.3655    0.4828
            12  C1x C     1.7655   -0.3241
            13  C1y C    -1.0345   -1.9414
            14  C1x C    -2.4345   -1.9414
            15  O1a O    -1.7586   -2.3069
            16  C1x C    -3.1379   -0.7276
            17  C1y C     1.0690    0.8897
            18  C1a C     0.3621    1.2931
            19  C1x C     1.7655    0.4828
            20  O1a O    -1.0345   -2.7655
            21  C1y C    -3.1379   -1.5379
            22  C1c C     1.0690    1.6965
            23  O1a O    -3.8414   -1.9414
            24  C1b C     1.7862    2.1069
            25  C1a C     0.3552    2.1103
            26  C1b C     2.5000    1.6965
            27  C1b C     3.2138    2.1069
            28  C1c C     3.9276    1.6931
            29  C1a C     4.6448    2.1034
            30  C1a C     3.9276    0.8690
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Down
            15    8  16 1
            16   11  17 1
            17   11  18 1 #Up
            18   12  19 1
            19   13  20 1 #Up
            20   14  21 1
            21   17  22 1
            22   21  23 1 #Up
            23   22  24 1
            24   22  25 1 #Down
            25   24  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   28  30 1
            30    7  13 1
            31   10  11 1
            32   16  21 1
            33   17  19 1


entry: C05427
name: --- - Phytyl diphosphate
formula: C20H42O7P2
kcf:
ATOM        29
            1   C1a C    -2.8083   -4.3292
            2   C1c C    -2.0958   -3.9167
            3   C1b C    -1.3833   -4.3292
            4   C1b C    -0.6708   -3.9167
            5   C1b C     0.0417   -4.3292
            6   C1c C     0.7542   -3.9167
            7   C1b C     1.4667   -4.3292
            8   C1a C    -2.0958   -3.0917
            9   C1a C     0.7542   -3.0917
            10  C1b C     2.1816   -3.9175
            11  C1b C     2.8956   -4.3309
            12  C1c C     3.6106   -3.9192
            13  C1b C     4.3245   -4.3326
            14  C1b C     5.0395   -3.9209
            15  C1b C     5.7535   -4.3343
            16  C1a C     3.6116   -3.0942
            17  C2c C     6.4625   -3.9208
            18  C2b C     7.1750   -4.3333
            19  C1b C     7.8875   -3.9208
            20  O2b O     8.6025   -4.3325
            21  P1b P    11.0750   -4.3375
            22  O1c O    11.9000   -4.3375
            23  O2c O    10.2500   -4.3333
            24  O3b O    11.0708   -3.5125
            25  O1c O    11.0708   -5.1625
            26  P1b P     9.4250   -4.3333
            27  O3b O     9.4208   -3.5083
            28  O1c O     9.4208   -5.1583
            29  C1a C     6.4625   -3.0958
BOND        28
            1    14  15 1
            2     2   8 1
            3    12  16 1
            4    15  17 1
            5     6   9 1
            6    17  18 2
            7     4   5 1
            8    18  19 1
            9     7  10 1
            10   19  20 1
            11    2   3 1
            12   10  11 1
            13   21  22 1
            14    5   6 1
            15   21  23 1
            16   11  12 1
            17   21  24 2
            18    1   2 1
            19   21  25 1
            20   12  13 1
            21   26  23 1
            22   26  20 1
            23    6   7 1
            24   26  27 2
            25   13  14 1
            26   26  28 1
            27    3   4 1
            28   17  29 1


entry: C05430
name: --- - zeta-Carotene
formula: C40H60
kcf:
ATOM        40
            1   C1a C     2.1467   -8.8667
            2   C2c C     3.3591   -8.1667
            3   C2b C     4.5715   -8.8667
            4   C1b C     5.7840   -8.1667
            5   C1b C     6.9964   -8.8667
            6   C2c C     8.2088   -8.1667
            7   C2b C     9.4213   -8.8667
            8   C1b C    10.6337   -8.1667
            9   C1b C    11.8462   -8.8667
            10  C2c C    13.0586   -8.1667
            11  C2b C    14.2710   -8.8667
            12  C2b C    15.4835   -8.1667
            13  C2b C    16.6959   -8.8667
            14  C2c C    17.9083   -8.1667
            15  C2b C    19.1208   -8.8667
            16  C2b C    20.3332   -8.1667
            17  C2b C    21.5456   -8.8667
            18  C2b C    22.7581   -8.1667
            19  C2c C    23.9705   -8.8667
            20  C2b C    25.1829   -8.1667
            21  C2b C    26.3954   -8.8667
            22  C2b C    27.6078   -8.1667
            23  C2c C    28.8202   -8.8667
            24  C1b C    30.0327   -8.1667
            25  C1b C    31.2451   -8.8667
            26  C2b C    32.4576   -8.1667
            27  C2c C    33.6700   -8.8667
            28  C1b C    34.8824   -8.1667
            29  C1b C    36.0949   -8.8667
            30  C2b C    37.3073   -8.1667
            31  C2c C    38.5197   -8.8667
            32  C1a C    39.7322   -8.1667
            33  C1a C     3.3591   -6.7667
            34  C1a C     8.2088   -6.7667
            35  C1a C    13.0586   -6.7667
            36  C1a C    17.9083   -6.7667
            37  C1a C    23.9705  -10.2666
            38  C1a C    28.8203  -10.2665
            39  C1a C    33.6700  -10.2665
            40  C1a C    38.5197  -10.2665
BOND        39
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   19  20 1
            20   20  21 2
            21   21  22 1
            22   22  23 2
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 2
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 2
            31   31  32 1
            32    2  33 1
            33    6  34 1
            34   10  35 1
            35   14  36 1
            36   19  37 1
            37   23  38 1
            38   27  39 1
            39   31  40 1


entry: C05431
name: --- - Neurosporene
formula: C40H58
kcf:
ATOM        40
            1   C1a C     2.0067   -8.0267
            2   C2c C     3.2200   -7.3267
            3   C2b C     4.4333   -8.0267
            4   C1b C     5.6467   -7.3267
            5   C1b C     6.8600   -8.0267
            6   C2c C     8.0733   -7.3267
            7   C2b C     9.2867   -8.0267
            8   C2b C    10.5000   -7.3267
            9   C2b C    11.7133   -8.0267
            10  C2c C    12.9267   -7.3267
            11  C2b C    14.1400   -8.0267
            12  C2b C    15.3533   -7.3267
            13  C2b C    16.5667   -8.0267
            14  C2c C    17.7800   -7.3267
            15  C2b C    18.9933   -8.0267
            16  C2b C    20.2067   -7.3267
            17  C2b C    21.4200   -8.0267
            18  C2b C    22.6333   -7.3267
            19  C2c C    23.8467   -8.0267
            20  C2b C    25.0600   -7.3267
            21  C2b C    26.2733   -8.0267
            22  C2b C    27.4867   -7.3267
            23  C2c C    28.7000   -8.0267
            24  C1b C    29.9133   -7.3267
            25  C1b C    31.1267   -8.0267
            26  C2b C    32.3400   -7.3267
            27  C2c C    33.5533   -8.0267
            28  C1b C    34.7200   -7.3267
            29  C1b C    35.9333   -8.0267
            30  C2b C    37.1467   -7.3267
            31  C2c C    38.3600   -8.0267
            32  C1a C    39.5733   -7.3267
            33  C1a C     3.2200   -5.9267
            34  C1a C     8.0733   -5.9267
            35  C1a C    12.9267   -5.9267
            36  C1a C    17.7800   -5.9267
            37  C1a C    23.8467   -9.4267
            38  C1a C    28.7000   -9.4267
            39  C1a C    33.5533   -9.4267
            40  C1a C    38.3600   -9.4267
BOND        39
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   19  20 1
            20   20  21 2
            21   21  22 1
            22   22  23 2
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 2
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 2
            31   31  32 1
            32    2  33 1
            33    6  34 1
            34   10  35 1
            35   14  36 1
            36   19  37 1
            37   23  38 1
            38   27  39 1
            39   31  40 1


entry: C05432
name: --- - Lycopene
formula: C40H56
kcf:
ATOM        40
            1   C1a C     2.2867  -20.6267
            2   C2c C     3.5000  -19.9267
            3   C2b C     4.7133  -20.6267
            4   C1b C     5.9267  -19.9267
            5   C1b C     7.1400  -20.6267
            6   C2c C     8.3533  -19.9267
            7   C2b C     9.5667  -20.6267
            8   C2b C    10.7800  -19.9267
            9   C2b C    11.9933  -20.6267
            10  C2c C    13.2067  -19.9267
            11  C2b C    14.4200  -20.6267
            12  C2b C    15.6333  -19.9267
            13  C2b C    16.8467  -20.6267
            14  C2c C    18.0600  -19.9267
            15  C2b C    19.2733  -20.6267
            16  C2b C    20.4867  -19.9267
            17  C2b C    21.7000  -20.6267
            18  C2b C    22.9133  -19.9267
            19  C2c C    24.1267  -20.6267
            20  C2b C    25.3400  -19.9267
            21  C2b C    26.5533  -20.6267
            22  C2b C    27.7667  -19.9267
            23  C2c C    28.9800  -20.6267
            24  C2b C    30.1933  -19.9267
            25  C2b C    31.4067  -20.6267
            26  C2b C    32.6200  -19.9267
            27  C2c C    33.8333  -20.6267
            28  C1b C    35.0000  -19.9267
            29  C1b C    36.2133  -20.6267
            30  C2b C    37.4267  -19.9267
            31  C2c C    38.6400  -20.6267
            32  C1a C    39.8533  -19.9267
            33  C1a C     3.5000  -18.5267
            34  C1a C     8.3533  -18.5267
            35  C1a C    13.2067  -18.5267
            36  C1a C    18.0600  -18.5267
            37  C1a C    24.1267  -22.0267
            38  C1a C    28.9800  -22.0267
            39  C1a C    33.8333  -22.0267
            40  C1a C    38.6400  -22.0267
BOND        39
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   19  20 1
            20   20  21 2
            21   21  22 1
            22   22  23 2
            23   23  24 1
            24   24  25 2
            25   25  26 1
            26   26  27 2
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 2
            31   31  32 1
            32    2  33 1
            33    6  34 1
            34   10  35 1
            35   14  36 1
            36   19  37 1
            37   23  38 1
            38   27  39 1
            39   31  40 1


entry: C05433
name: --- - alpha-Carotene
formula: C40H56
kcf:
ATOM        40
            1   C1x C     5.8800  -20.2533
            2   C1x C     5.8800  -21.6533
            3   C2x C     7.0924  -22.3533
            4   C2y C     8.3049  -21.6533
            5   C1y C     8.3049  -20.2533
            6   C1z C     7.0924  -19.5533
            7   C2b C     9.5191  -19.5533
            8   C2b C    10.7315  -20.2533
            9   C2c C    11.9440  -19.5533
            10  C2b C    13.1564  -20.2533
            11  C2b C    14.3688  -19.5533
            12  C2b C    15.5813  -20.2533
            13  C2c C    16.7937  -19.5533
            14  C2b C    18.0062  -20.2533
            15  C2b C    19.2186  -19.5533
            16  C2b C    20.4310  -20.2533
            17  C2b C    21.6435  -19.5533
            18  C2c C    22.8559  -20.2533
            19  C2b C    24.0683  -19.5533
            20  C2b C    25.2808  -20.2533
            21  C2b C    26.4932  -19.5533
            22  C2c C    27.7056  -20.2533
            23  C2b C    28.9181  -19.5533
            24  C2b C    30.1305  -20.2533
            25  C2y C    31.3429  -19.5533
            26  C1z C    32.5733  -20.2533
            27  C1x C    33.7813  -19.5457
            28  C1x C    33.7724  -18.1457
            29  C1x C    32.5420  -17.4457
            30  C2y C    31.3807  -18.1533
            31  C1a C    31.5933  -21.2333
            32  C1a C    33.5533  -21.2333
            33  C1a C    30.1540  -17.4423
            34  C1a C    27.7056  -21.6533
            35  C1a C    22.8559  -21.6533
            36  C1a C    16.7937  -18.1533
            37  C1a C    11.9440  -18.1533
            38  C1a C     8.0733  -18.5733
            39  C1a C     6.1133  -18.5733
            40  C1a C     9.5187  -22.3541
BOND        41
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   29  30 1
            31   25  30 2
            32   26  31 1
            33   26  32 1
            34   30  33 1
            35   22  34 1
            36   18  35 1
            37   13  36 1
            38    9  37 1
            39    6  38 1
            40    6  39 1
            41    4  40 1


entry: C05434
name: --- - beta-Zeacarotene
formula: C40H58
kcf:
ATOM        40
            1   C2y C     3.9667  -11.2000
            2   C2b C     5.1791  -10.5000
            3   C2b C     6.3915  -11.2000
            4   C2c C     7.6040  -10.5000
            5   C2b C     8.8164  -11.2000
            6   C2b C    10.0288  -10.5000
            7   C2b C    11.2413  -11.2000
            8   C2c C    12.4537  -10.5000
            9   C2b C    13.6662  -11.2000
            10  C2b C    14.8786  -10.5000
            11  C2b C    16.0910  -11.2000
            12  C2b C    17.3035  -10.5000
            13  C2c C    18.5159  -11.2000
            14  C2b C    19.7283  -10.5000
            15  C2b C    20.9408  -11.2000
            16  C2b C    22.1532  -10.5000
            17  C2c C    23.3656  -11.2000
            18  C1b C    24.5781  -10.5000
            19  C1b C    25.7905  -11.2000
            20  C2b C    27.0029  -10.5000
            21  C2c C    28.2154  -11.2000
            22  C1b C    29.4278  -10.5000
            23  C1b C    30.6402  -11.2000
            24  C2b C    31.8527  -10.5000
            25  C2c C    33.0651  -11.2000
            26  C1a C    34.2776  -10.5000
            27  C1z C     2.7533  -10.5000
            28  C1x C     1.5411  -11.2004
            29  C1x C     1.5416  -12.6004
            30  C1x C     2.7549  -13.3004
            31  C2y C     3.9671  -12.6000
            32  C1a C     5.1794  -13.2994
            33  C1a C     3.4533   -9.2867
            34  C1a C     2.0533   -9.2867
            35  C1a C     7.6040   -9.1000
            36  C1a C    12.4537   -9.1000
            37  C1a C    18.5159  -12.6000
            38  C1a C    23.3656  -12.5999
            39  C1a C    28.2154  -12.5999
            40  C1a C    33.0651  -12.5998
BOND        40
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 2
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 2
            25   25  26 1
            26    1  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31    1  31 2
            32   31  32 1
            33   27  33 1
            34   27  34 1
            35    4  35 1
            36    8  36 1
            37   13  37 1
            38   17  38 1
            39   21  39 1
            40   25  40 1


entry: C05435
name: --- - gamma-Carotene
formula: C40H56
kcf:
ATOM        40
            1   C2y C     5.0880  -22.1261
            2   C2b C     6.3018  -21.4259
            3   C2b C     7.5154  -22.1261
            4   C2c C     8.7291  -21.4259
            5   C2b C     9.9429  -22.1261
            6   C2b C    11.1565  -21.4259
            7   C2b C    12.3702  -22.1261
            8   C2c C    13.5839  -21.4259
            9   C2b C    14.7976  -22.1261
            10  C2b C    16.0113  -21.4259
            11  C2b C    17.2250  -22.1261
            12  C2b C    18.4387  -21.4259
            13  C2c C    19.6523  -22.1261
            14  C2b C    20.8661  -21.4259
            15  C2b C    22.0798  -22.1261
            16  C2b C    23.2934  -21.4259
            17  C2c C    24.5072  -22.1261
            18  C2b C    25.7208  -21.4259
            19  C2b C    26.9345  -22.1261
            20  C2b C    28.1483  -21.4259
            21  C2c C    29.3619  -22.1261
            22  C1b C    30.5756  -21.4259
            23  C1b C    31.7893  -22.1261
            24  C2b C    33.0030  -21.4259
            25  C2c C    34.2167  -22.1261
            26  C1a C    35.3837  -21.4259
            27  C1a C     8.7291  -20.0255
            28  C1a C    13.5839  -20.0255
            29  C1a C    24.5072  -23.5266
            30  C1a C    29.3619  -23.5266
            31  C1a C    34.2167  -23.5266
            32  C1z C     3.8733  -21.4200
            33  C1x C     2.6588  -22.1164
            34  C1x C     2.6546  -23.5164
            35  C1x C     3.8693  -24.2225
            36  C2y C     5.0839  -23.5261
            37  C1a C     4.8533  -20.4400
            38  C1a C     2.8933  -20.4400
            39  C1a C     6.2936  -24.2294
            40  C1a C    19.6467  -23.5200
BOND        40
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   19  20 1
            20   20  21 2
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 2
            25   25  26 1
            26    4  27 1
            27    8  28 1
            28   17  29 1
            29   21  30 1
            30   25  31 1
            31    1  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36    1  36 2
            37   32  37 1
            38   32  38 1
            39   36  39 1
            40   13  40 1


entry: C05437
name: --- - Zymosterol - delta8,24-Cholestadien-3beta-ol - 5alpha-Cholesta-8,24-dien-3beta-ol
formula: C27H44O
kcf:
ATOM        28
            1   C1y C     5.6606  -19.7482
            2   C2y C     4.9534  -20.1594
            3   C1z C     5.6640  -18.9376
            4   C1x C     7.0708  -19.7516
            5   C2y C     4.2539  -19.7593
            6   C1x C     4.9713  -21.0087
            7   C1y C     6.3670  -18.5298
            8   C1x C     4.9500  -18.5333
            9   C1a C     5.6358  -18.0704
            10  C1x C     7.0743  -18.9410
            11  C1z C     3.5612  -20.1663
            12  C1x C     4.2470  -18.9445
            13  C1x C     4.2608  -21.3709
            14  C1c C     6.3705  -17.7364
            15  C1y C     3.5612  -20.9708
            16  C1x C     2.8609  -19.7696
            17  C1a C     3.5122  -19.3687
            18  C1b C     7.0597  -17.3390
            19  C1a C     5.5143  -17.4018
            20  C1x C     2.8609  -21.3744
            21  C1x C     2.1751  -20.1663
            22  C1b C     7.7497  -17.7399
            23  C1y C     2.1751  -20.9708
            24  C2b C     8.4389  -17.3424
            25  O1a O     1.4859  -21.3640
            26  C2c C     9.1247  -17.7468
            27  C1a C     9.8105  -17.3493
            28  C1a C     9.1212  -18.5367
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14   11  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   14  18 1
            18   14  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   20  23 1
            23   22  24 1
            24   23  25 1 #Up
            25   24  26 2
            26   26  27 1
            27   26  28 1
            28    7  10 1
            29    8  12 1
            30   13  15 1
            31   21  23 1


entry: C05439
name: --- - 5alpha-Cholesta-7,24-dien-3beta-ol
formula: C27H44O
kcf:
ATOM        28
            1   C1y C     4.5898  -12.4982
            2   C2y C     3.8826  -12.9094
            3   C1z C     4.5932  -11.6876
            4   C1x C     6.0000  -12.5016
            5   C1y C     3.1831  -12.5093
            6   C2x C     3.9005  -13.7587
            7   C1y C     5.2962  -11.2798
            8   C1x C     3.8792  -11.2833
            9   C1a C     4.5650  -10.8204
            10  C1x C     6.0035  -11.6910
            11  C1z C     2.4904  -12.9163
            12  C1x C     3.1762  -11.6945
            13  C1x C     3.1900  -14.1209
            14  C1c C     5.2997  -10.4864
            15  C1y C     2.4904  -13.7208
            16  C1x C     1.7901  -12.5196
            17  C1a C     2.4414  -12.1187
            18  C1b C     5.9889  -10.0890
            19  C1a C     4.4435  -10.1518
            20  C1x C     1.7901  -14.1244
            21  C1x C     1.1043  -12.9163
            22  C1b C     6.6789  -10.4899
            23  C1y C     1.1043  -13.7208
            24  C2b C     7.3681  -10.0924
            25  O1a O     0.4151  -14.1140
            26  C2c C     8.0539  -10.4968
            27  C1a C     8.7397  -10.0993
            28  C1a C     8.0504  -11.2867
BOND        31
            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     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14   11  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   14  18 1
            18   14  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   20  23 1
            23   22  24 1
            24   23  25 1 #Up
            25   24  26 2
            26   26  27 1
            27   26  28 1
            28    7  10 1
            29    8  12 1
            30   13  15 1
            31   21  23 1


entry: C05440
formula: C28H42O
name:
--- 
- Ergosta-5,7,22,24(28)-tetraen-3beta-ol
- Ergosta-5,7,22,24(24(1))-tetraen-3beta-ol
- 5,7,22,24(28)-Ergostatetraenol

kcf:
ATOM        29
            1   C1y C    22.6239  -17.5721
            2   C2y C    21.3983  -18.2611
            3   C1z C    22.6239  -16.1713
            4   C1x C    23.9562  -18.0061
            5   C1y C    20.1916  -17.5530
            6   C2x C    21.3983  -19.6619
            7   C1y C    23.9562  -15.7411
            8   C1x C    21.4173  -15.4633
            9   C1a C    22.6202  -14.7667
            10  C1x C    24.7784  -16.8717
            11  C1z C    18.9774  -18.2497
            12  C1x C    20.2030  -16.1561
            13  C2x C    20.1802  -20.3584
            14  C1c C    23.9525  -14.3365
            15  C2y C    18.9697  -19.6504
            16  C1x C    17.7631  -17.5493
            17  C1a C    18.9697  -16.8489
            18  C1x C    17.7631  -20.3546
            19  C1x C    16.5526  -18.2497
            20  C1y C    16.5526  -19.6504
            21  O1a O    15.3345  -20.3508
            22  C2b C    25.1524  -13.6500
            23  C2b C    26.3649  -14.3500
            24  C2c C    27.5773  -13.6500
            25  C1c C    28.7897  -14.3500
            26  C1a C    30.0022  -13.6500
            27  C2a C    27.5773  -12.2500
            28  C1a C    28.7897  -15.7499
            29  C1a C    22.7371  -13.6338
BOND        32
            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     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14   11  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   15  18 1
            18   16  19 1
            19   18  20 1
            20   20  21 1 #Up
            21    7  10 1
            22    8  12 1
            23   13  15 2
            24   19  20 1
            25   14  22 1
            26   22  23 2
            27   23  24 1
            28   24  25 1
            29   25  26 1
            30   24  27 2
            31   25  28 1
            32   14  29 1 #Down


entry: C05441
name: --- - Vitamin D2 - Ergocalciferol
formula: C28H44O
kcf:
ATOM        29
            1   C1z C    29.5760  -14.7931
            2   C1y C    29.6401  -16.1560
            3   C1y C    30.7590  -14.1204
            4   C1x C    28.4103  -14.1146
            5   C1a C    29.5644  -13.4363
            6   C2y C    28.4103  -16.8345
            7   C1x C    31.9306  -16.1618
            8   C1x C    31.9422  -14.8048
            9   C1c C    30.7474  -12.7576
            10  C1x C    27.2271  -14.7931
            11  C2b C    28.4103  -18.1917
            12  C1x C    27.2271  -16.1560
            13  C2b C    31.9247  -12.0675
            14  C1a C    29.5644  -12.0848
            15  C2b C    27.2330  -18.8759
            16  C2b C    33.1020  -12.7344
            17  C1c C    34.2793  -12.0444
            18  C1c C    35.4565  -12.7171
            19  C1a C    34.2677  -10.6873
            20  C1a C    36.6338  -12.0269
            21  C1a C    35.4681  -14.0741
            22  C2y C    26.0118  -18.1348
            23  C1x C    26.0417  -16.7719
            24  C1y C    24.8526  -16.0500
            25  C1x C    23.5634  -16.7189
            26  C1x C    23.6030  -18.0818
            27  C2y C    24.7920  -18.8035
            28  C2a C    24.7615  -20.1796
            29  O1a O    24.8280  -14.6865
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    6  11 2
            11    6  12 1
            12    9  13 1
            13    9  14 1 #Down
            14   11  15 1
            15   13  16 2
            16   16  17 1
            17   17  18 1
            18   17  19 1 #Down
            19   18  20 1
            20   18  21 1
            21    7   8 1
            22   10  12 1
            23   15  22 2
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   22  27 1
            30   27  28 2
            31   24  29 1 #Down


entry: C05442
name: --- - Stigmasterol
formula: C29H48O
kcf:
ATOM        30
            1   C1y C    22.8773  -21.7340
            2   C1y C    21.7360  -22.3869
            3   C1z C    22.8709  -20.4088
            4   C1x C    25.1789  -21.7783
            5   C1y C    20.5693  -21.7466
            6   C1x C    21.7422  -23.7248
            7   C1y C    24.0187  -19.7302
            8   C1x C    21.7233  -19.7430
            9   C1a C    22.8836  -18.8551
            10  C1x C    25.1789  -20.3896
            11  C1z C    19.4343  -22.3996
            12  C1x C    20.5946  -20.2756
            13  C2x C    20.5884  -24.3969
            14  C1c C    24.0122  -18.3480
            15  C2y C    19.4406  -23.7375
            16  C1x C    18.2739  -21.7594
            17  C1a C    19.4660  -20.7701
            18  C2b C    25.2043  -17.6506
            19  C1a C    22.8898  -17.5238
            20  C1x C    18.2930  -24.4096
            21  C1x C    17.1326  -22.4187
            22  C2b C    26.4027  -18.3353
            23  C1y C    17.1452  -23.7439
            24  C1c C    27.5948  -17.6378
            25  O1a O    15.9468  -24.4350
            26  C1c C    28.8122  -18.3480
            27  C1a C    30.0041  -17.6569
            28  C1a C    28.8184  -19.9393
            29  C1b C    27.5939  -16.2401
            30  C1a C    26.3706  -15.5348
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14   11  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   14  18 1
            18   14  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 2
            22   20  23 1
            23   22  24 1
            24   23  25 1 #Up
            25   24  26 1
            26   26  27 1
            27   26  28 1
            28    7  10 1
            29    8  12 1
            30   13  15 2
            31   21  23 1
            32   24  29 1 #Up
            33   29  30 1


entry: C05443
name: --- - Vitamin D3 - Cholecalciferol
formula: C27H44O
kcf:
ATOM        28
            1   C1z C    25.9235  -13.2778
            2   C1y C    25.9176  -14.6419
            3   C1y C    27.1127  -12.6015
            4   C1x C    24.7459  -12.5958
            5   C1a C    25.9119  -11.9079
            6   C2y C    24.7459  -15.3239
            7   C1x C    28.2903  -14.6535
            8   C1x C    28.2961  -13.2894
            9   C1c C    27.1127  -11.2024
            10  C1x C    23.5567  -13.2778
            11  C2b C    24.7518  -16.6939
            12  C1x C    23.5567  -14.6419
            13  C1b C    28.2787  -10.5321
            14  C1a C    25.9060  -10.5554
            15  C2b C    23.5625  -17.3818
            16  C1b C    29.4678  -11.2083
            17  C1b C    30.6455  -10.5145
            18  C1c C    31.8346  -11.1850
            19  C1a C    33.0123  -10.4912
            20  C1a C    31.8463  -12.5549
            21  C2y C    22.3600  -16.6913
            22  C1x C    22.3574  -15.2603
            23  C1y C    21.1436  -14.5625
            24  C1x C    19.9325  -15.2648
            25  C1x C    19.9352  -16.6958
            26  C2y C    21.1489  -17.3935
            27  C2a C    21.1512  -18.7600
            28  O1a O    21.1411  -13.1600
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    6  11 2
            11    6  12 1
            12    9  13 1
            13    9  14 1 #Down
            14   11  15 1
            15   13  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   18  20 1
            20    7   8 1
            21   10  12 1
            22   15  21 2
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   21  26 1
            29   26  27 2
            30   23  28 1 #Down


entry: C05444
name: --- - 3alpha,7alpha,26-Trihydroxy-5beta-cholestane - 5beta-Cholestane-3alpha,7alpha,26-triol
formula: C27H48O3
kcf:
ATOM        30
            1   C1y C     0.3448   -0.3897
            2   C1y C    -0.5690   -0.9069
            3   C1z C     0.3552    0.6724
            4   C1x C     1.3517   -0.7276
            5   C1y C    -1.4828   -0.3724
            6   C1y C    -0.5690   -1.9690
            7   C1y C     1.3690    0.9897
            8   C1x C    -0.5552    1.2069
            9   C1a C     0.3517    1.7379
            10  C1x C     1.9862    0.1241
            11  C1z C    -2.4035   -0.9000
            12  C1x C    -1.4759    0.6862
            13  C1x C    -1.4897   -2.4966
            14  O1a O    -0.3000   -2.9931
            15  C1c C     1.3621    2.0552
            16  C1y C    -2.4069   -1.9621
            17  C1x C    -3.3241   -0.3690
            18  C1a C    -2.4103    0.1621
            19  C1b C     2.1138    2.8069
            20  C1a C     0.6103    2.8069
            21  C1x C    -3.3241   -2.4966
            22  C1x C    -4.2448   -0.9000
            23  C1b C     2.8621    2.0586
            24  C1y C    -4.2448   -1.9621
            25  C1b C     2.8586    0.9966
            26  O1a O    -4.7793   -2.8793
            27  C1c C     3.9207    0.9966
            28  C1b C     4.1931    2.0241
            29  C1a C     4.6724    0.2448
            30  O1a O     5.2172    1.7552
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1 #Down
            14    7  15 1
            15   11  16 1
            16   11  17 1
            17   11  18 1
            18   15  19 1
            19   15  20 1
            20   16  21 1
            21   17  22 1
            22   19  23 1
            23   21  24 1
            24   23  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   27  28 1
            28   27  29 1
            29   28  30 1
            30    7  10 1
            31    8  12 1
            32   13  16 1
            33   22  24 1


entry: C05445
name: --- - 3alpha,7alpha-Dihydroxy-5beta-cholestan-26-al
formula: C27H46O3
kcf:
ATOM        30
            1   C1y C     0.0759   -0.4207
            2   C1y C    -0.6379   -0.8207
            3   C1z C     0.0828    0.4069
            4   C1x C     0.8586   -0.6862
            5   C1y C    -1.3483   -0.4034
            6   C1y C    -0.6379   -1.6448
            7   C1y C     0.8724    0.6517
            8   C1x C    -0.6241    0.8241
            9   C1a C     0.0793    1.2310
            10  C1x C     1.3517   -0.0207
            11  C1z C    -2.0655   -0.8138
            12  C1x C    -1.3414    0.4172
            13  C1x C    -1.3552   -2.0552
            14  O1a O     0.0690   -2.0552
            15  C1c C     0.8655    1.4828
            16  C1y C    -2.0690   -1.6379
            17  C1x C    -2.7759   -0.4000
            18  C1a C    -2.0724    0.0103
            19  C1b C     1.5793    1.9000
            20  C1a C     0.4483    2.2000
            21  C1x C    -2.7759   -2.0517
            22  C1x C    -3.4931   -0.8138
            23  C1b C     2.1621    1.3138
            24  C1y C    -3.4931   -1.6379
            25  C1b C     2.8759    1.7310
            26  O1a O    -4.0793   -2.2207
            27  C1c C     3.5862    1.3207
            28  C4a C     4.3828    1.5379
            29  C1a C     4.3000    0.9069
            30  O4a O     5.1793    1.7517
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1 #Down
            14    7  15 1
            15   11  16 1
            16   11  17 1
            17   11  18 1
            18   15  19 1
            19   15  20 1
            20   16  21 1
            21   17  22 1
            22   19  23 1
            23   21  24 1
            24   23  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   27  28 1
            28   27  29 1
            29   28  30 2
            30    7  10 1
            31    8  12 1
            32   13  16 1
            33   22  24 1


entry: C05446
formula: C27H48O4
name:
--- 
- 3alpha,7alpha,12alpha,26-Tetrahydroxy-5beta-cholestane
- 5beta-Cholestane-3alpha,7alpha,12alpha,26-tetraol
- 5beta-Cholestane-3alpha,7alpha,12alpha,26-tetrol

kcf:
ATOM        31
            1   C1y C     8.9288   -8.6875
            2   C1y C     8.2357   -9.0875
            3   C1z C     8.9288   -7.8875
            4   C1x C    10.3150   -8.6875
            5   C1y C     7.5460   -8.6875
            6   C1y C     8.2322   -9.8875
            7   C1y C     9.6288   -7.4875
            8   C1y C     8.2357   -7.4875
            9   C1a C     8.9253   -7.0875
            10  C1x C    10.3150   -7.8875
            11  C1z C     6.8460   -9.0875
            12  C1x C     7.5460   -7.8875
            13  C1x C     7.5460  -10.2875
            14  C1c C     9.6288   -6.6875
            15  C1y C     6.8460   -9.8875
            16  C1x C     6.1564   -8.6875
            17  C1a C     6.8391   -8.2875
            18  C1b C    10.3357   -6.2806
            19  C1a C     8.9184   -6.2772
            20  C1x C     6.1564  -10.2875
            21  C1x C     5.4633   -9.0875
            22  C1b C    11.0426   -6.6909
            23  C1y C     5.4633   -9.8875
            24  C1b C    11.7495   -6.2806
            25  O1a O     4.7633  -10.2875
            26  C1c C    12.4598   -6.6909
            27  C1b C    13.1667   -6.2840
            28  C1a C    12.4564   -7.5082
            29  O1a O     8.9466  -10.3001
            30  O1a O     8.2292   -6.6625
            31  O1a O    13.8806   -6.6974
BOND        34
            1     2   5 1
            2     2   6 1
            3     3   7 1
            4     3   8 1
            5     3   9 1 #Up
            6     4  10 1
            7     5  11 1
            8     5  12 1
            9     6  13 1
            10    7  14 1
            11   11  15 1
            12   11  16 1
            13   11  17 1 #Up
            14   14  18 1
            15   14  19 1 #Down
            16   15  20 1
            17   16  21 1
            18   18  22 1
            19   20  23 1
            20   22  24 1
            21   23  25 1 #Down
            22   24  26 1
            23   26  27 1
            24   26  28 1
            25    7  10 1
            26    8  12 1
            27   13  15 1
            28   21  23 1
            29    1   2 1
            30    6  29 1 #Down
            31    1   3 1
            32    8  30 1 #Down
            33    1   4 1
            34   27  31 1


entry: C05447
name: --- - 3alpha,7alpha-Dihydroxy-5beta-cholest-24-enoyl-CoA
formula: C48H78N7O19P3S
kcf:
ATOM        78
            1   C1y C    10.1237  -15.5130
            2   C1y C    10.7818  -15.8932
            3   C1z C    10.1314  -14.7452
            4   C1x C     8.7889  -15.5165
            5   C1y C    11.4474  -15.5241
            6   C1y C    10.7783  -16.6578
            7   C1y C     9.4615  -14.3684
            8   C1x C    10.7928  -14.3684
            9   C1a C    10.1168  -13.9592
            10  C1x C     8.7966  -14.7452
            11  C1z C    12.0978  -15.9078
            12  C1x C    11.4509  -14.7561
            13  C1x C    11.4288  -17.0414
            14  O1a O    10.1168  -17.0268
            15  C1c C     9.4691  -13.5970
            16  C1y C    12.0868  -16.6689
            17  C1x C    12.7669  -15.5387
            18  C1a C    12.0944  -15.1363
            19  C1b C     8.8000  -13.2210
            20  C1a C    10.1348  -13.2134
            21  C1x C    12.7414  -17.0559
            22  C1x C    13.4181  -15.9299
            23  C1b C     8.1309  -13.6046
            24  C1y C    13.4070  -16.6867
            25  C2b C     7.4583  -13.2210
            26  O1a O    14.0616  -17.0780
            27  C2c C     6.7969  -13.6046
            28  C5a C     6.1202  -13.2210
            29  C1a C     6.7969  -14.3794
            30  S2a S     5.4544  -13.6046
            31  O5a O     6.1167  -12.4419
            32  C1b C     4.7742  -13.2134
            33  C1b C     4.1017  -13.6046
            34  N1b N     3.4216  -13.2134
            35  C5a C     2.7490  -13.6046
            36  C1b C     2.0723  -13.2134
            37  O5a O     2.7490  -14.3905
            38  C1b C     1.3921  -13.6046
            39  N1b N     0.7195  -13.2134
            40  C5a C     0.0393  -13.6046
            41  C1c C    -0.6332  -13.2134
            42  O5a O     0.0393  -14.3905
            43  C1d C    -1.3134  -13.6046
            44  O1a O    -0.6332  -12.4385
            45  C1b C    -1.9935  -13.2134
            46  C1a C    -1.3203  -14.3027
            47  C1a C    -1.3279  -12.8000
            48  O2b O    -2.6626  -13.6046
            49  P1b P    -3.4741  -13.6191
            50  O2c O    -3.4818  -12.0286
            51  O1c O    -3.4852  -14.5440
            52  O3b O    -4.2642  -13.6081
            53  P1b P    -3.4818  -10.3759
            54  O2b O    -2.2348  -10.3572
            55  O1c O    -3.4741   -9.5823
            56  O3b O    -4.2642  -10.3572
            57  C1b C    -1.1676   -9.8568
            58  C1y C    -0.4397  -10.0835
            59  C1y C    -0.1874  -10.8293
            60  O2x O     0.2004   -9.6301
            61  C1y C     0.6096  -10.8293
            62  O2b O    -0.5855  -11.3961
            63  C1y C     0.8474  -10.0945
            64  O1a O     1.0707  -11.4583
            65  P1b P    -1.4156  -11.3850
            66  N4y N     1.1730   -8.7376
            67  O1c O    -1.3534  -10.6392
            68  O1c O    -2.1760  -11.4072
            69  O3b O    -1.4191  -12.1751
            70  C8y C    -0.1908   -8.7376
            71  C8x C     1.1730   -7.9517
            72  C8y C    -0.1908   -7.9517
            73  N5x N    -0.8820   -9.1400
            74  N5x N     0.4852   -7.5495
            75  C8y C    -0.8820   -7.5605
            76  C8x C    -1.5546   -8.7376
            77  N5x N    -1.5546   -7.9517
            78  N1a N    -0.8820   -6.7845
BOND        84
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Down
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1 #Up
            14    7  15 1
            15   11  16 1
            16   11  17 1
            17   11  18 1 #Down
            18   15  19 1
            19   15  20 1
            20   16  21 1
            21   17  22 1
            22   19  23 1
            23   21  24 1
            24   23  25 1
            25   24  26 1 #Up
            26   25  27 2
            27   27  28 1
            28   27  29 1
            29   28  30 1
            30   28  31 2
            31   30  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   35  37 2
            37   36  38 1
            38   38  39 1
            39   39  40 1
            40   40  41 1
            41   40  42 2
            42   41  43 1
            43   41  44 1
            44   43  45 1
            45   43  46 1
            46   43  47 1
            47   45  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 1
            51   49  52 2
            52   50  53 1
            53   53  54 1
            54   53  55 1
            55   53  56 2
            56   54  57 1
            57   58  57 1 #Up
            58   58  59 1
            59   58  60 1
            60   59  61 1
            61   59  62 1 #Down
            62   60  63 1
            63   61  64 1 #Down
            64   62  65 1
            65   63  66 1 #Up
            66   65  67 1
            67   65  68 1
            68   65  69 2
            69   66  70 1
            70   66  71 1
            71   70  72 2
            72   70  73 1
            73   71  74 2
            74   72  75 1
            75   73  76 2
            76   75  77 2
            77   75  78 1
            78    7  10 1
            79    8  12 1
            80   13  16 1
            81   22  24 1
            82   61  63 1
            83   72  74 1
            84   76  77 1


entry: C05448
name: --- - 3alpha,7alpha,24-Trihydroxy-5beta-cholestanoyl-CoA
formula: C48H80N7O20P3S
kcf:
ATOM        79
            1   C1y C     9.9112  -15.9464
            2   C1y C    10.5693  -16.3266
            3   C1z C     9.9189  -15.1785
            4   C1x C     8.5764  -15.9499
            5   C1y C    11.2349  -15.9574
            6   C1y C    10.5658  -17.0911
            7   C1y C     9.2490  -14.8017
            8   C1x C    10.5803  -14.8017
            9   C1a C     9.9043  -14.3926
            10  C1x C     8.5841  -15.1785
            11  C1z C    11.8853  -16.3411
            12  C1x C    11.2384  -15.1895
            13  C1x C    11.2163  -17.4747
            14  O1a O     9.9043  -17.4602
            15  C1c C     9.2566  -14.0303
            16  C1y C    11.8743  -17.1022
            17  C1x C    12.5544  -15.9720
            18  C1a C    11.8819  -15.5697
            19  C1b C     8.5875  -13.6543
            20  C1a C     9.9223  -13.6467
            21  C1x C    12.5289  -17.4892
            22  C1x C    13.2056  -16.3633
            23  C1b C     7.9184  -14.0379
            24  C1y C    13.1945  -17.1201
            25  C1c C     7.2458  -13.6543
            26  O1a O    13.8491  -17.5113
            27  C1c C     6.5844  -14.0379
            28  O1a O     7.2458  -12.8788
            29  C5a C     5.9077  -13.6543
            30  C1a C     6.5844  -14.8128
            31  S2a S     5.2419  -14.0379
            32  O5a O     5.9042  -12.8753
            33  C1b C     4.5617  -13.6467
            34  C1b C     3.8892  -14.0379
            35  N1b N     3.2091  -13.6467
            36  C5a C     2.5365  -14.0379
            37  C1b C     1.8598  -13.6467
            38  O5a O     2.5365  -14.8238
            39  C1b C     1.1796  -14.0379
            40  N1b N     0.5070  -13.6467
            41  C5a C    -0.1732  -14.0379
            42  C1c C    -0.8457  -13.6467
            43  O5a O    -0.1732  -14.8238
            44  C1d C    -1.5259  -14.0379
            45  O1a O    -0.8457  -12.8719
            46  C1b C    -2.2060  -13.6467
            47  C1a C    -1.5328  -14.7361
            48  C1a C    -1.5404  -13.2333
            49  O2b O    -2.8751  -14.0379
            50  P1b P    -3.6866  -14.0525
            51  O2c O    -3.6943  -12.4620
            52  O1c O    -3.6977  -14.9773
            53  O3b O    -4.4767  -14.0414
            54  P1b P    -3.6943  -10.8092
            55  O2b O    -2.4473  -10.7905
            56  O1c O    -3.6866  -10.0156
            57  O3b O    -4.4767  -10.7905
            58  C1b C    -1.3801  -10.2901
            59  C1y C    -0.6522  -10.5168
            60  C1y C    -0.3999  -11.2626
            61  O2x O    -0.0121  -10.0634
            62  C1y C     0.3971  -11.2626
            63  O2b O    -0.7980  -11.8294
            64  C1y C     0.6349  -10.5279
            65  O1a O     0.8582  -11.8917
            66  P1b P    -1.6281  -11.8184
            67  N4y N     0.9605   -9.1710
            68  O1c O    -1.5659  -11.0725
            69  O1c O    -2.3885  -11.8405
            70  O3b O    -1.6316  -12.6085
            71  C8y C    -0.4033   -9.1710
            72  C8x C     0.9605   -8.3850
            73  C8y C    -0.4033   -8.3850
            74  N5x N    -1.0945   -9.5733
            75  N5x N     0.2727   -7.9828
            76  C8y C    -1.0945   -7.9939
            77  C8x C    -1.7671   -9.1710
            78  N5x N    -1.7671   -8.3850
            79  N1a N    -1.0945   -7.2178
BOND        85
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Down
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1 #Up
            14    7  15 1
            15   11  16 1
            16   11  17 1
            17   11  18 1 #Down
            18   15  19 1
            19   15  20 1
            20   16  21 1
            21   17  22 1
            22   19  23 1
            23   21  24 1
            24   23  25 1
            25   24  26 1 #Up
            26   25  27 1
            27   25  28 1
            28   27  29 1
            29   27  30 1
            30   29  31 1
            31   29  32 2
            32   31  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   36  38 2
            38   37  39 1
            39   39  40 1
            40   40  41 1
            41   41  42 1
            42   41  43 2
            43   42  44 1
            44   42  45 1
            45   44  46 1
            46   44  47 1
            47   44  48 1
            48   46  49 1
            49   49  50 1
            50   50  51 1
            51   50  52 1
            52   50  53 2
            53   51  54 1
            54   54  55 1
            55   54  56 1
            56   54  57 2
            57   55  58 1
            58   59  58 1 #Up
            59   59  60 1
            60   59  61 1
            61   60  62 1
            62   60  63 1 #Down
            63   61  64 1
            64   62  65 1 #Down
            65   63  66 1
            66   64  67 1 #Up
            67   66  68 1
            68   66  69 1
            69   66  70 2
            70   67  71 1
            71   67  72 1
            72   71  73 2
            73   71  74 1
            74   72  75 2
            75   73  76 1
            76   74  77 2
            77   76  78 2
            78   76  79 1
            79    7  10 1
            80    8  12 1
            81   13  16 1
            82   22  24 1
            83   62  64 1
            84   73  75 1
            85   77  78 1


entry: C05449
name: --- - 3alpha,7alpha-Dihydroxy-5beta-24-oxocholestanoyl-CoA
formula: C48H78N7O20P3S
kcf:
ATOM        79
            1   C1y C     4.2862   -1.8172
            2   C1y C     4.7276   -2.0724
            3   C1z C     4.2897   -1.3035
            4   C1x C     3.3931   -1.8207
            5   C1y C     5.1724   -1.8241
            6   C1y C     4.7241   -2.5828
            7   C1y C     3.8448   -1.0517
            8   C1x C     4.7345   -1.0517
            9   C1a C     4.2793   -0.7759
            10  C1x C     3.3966   -1.3035
            11  C1z C     5.6103   -2.0828
            12  C1x C     5.1759   -1.3103
            13  C1x C     5.1621   -2.8414
            14  O1a O     4.2793   -2.8310
            15  C1c C     3.8483   -0.5345
            16  C1y C     5.6035   -2.5897
            17  C1x C     6.0586   -1.8345
            18  C1a C     5.6069   -1.5655
            19  C1b C     3.4000   -0.2793
            20  C1a C     4.2931   -0.2759
            21  C1x C     6.0414   -2.8517
            22  C1x C     6.4931   -2.0966
            23  C1b C     2.9517   -0.5379
            24  C1y C     6.4862   -2.6034
            25  C5a C     2.5000   -0.2793
            26  O1a O     6.9241   -2.8655
            27  C1c C     2.0552   -0.5379
            28  O5a O     2.5000    0.2379
            29  C5a C     1.6035   -0.2793
            30  C1a C     2.0552   -1.0586
            31  S2a S     1.1586   -0.5379
            32  O5a O     1.6000    0.2414
            33  C1b C     0.7034   -0.2759
            34  C1b C     0.2517   -0.5379
            35  N1b N    -0.2034   -0.2759
            36  C5a C    -0.6552   -0.5379
            37  C1b C    -1.1069   -0.2759
            38  O5a O    -0.6552   -1.0655
            39  C1b C    -1.5621   -0.5379
            40  N1b N    -2.0138   -0.2759
            41  C5a C    -2.4690   -0.5379
            42  C1c C    -2.9207   -0.2759
            43  O5a O    -2.4690   -1.0655
            44  C1d C    -3.3759   -0.5379
            45  O1a O    -2.9207    0.2448
            46  C1b C    -3.8310   -0.2759
            47  C1a C    -3.3828   -1.0069
            48  C1a C    -3.3862    0.0000
            49  O2b O    -4.2793   -0.5379
            50  P1b P    -4.8241   -0.5483
            51  O2c O    -4.8276    0.5172
            52  O1c O    -4.8310   -1.1690
            53  O3b O    -5.3517   -0.5414
            54  P1b P    -4.8276    1.6241
            55  O2b O    -3.9931    1.6345
            56  O1c O    -4.8241    2.1552
            57  O3b O    -5.3517    1.6345
            58  C1b C    -3.2759    1.9724
            59  C1y C    -2.7897    1.8207
            60  C1y C    -2.6207    1.3207
            61  O2x O    -2.3621    2.1241
            62  C1y C    -2.0862    1.3207
            63  O2b O    -2.8897    0.9414
            64  C1y C    -1.9276    1.8138
            65  O1a O    -1.7793    0.9000
            66  P1b P    -3.4448    0.9483
            67  N4y N    -1.7103    2.7207
            68  O1c O    -3.4034    1.4483
            69  O1c O    -3.9552    0.9345
            70  O3b O    -3.4483    0.4207
            71  C8y C    -2.6241    2.7207
            72  C8x C    -1.7103    3.2483
            73  C8y C    -2.6241    3.2483
            74  N5x N    -3.0862    2.4517
            75  N5x N    -2.1690    3.5172
            76  C8y C    -3.0862    3.5103
            77  C8x C    -3.5379    2.7207
            78  N5x N    -3.5379    3.2483
            79  N1a N    -3.0862    4.0345
BOND        85
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Down
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1 #Up
            14    7  15 1
            15   11  16 1
            16   11  17 1
            17   11  18 1 #Down
            18   15  19 1
            19   15  20 1
            20   16  21 1
            21   17  22 1
            22   19  23 1
            23   21  24 1
            24   23  25 1
            25   24  26 1 #Up
            26   25  27 1
            27   25  28 2
            28   27  29 1
            29   27  30 1
            30   29  31 1
            31   29  32 2
            32   31  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   36  38 2
            38   37  39 1
            39   39  40 1
            40   40  41 1
            41   41  42 1
            42   41  43 2
            43   42  44 1
            44   42  45 1
            45   44  46 1
            46   44  47 1
            47   44  48 1
            48   46  49 1
            49   49  50 1
            50   50  51 1
            51   50  52 1
            52   50  53 2
            53   51  54 1
            54   54  55 1
            55   54  56 1
            56   54  57 2
            57   55  58 1
            58   59  58 1 #Up
            59   59  60 1
            60   59  61 1
            61   60  62 1
            62   60  63 1 #Down
            63   61  64 1
            64   62  65 1 #Down
            65   63  66 1
            66   64  67 1 #Up
            67   66  68 1
            68   66  69 1
            69   66  70 2
            70   67  71 1
            71   67  72 1
            72   71  73 2
            73   71  74 1
            74   72  75 2
            75   73  76 1
            76   74  77 2
            77   76  78 2
            78   76  79 1
            79    7  10 1
            80    8  12 1
            81   13  16 1
            82   22  24 1
            83   62  64 1
            84   73  75 1
            85   77  78 1


entry: C05450
formula: C48H80N7O21P3S
name:
--- 
- 3alpha,7alpha,12alpha,24-Tetrahydroxy-5beta-cholestanoyl-CoA
- 3alpha,7alpha,12alpha,24zeta-Tetrahydroxy-5beta-cholestanoyl-CoA

kcf:
ATOM        80
            1   C1y C    10.7904  -18.5464
            2   C1y C    11.4484  -18.9266
            3   C1z C    10.7980  -17.7785
            4   C1x C     9.4556  -18.5499
            5   C1y C    12.1141  -18.5574
            6   C1y C    11.4449  -19.6911
            7   C1y C    10.1281  -17.4017
            8   C1y C    11.4595  -17.4017
            9   C1a C    10.7835  -16.9926
            10  C1x C     9.4633  -17.7785
            11  C1z C    12.7645  -18.9411
            12  C1x C    12.1176  -17.7895
            13  C1x C    12.0954  -20.0747
            14  O1a O    10.7835  -20.0602
            15  C1c C    10.1358  -16.6303
            16  C1y C    12.7535  -19.7022
            17  C1x C    13.4336  -18.5720
            18  C1a C    12.7611  -18.1697
            19  C1b C     9.4667  -16.2543
            20  C1a C    10.8014  -16.2467
            21  C1x C    13.4081  -20.0892
            22  C1x C    14.0848  -18.9633
            23  C1b C     8.7975  -16.6379
            24  C1y C    14.0737  -19.7201
            25  C1c C     8.1250  -16.2543
            26  O1a O    14.7283  -20.1113
            27  C1c C     7.4635  -16.6379
            28  O1a O     8.1250  -15.4788
            29  C5a C     6.7868  -16.2543
            30  C1a C     7.4635  -17.4128
            31  S2a S     6.1211  -16.6379
            32  O5a O     6.7833  -15.4753
            33  C1b C     5.4409  -16.2467
            34  C1b C     4.7684  -16.6379
            35  N1b N     4.0883  -16.2467
            36  C5a C     3.4156  -16.6379
            37  C1b C     2.7389  -16.2467
            38  O5a O     3.4156  -17.4238
            39  C1b C     2.0587  -16.6379
            40  N1b N     1.3862  -16.2467
            41  C5a C     0.7060  -16.6379
            42  C1c C     0.0335  -16.2467
            43  O5a O     0.7060  -17.4238
            44  C1d C    -0.6467  -16.6379
            45  O1a O     0.0335  -15.4719
            46  C1b C    -1.3268  -16.2467
            47  C1a C    -0.6536  -17.3361
            48  C1a C    -0.6612  -15.8333
            49  O2b O    -1.9960  -16.6379
            50  P1b P    -2.8074  -16.6525
            51  O2c O    -2.8151  -15.0620
            52  O1c O    -2.8185  -17.5773
            53  O3b O    -3.5975  -16.6414
            54  P1b P    -2.8151  -13.4092
            55  O2b O    -1.5681  -13.3905
            56  O1c O    -2.8074  -12.6156
            57  O3b O    -3.5975  -13.3905
            58  C1b C    -0.5009  -12.8901
            59  C1y C     0.2270  -13.1168
            60  C1y C     0.4793  -13.8626
            61  O2x O     0.8671  -12.6634
            62  C1y C     1.2763  -13.8626
            63  O2b O     0.0811  -14.4294
            64  C1y C     1.5141  -13.1279
            65  O1a O     1.7374  -14.4917
            66  P1b P    -0.7490  -14.4184
            67  N4y N     1.8397  -11.7710
            68  O1c O    -0.6867  -13.6725
            69  O1c O    -1.5094  -14.4405
            70  O3b O    -0.7525  -15.2085
            71  C8y C     0.4759  -11.7710
            72  C8x C     1.8397  -10.9850
            73  C8y C     0.4759  -10.9850
            74  N5x N    -0.2154  -12.1733
            75  N5x N     1.1518  -10.5828
            76  C8y C    -0.2154  -10.5939
            77  C8x C    -0.8879  -11.7710
            78  N5x N    -0.8879  -10.9850
            79  N1a N    -0.2154   -9.8178
            80  O1a O    11.4651  -16.6410
BOND        86
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1 #Up
            14    7  15 1
            15   11  16 1
            16   11  17 1
            17   11  18 1
            18   15  19 1
            19   15  20 1
            20   16  21 1
            21   17  22 1
            22   19  23 1
            23   21  24 1
            24   23  25 1
            25   24  26 1 #Up
            26   25  27 1
            27   25  28 1
            28   27  29 1
            29   27  30 1
            30   29  31 1
            31   29  32 2
            32   31  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   36  38 2
            38   37  39 1
            39   39  40 1
            40   40  41 1
            41   41  42 1
            42   41  43 2
            43   42  44 1
            44   42  45 1
            45   44  46 1
            46   44  47 1
            47   44  48 1
            48   46  49 1
            49   49  50 1
            50   50  51 1
            51   50  52 1
            52   50  53 2
            53   51  54 1
            54   54  55 1
            55   54  56 1
            56   54  57 2
            57   55  58 1
            58   59  58 1 #Up
            59   59  60 1
            60   59  61 1
            61   60  62 1
            62   60  63 1 #Down
            63   61  64 1
            64   62  65 1 #Down
            65   63  66 1
            66   64  67 1 #Up
            67   66  68 1
            68   66  69 1
            69   66  70 2
            70   67  71 1
            71   67  72 1
            72   71  73 2
            73   71  74 1
            74   72  75 2
            75   73  76 1
            76   74  77 2
            77   76  78 2
            78   76  79 1
            79    7  10 1
            80    8  12 1
            81   13  16 1
            82   22  24 1
            83   62  64 1
            84   73  75 1
            85   77  78 1
            86    8  80 1 #Up


entry: C05451
name: --- - 7alpha-Hydroxy-5beta-cholestan-3-one
formula: C27H46O2
kcf:
ATOM        29
            1   C1y C     0.3414   -0.2586
            2   C1y C    -0.3724   -0.6586
            3   C1z C     0.3517    0.5690
            4   C1x C     1.1241   -0.5241
            5   C1y C    -1.0793   -0.2414
            6   C1y C    -0.3724   -1.4828
            7   C1y C     1.1414    0.8138
            8   C1x C    -0.3586    0.9862
            9   C1a C     0.3448    1.3931
            10  C1x C     1.6207    0.1414
            11  C1z C    -1.7966   -0.6517
            12  C1x C    -1.0724    0.5793
            13  C1x C    -1.0862   -1.8931
            14  O1a O     0.0345   -2.1931
            15  C1c C     1.1345    1.6448
            16  C1y C    -1.8000   -1.4759
            17  C1x C    -2.5103   -0.2414
            18  C1a C    -1.8035    0.1724
            19  C1b C     1.8448    2.0586
            20  C1a C     0.5448    2.2310
            21  C1x C    -2.5103   -1.8897
            22  C1x C    -3.2241   -0.6517
            23  C1b C     2.5586    1.6483
            24  C5x C    -3.2241   -1.4759
            25  C1b C     2.5552    0.8241
            26  O5x O    -3.8138   -2.0621
            27  C1c C     3.3793    0.8241
            28  C1a C     3.9621    1.4103
            29  C1a C     4.0931    0.4103
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1 #Down
            14    7  15 1
            15   11  16 1
            16   11  17 1
            17   11  18 1
            18   15  19 1
            19   15  20 1
            20   16  21 1
            21   17  22 1
            22   19  23 1
            23   21  24 1
            24   23  25 1
            25   24  26 2
            26   25  27 1
            27   27  28 1
            28   27  29 1
            29    7  10 1
            30    8  12 1
            31   13  16 1
            32   22  24 1


entry: C05452
name: --- - 3alpha,7alpha-Dihydroxy-5beta-cholestane - 5beta-Cholestane-3alpha,7alpha-diol
formula: C27H48O2
kcf:
ATOM        29
            1   C1y C    18.8775  -13.2213
            2   C1y C    17.7033  -13.8989
            3   C1z C    18.8775  -11.8660
            4   C1x C    21.2259  -13.2213
            5   C1y C    16.5349  -13.2213
            6   C1y C    17.6974  -15.2542
            7   C1y C    20.0634  -11.1883
            8   C1x C    17.7033  -11.1883
            9   C1a C    18.8716  -10.6507
            10  C1x C    21.2259  -11.8660
            11  C1z C    15.3490  -13.8989
            12  C1x C    16.5349  -11.8660
            13  C1x C    16.5349  -15.9318
            14  C1c C    20.0634   -9.8330
            15  C1y C    15.3490  -15.2542
            16  C1x C    14.1807  -13.2213
            17  C1a C    15.3373  -12.5436
            18  C1b C    21.2610   -9.1437
            19  C1a C    19.4199   -8.5779
            20  C1x C    14.1807  -15.9318
            21  C1x C    13.0066  -13.8989
            22  C1b C    22.4586   -9.8388
            23  C1y C    13.0066  -15.2542
            24  C1b C    23.6561   -9.1437
            25  O1a O    11.8207  -15.9318
            26  C1c C    24.8595   -9.8388
            27  C1a C    26.0570   -9.1494
            28  C1a C    24.8537  -11.2234
            29  O1a O    18.9079  -15.9530
BOND        32
            1     1   4 1
            2     2   5 1
            3     2   6 1
            4     3   7 1
            5     3   8 1
            6     3   9 1 #Up
            7     4  10 1
            8     5  11 1
            9     5  12 1
            10    6  13 1
            11    7  14 1
            12   11  15 1
            13   11  16 1
            14   11  17 1 #Up
            15   14  18 1
            16   14  19 1 #Down
            17   15  20 1
            18   16  21 1
            19   18  22 1
            20   20  23 1
            21   22  24 1
            22   23  25 1 #Down
            23   24  26 1
            24   26  27 1
            25   26  28 1
            26    7  10 1
            27    8  12 1
            28   13  15 1
            29   21  23 1
            30    1   2 1
            31    6  29 1 #Down
            32    1   3 1


entry: C05453
name: --- - 7alpha,12alpha-Dihydroxy-5beta-cholestan-3-one
formula: C27H46O3
kcf:
ATOM        30
            1   C1y C    -0.3448   -0.7138
            2   C1y C     0.3690   -0.3138
            3   C1y C    -1.0517   -0.2966
            4   C1y C    -0.3448   -1.5379
            5   C1z C     0.3793    0.5138
            6   C1x C     1.1517   -0.5793
            7   C1z C    -1.7690   -0.7069
            8   C1x C    -1.0448    0.5241
            9   C1x C    -1.0586   -1.9483
            10  O1a O     0.0621   -2.2483
            11  C1y C     1.1690    0.7586
            12  C1y C    -0.3310    0.9310
            13  C1a C     0.3724    1.3379
            14  C1x C     1.6483    0.0862
            15  C1y C    -1.7724   -1.5310
            16  C1x C    -2.4828   -0.2931
            17  C1a C    -1.7759    0.1172
            18  C1c C     1.1621    1.5897
            19  O1a O    -0.3345    1.7586
            20  C1x C    -2.4828   -1.9448
            21  C1x C    -3.1966   -0.7069
            22  C1b C     1.8724    2.0069
            23  C1a C     0.5724    2.1759
            24  C5x C    -3.1966   -1.5310
            25  C1b C     2.5862    1.5931
            26  O5x O    -4.2483   -2.2828
            27  C1b C     2.5828    0.7690
            28  C1c C     3.4069    0.7690
            29  C1a C     3.9897    1.3552
            30  C1a C     4.1207    0.3552
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Down
            10    5  11 1
            11    5  12 1
            12    5  13 1
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16    7  17 1
            17   11  18 1
            18   12  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   18  23 1
            23   20  24 1
            24   22  25 1
            25   24  26 2
            26   25  27 1
            27   27  28 1
            28   28  29 1
            29   28  30 1
            30    8  12 1
            31    9  15 1
            32   11  14 1
            33   21  24 1


entry: C05454
formula: C27H48O3
name:
--- 
- 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestane
- 5beta-Cholestane-3alpha,7alpha,12alpha-triol
- 3alpha,7alpha,12alpha-Trihydroxycoprostane

kcf:
ATOM        30
            1   C1y C     7.3829   -6.3167
            2   C1y C     6.6898   -6.7167
            3   C1z C     7.3829   -5.5167
            4   C1x C     8.7691   -6.3167
            5   C1y C     6.0001   -6.3167
            6   C1y C     6.6863   -7.5167
            7   C1y C     8.0829   -5.1167
            8   C1y C     6.6898   -5.1167
            9   C1a C     7.3794   -4.7167
            10  C1x C     8.7691   -5.5167
            11  C1z C     5.3001   -6.7167
            12  C1x C     6.0001   -5.5167
            13  C1x C     6.0001   -7.9167
            14  C1c C     8.0829   -4.3167
            15  C1y C     5.3001   -7.5167
            16  C1x C     4.6105   -6.3167
            17  C1a C     5.2932   -5.9167
            18  C1b C     8.7898   -3.9098
            19  C1a C     7.3725   -3.9064
            20  C1x C     4.6105   -7.9167
            21  C1x C     3.9174   -6.7167
            22  C1b C     9.4967   -4.3201
            23  C1y C     3.9174   -7.5167
            24  C1b C    10.2036   -3.9098
            25  O1a O     3.2174   -7.9167
            26  C1c C    10.9139   -4.3201
            27  C1a C    11.6208   -3.9132
            28  C1a C    10.9105   -5.1374
            29  O1a O     7.4008   -7.9292
            30  O1a O     6.6833   -4.2917
BOND        33
            1     1   4 1
            2     2   5 1
            3     2   6 1
            4     3   7 1
            5     3   8 1
            6     3   9 1 #Up
            7     4  10 1
            8     5  11 1
            9     5  12 1
            10    6  13 1
            11    7  14 1
            12   11  15 1
            13   11  16 1
            14   11  17 1 #Up
            15   14  18 1
            16   14  19 1 #Down
            17   15  20 1
            18   16  21 1
            19   18  22 1
            20   20  23 1
            21   22  24 1
            22   23  25 1 #Down
            23   24  26 1
            24   26  27 1
            25   26  28 1
            26    7  10 1
            27    8  12 1
            28   13  15 1
            29   21  23 1
            30    1   2 1
            31    6  29 1 #Down
            32    1   3 1
            33    8  30 1 #Down


entry: C05455
name: --- - 7alpha-Hydroxycholest-4-en-3-one
formula: C27H44O2
kcf:
ATOM        29
            1   C1y C    22.8581  -16.5898
            2   C1y C    21.6675  -17.2629
            3   C1z C    22.8697  -15.2094
            4   C1x C    24.1639  -17.0327
            5   C1y C    20.4827  -16.5668
            6   C1y C    21.6675  -18.6318
            7   C1y C    24.1926  -14.8011
            8   C1x C    21.6905  -14.5192
            9   C1a C    22.8640  -13.8348
            10  C1x C    24.9864  -15.9285
            11  C1z C    19.2863  -17.2455
            12  C1x C    20.4942  -15.1922
            13  C1x C    20.4712  -19.3162
            14  O1a O    22.3406  -19.8224
            15  C1c C    24.1754  -13.4206
            16  C2y C    19.2806  -18.6260
            17  C1x C    18.1015  -16.5611
            18  C1a C    19.2748  -15.8709
            19  C1a C    23.1976  -12.4372
            20  C2x C    18.1015  -19.3105
            21  C1x C    16.9052  -17.2455
            22  C5x C    16.9052  -18.6260
            23  O5x O    15.1566  -19.8742
            24  C1b C    25.3624  -12.7400
            25  C1b C    26.5749  -13.4400
            26  C1b C    27.7873  -12.7400
            27  C1c C    28.9997  -13.4400
            28  C1a C    30.2122  -12.7400
            29  C1a C    29.9897  -14.4299
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1 #Down
            14    7  15 1
            15   11  16 1
            16   11  17 1
            17   11  18 1
            18   15  19 1
            19   16  20 2
            20   17  21 1
            21   20  22 1
            22   22  23 2
            23    7  10 1
            24    8  12 1
            25   13  16 1
            26   21  22 1
            27   15  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   27  29 1


entry: C05457
name: --- - 7alpha,12alpha-Dihydroxycholest-4-en-3-one
formula: C27H44O3
kcf:
ATOM        30
            1   C1y C    -0.3448   -0.7138
            2   C1y C     0.3690   -0.3138
            3   C1y C    -1.0517   -0.2966
            4   C1y C    -0.3448   -1.5379
            5   C1z C     0.3793    0.5138
            6   C1x C     1.1517   -0.5793
            7   C1z C    -1.7690   -0.7069
            8   C1x C    -1.0448    0.5241
            9   C1x C    -1.0586   -1.9483
            10  O1a O     0.0621   -2.2483
            11  C1y C     1.1690    0.7586
            12  C1y C    -0.3310    0.9310
            13  C1a C     0.3724    1.3379
            14  C1x C     1.6483    0.0862
            15  C2y C    -1.7724   -1.5310
            16  C1x C    -2.4828   -0.2931
            17  C1a C    -1.7759    0.1172
            18  C1c C     1.1621    1.5897
            19  O1a O    -0.3345    1.7586
            20  C2x C    -2.4828   -1.9448
            21  C1x C    -3.1966   -0.7069
            22  C1b C     1.8724    2.0069
            23  C1a C     0.5724    2.1759
            24  C5x C    -3.1966   -1.5310
            25  C1b C     2.5862    1.5931
            26  O5x O    -4.2483   -2.2828
            27  C1b C     2.5828    0.7690
            28  C1c C     3.4069    0.7690
            29  C1a C     3.9897    1.3552
            30  C1a C     4.1207    0.3552
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Down
            10    5  11 1
            11    5  12 1
            12    5  13 1
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16    7  17 1
            17   11  18 1
            18   12  19 1 #Down
            19   15  20 2
            20   16  21 1
            21   18  22 1
            22   18  23 1
            23   20  24 1
            24   22  25 1
            25   24  26 2
            26   25  27 1
            27   27  28 1
            28   28  29 1
            29   28  30 1
            30    8  12 1
            31    9  15 1
            32   11  14 1
            33   21  24 1


entry: C05460
name: --- - 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholest-24-enoyl-CoA
formula: C48H78N7O20P3S
kcf:
ATOM        79
            1   C1y C    10.1237  -15.5130
            2   C1y C    10.7818  -15.8932
            3   C1z C    10.1314  -14.7452
            4   C1x C     8.7889  -15.5165
            5   C1y C    11.4474  -15.5241
            6   C1y C    10.7783  -16.6578
            7   C1y C     9.4615  -14.3684
            8   C1y C    10.7928  -14.3684
            9   C1a C    10.1168  -13.9592
            10  C1x C     8.7966  -14.7452
            11  C1z C    12.0978  -15.9078
            12  C1x C    11.4509  -14.7561
            13  C1x C    11.4288  -17.0414
            14  O1a O    10.1168  -17.0268
            15  C1c C     9.4691  -13.5970
            16  C1y C    12.0868  -16.6689
            17  C1x C    12.7669  -15.5387
            18  C1a C    12.0944  -15.1363
            19  C1b C     8.8000  -13.2210
            20  C1a C    10.1348  -13.2134
            21  C1x C    12.7414  -17.0559
            22  C1x C    13.4181  -15.9299
            23  C1b C     8.1309  -13.6046
            24  C1y C    13.4070  -16.6867
            25  C2b C     7.4583  -13.2210
            26  O1a O    14.0616  -17.0780
            27  C2c C     6.7969  -13.6046
            28  C5a C     6.1202  -13.2210
            29  C1a C     6.7969  -14.3794
            30  S2a S     5.4544  -13.6046
            31  O5a O     6.1167  -12.4419
            32  C1b C     4.7742  -13.2134
            33  C1b C     4.1017  -13.6046
            34  N1b N     3.4216  -13.2134
            35  C5a C     2.7490  -13.6046
            36  C1b C     2.0723  -13.2134
            37  O5a O     2.7490  -14.3905
            38  C1b C     1.3921  -13.6046
            39  N1b N     0.7195  -13.2134
            40  C5a C     0.0393  -13.6046
            41  C1c C    -0.6332  -13.2134
            42  O5a O     0.0393  -14.3905
            43  C1d C    -1.3134  -13.6046
            44  O1a O    -0.6332  -12.4385
            45  C1b C    -1.9935  -13.2134
            46  C1a C    -1.3203  -14.3027
            47  C1a C    -1.3279  -12.8000
            48  O2b O    -2.6626  -13.6046
            49  P1b P    -3.4741  -13.6191
            50  O2c O    -3.4818  -12.0286
            51  O1c O    -3.4852  -14.5440
            52  O3b O    -4.2642  -13.6081
            53  P1b P    -3.4818  -10.3759
            54  O2b O    -2.2348  -10.3572
            55  O1c O    -3.4741   -9.5823
            56  O3b O    -4.2642  -10.3572
            57  C1b C    -1.1676   -9.8568
            58  C1y C    -0.4397  -10.0835
            59  C1y C    -0.1874  -10.8293
            60  O2x O     0.2004   -9.6301
            61  C1y C     0.6096  -10.8293
            62  O2b O    -0.5855  -11.3961
            63  C1y C     0.8474  -10.0945
            64  O1a O     1.0707  -11.4583
            65  P1b P    -1.4156  -11.3850
            66  N4y N     1.1730   -8.7376
            67  O1c O    -1.3534  -10.6392
            68  O1c O    -2.1760  -11.4072
            69  O3b O    -1.4191  -12.1751
            70  C8y C    -0.1908   -8.7376
            71  C8x C     1.1730   -7.9517
            72  C8y C    -0.1908   -7.9517
            73  N5x N    -0.8820   -9.1400
            74  N5x N     0.4852   -7.5495
            75  C8y C    -0.8820   -7.5605
            76  C8x C    -1.5546   -8.7376
            77  N5x N    -1.5546   -7.9517
            78  N1a N    -0.8820   -6.7845
            79  O1a O    10.7776  -13.4035
BOND        85
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1 #Up
            14    7  15 1
            15   11  16 1
            16   11  17 1
            17   11  18 1
            18   15  19 1
            19   15  20 1
            20   16  21 1
            21   17  22 1
            22   19  23 1
            23   21  24 1
            24   23  25 1
            25   24  26 1 #Up
            26   25  27 2
            27   27  28 1
            28   27  29 1
            29   28  30 1
            30   28  31 2
            31   30  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   35  37 2
            37   36  38 1
            38   38  39 1
            39   39  40 1
            40   40  41 1
            41   40  42 2
            42   41  43 1
            43   41  44 1
            44   43  45 1
            45   43  46 1
            46   43  47 1
            47   45  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 1
            51   49  52 2
            52   50  53 1
            53   53  54 1
            54   53  55 1
            55   53  56 2
            56   54  57 1
            57   58  57 1 #Up
            58   58  59 1
            59   58  60 1
            60   59  61 1
            61   59  62 1 #Down
            62   60  63 1
            63   61  64 1 #Down
            64   62  65 1
            65   63  66 1 #Up
            66   65  67 1
            67   65  68 1
            68   65  69 2
            69   66  70 1
            70   66  71 1
            71   70  72 2
            72   70  73 1
            73   71  74 2
            74   72  75 1
            75   73  76 2
            76   75  77 2
            77   75  78 1
            78    7  10 1
            79    8  12 1
            80   13  16 1
            81   22  24 1
            82   61  63 1
            83   72  74 1
            84   76  77 1
            85    8  79 1 #Up


entry: C05461
name: --- - Chenodeoxyglycocholoyl-CoA
formula: C45H74N7O19P3S
kcf:
ATOM        75
            1   C1y C     4.1034   -1.9897
            2   C1y C     4.5862   -2.2690
            3   C1z C     4.1069   -1.4345
            4   C1x C     3.1379   -1.9897
            5   C1y C     5.0655   -1.9931
            6   C1y C     4.5793   -2.8207
            7   C1y C     3.6241   -1.1517
            8   C1x C     4.5897   -1.1586
            9   C1a C     4.1034   -0.8690
            10  C1x C     3.1414   -1.4345
            11  C1z C     5.5448   -2.2793
            12  C1x C     5.0690   -1.4414
            13  C1x C     5.0552   -3.1034
            14  O1a O     4.0966   -3.0931
            15  C1c C     3.6241   -0.5966
            16  C1y C     5.5379   -2.8276
            17  C1x C     6.0241   -2.0035
            18  C1a C     5.5379   -1.7172
            19  C1b C     3.1414   -0.3172
            20  C1a C     4.1103   -0.3172
            21  C1x C     6.0103   -3.1069
            22  C1x C     6.4965   -2.2862
            23  C1b C     2.6552   -0.5966
            24  C1y C     6.4931   -2.8379
            25  C5a C     2.1690   -0.3172
            26  O1a O     6.9690   -3.1207
            27  S2a S     1.6897   -0.5966
            28  O5a O     2.1690    0.2414
            29  C1b C     1.2034   -0.3172
            30  C1b C     0.7138   -0.5966
            31  N1b N     0.2241   -0.3172
            32  C5a C    -0.2586   -0.5966
            33  C1b C    -0.7448   -0.3172
            34  O5a O    -0.2586   -1.1621
            35  C1b C    -1.2345   -0.5966
            36  N1b N    -1.7207   -0.3172
            37  C5a C    -2.2069   -0.5966
            38  C1c C    -2.6966   -0.3172
            39  O5a O    -2.2069   -1.1621
            40  C1d C    -3.1828   -0.5966
            41  O1a O    -2.6966    0.2483
            42  C1b C    -3.6724   -0.3172
            43  C1a C    -3.1931   -1.1000
            44  C1a C    -3.1966   -0.0172
            45  O2b O    -4.1552   -0.5966
            46  P1b P    -4.7448   -0.6103
            47  O2c O    -4.7448    0.5379
            48  O1c O    -4.7517   -1.2759
            49  O3b O    -5.3069   -0.6000
            50  P1b P    -4.7448    1.7276
            51  O2b O    -3.8483    1.7379
            52  O1c O    -4.7414    2.2966
            53  O3b O    -5.3069    1.7379
            54  C1b C    -3.0759    2.1034
            55  C1y C    -2.5517    1.9379
            56  C1y C    -2.3724    1.4000
            57  O2x O    -2.0931    2.2690
            58  C1y C    -1.7966    1.4000
            59  O2b O    -2.6586    0.9966
            60  C1y C    -1.6276    1.9310
            61  O1a O    -1.4655    0.9483
            62  P1b P    -3.2552    1.0035
            63  N4y N    -1.3966    2.9069
            64  O1c O    -3.2172    1.5379
            65  O1c O    -3.8103    0.9897
            66  O3b O    -3.2621    0.4345
            67  C8y C    -2.3793    2.9069
            68  C8x C    -1.3931    3.4759
            69  C8y C    -2.3793    3.4759
            70  N5x N    -2.8724    2.6207
            71  N5x N    -1.8828    3.7621
            72  C8y C    -2.8724    3.7552
            73  C8x C    -3.3586    2.9069
            74  N5x N    -3.3586    3.4759
            75  N1a N    -2.8724    4.3207
BOND        81
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Down
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1 #Up
            14    7  15 1
            15   11  16 1
            16   11  17 1
            17   11  18 1 #Down
            18   15  19 1
            19   15  20 1
            20   16  21 1
            21   17  22 1
            22   19  23 1
            23   21  24 1
            24   23  25 1
            25   24  26 1 #Up
            26   25  27 1
            27   25  28 2
            28   27  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   32  34 2
            34   33  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
            38   37  39 2
            39   38  40 1
            40   38  41 1
            41   40  42 1
            42   40  43 1
            43   40  44 1
            44   42  45 1
            45   45  46 1
            46   46  47 1
            47   46  48 1
            48   46  49 2
            49   47  50 1
            50   50  51 1
            51   50  52 1
            52   50  53 2
            53   51  54 1
            54   55  54 1 #Up
            55   55  56 1
            56   55  57 1
            57   56  58 1
            58   56  59 1 #Down
            59   57  60 1
            60   58  61 1 #Down
            61   59  62 1
            62   60  63 1 #Up
            63   62  64 1
            64   62  65 1
            65   62  66 2
            66   63  67 1
            67   63  68 1
            68   67  69 2
            69   67  70 1
            70   68  71 2
            71   69  72 1
            72   70  73 2
            73   72  74 2
            74   72  75 1
            75    7  10 1
            76    8  12 1
            77   13  16 1
            78   22  24 1
            79   58  60 1
            80   69  71 1
            81   73  74 1


entry: C05462
name: --- - Chenodeoxyglycocholate
formula: C26H43NO5
kcf:
ATOM        32
            1   C1y C    -0.2138   -0.6345
            2   C1y C    -0.9172   -1.0448
            3   C1z C    -0.2138    0.1759
            4   C1x C     1.1793   -0.6310
            5   C1y C    -1.6207   -0.6345
            6   C1y C    -0.9138   -1.8586
            7   C1y C     0.4862    0.5897
            8   C1x C    -0.9172    0.5862
            9   C1a C    -0.2207    0.9897
            10  C1x C     1.1862    0.1793
            11  C1z C    -2.3241   -1.0483
            12  C1x C    -1.6207    0.1759
            13  C1x C    -1.6172   -2.2655
            14  O1a O    -0.2069   -2.2621
            15  C1c C     0.4793    1.4000
            16  C1y C    -2.3241   -1.8586
            17  C1x C    -3.0276   -0.6379
            18  C1a C    -2.3310   -0.2276
            19  C1b C     1.1793    1.8069
            20  C1a C    -0.2241    1.8035
            21  C1x C    -3.0276   -2.2621
            22  C1x C    -3.7345   -1.0448
            23  C1b C     1.8862    1.4000
            24  C1y C    -3.7345   -1.8586
            25  C5a C     2.5862    1.8069
            26  O1a O    -4.4345   -2.2621
            27  N1b N     3.2897    1.4000
            28  O5a O     2.5862    2.6172
            29  C1b C     3.9897    1.8069
            30  C6a C     4.6931    1.4000
            31  O6a O     5.3931    1.8069
            32  O6a O     4.6931    0.5897
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1 #Down
            14    7  15 1
            15   11  16 1
            16   11  17 1
            17   11  18 1 #Up
            18   15  19 1
            19   15  20 1
            20   16  21 1
            21   17  22 1
            22   19  23 1
            23   21  24 1
            24   23  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   25  28 2
            28   27  29 1
            29   29  30 1
            30   30  31 1
            31   30  32 2
            32    7  10 1
            33    8  12 1
            34   13  16 1
            35   22  24 1


entry: C05463
name: --- - Taurodeoxycholate
formula: C26H45NO6S
kcf:
ATOM        34
            1   C1y C    -0.5862   -0.8207
            2   C1y C    -1.2862   -1.2241
            3   C1z C    -0.5759   -0.0103
            4   C1x C     0.8138   -0.8379
            5   C1y C    -1.9862   -0.8103
            6   C1x C    -1.2862   -2.0345
            7   C1y C     0.1310    0.3828
            8   C1y C    -1.2724    0.3966
            9   C1a C    -0.5793    0.8000
            10  C1x C     0.8241   -0.0276
            11  C1z C    -2.6897   -1.2172
            12  C1x C    -1.9793    0.0000
            13  C1x C    -1.9931   -2.4345
            14  C1c C     0.1414    1.1931
            15  O1a O    -1.2759    1.2138
            16  C1y C    -2.6931   -2.0276
            17  C1x C    -3.3931   -0.8069
            18  C1a C    -2.6966   -0.4034
            19  C1b C     0.8483    1.5931
            20  C1a C    -0.5586    1.6103
            21  C1x C    -3.3931   -2.4310
            22  C1x C    -4.0966   -1.2172
            23  C1b C     1.5483    1.1793
            24  C1y C    -4.0966   -2.0276
            25  C5a C     2.2517    1.5759
            26  O1a O    -4.8000   -2.4276
            27  N1b N     2.9483    1.1586
            28  O5a O     2.2483    2.3897
            29  C1b C     3.6586    1.5552
            30  C1b C     4.3517    1.1414
            31  S4a S     5.1655    1.1414
            32  O1d O     5.9793    1.1414
            33  O3c O     5.1621    1.9552
            34  O3c O     5.1621    0.3310
BOND        37
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1 #Down
            15   11  16 1
            16   11  17 1
            17   11  18 1 #Up
            18   14  19 1
            19   14  20 1
            20   16  21 1
            21   17  22 1
            22   19  23 1
            23   21  24 1
            24   23  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   25  28 2
            28   27  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   31  33 2
            33   31  34 2
            34    7  10 1
            35    8  12 1
            36   13  16 1
            37   22  24 1


entry: C05464
name: --- - Glycodeoxycholate
formula: C26H43NO5
kcf:
ATOM        32
            1   C1y C    -0.2000   -0.7483
            2   C1y C    -0.9034   -1.1517
            3   C1z C    -0.1897    0.0621
            4   C1x C     1.1966   -0.7655
            5   C1y C    -1.6000   -0.7379
            6   C1x C    -0.9034   -1.9621
            7   C1y C     0.5138    0.4552
            8   C1y C    -0.8897    0.4690
            9   C1a C    -0.1966    0.8724
            10  C1x C     1.2069    0.0448
            11  C1z C    -2.3069   -1.1448
            12  C1x C    -1.5931    0.0724
            13  C1x C    -1.6069   -2.3621
            14  C1c C     0.5103    1.2690
            15  O1a O    -0.8966    1.2862
            16  C1y C    -2.3103   -1.9552
            17  C1x C    -3.0069   -0.7345
            18  C1a C    -2.3172   -0.3310
            19  C1b C     1.2103    1.6828
            20  C1a C    -0.1966    1.6759
            21  C1x C    -3.0069   -2.3586
            22  C1x C    -3.7172   -1.1448
            23  C1b C     1.9138    1.2724
            24  C1y C    -3.7172   -1.9552
            25  C5a C     2.6138    1.6828
            26  O1a O    -4.4207   -2.3552
            27  N1b N     3.3172    1.2724
            28  O5a O     2.6138    2.4931
            29  C1b C     4.0172    1.6828
            30  C6a C     4.7207    1.2724
            31  O6a O     5.4207    1.6828
            32  O6a O     4.7207    0.4621
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1 #Down
            15   11  16 1
            16   11  17 1
            17   11  18 1 #Up
            18   14  19 1
            19   14  20 1
            20   16  21 1
            21   17  22 1
            22   19  23 1
            23   21  24 1
            24   23  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   25  28 2
            28   27  29 1
            29   29  30 1
            30   30  31 1
            31   30  32 2
            32    7  10 1
            33    8  12 1
            34   13  16 1
            35   22  24 1


entry: C05465
name: --- - Taurochenodeoxycholate - Chenodeoxycholoyltaurine
formula: C26H45NO6S
kcf:
ATOM        34
            1   C1y C    26.6699  -20.9200
            2   C1y C    25.4794  -21.6027
            3   C1z C    26.6816  -19.5542
            4   C1x C    29.0338  -20.9491
            5   C1y C    24.3003  -20.9083
            6   C1y C    25.4794  -22.9745
            7   C1y C    27.8781  -18.8830
            8   C1x C    25.5026  -18.8598
            9   C1a C    26.6699  -18.1768
            10  C1x C    29.0512  -19.5833
            11  C1z C    23.0980  -21.5913
            12  C1x C    24.2420  -19.5369
            13  C1x C    24.2886  -23.6573
            14  O1a O    26.6642  -23.6632
            15  C1c C    27.8955  -17.5057
            16  C1y C    23.0920  -22.9685
            17  C1x C    21.9189  -20.9025
            18  C1a C    23.0864  -20.2139
            19  C1b C    29.0920  -16.8344
            20  C1a C    26.7050  -16.8053
            21  C1x C    21.9189  -23.6516
            22  C1x C    20.7167  -21.5913
            23  C1b C    30.2768  -17.5289
            24  C1y C    20.7167  -22.9685
            25  C5a C    31.4676  -16.8635
            26  O1a O    19.7361  -23.9376
            27  N1b N    32.6525  -17.5639
            28  O5a O    31.4850  -15.4920
            29  C1b C    33.8430  -16.9044
            30  C1b C    35.0278  -17.5989
            31  S4a S    36.4053  -17.5989
            32  O1d O    37.7769  -17.5989
            33  O3c O    36.4635  -16.2274
            34  O3c O    36.4635  -18.9764
BOND        37
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1 #Down
            14    7  15 1
            15   11  16 1
            16   11  17 1
            17   11  18 1 #Up
            18   15  19 1
            19   15  20 1 #Down
            20   16  21 1
            21   17  22 1
            22   19  23 1
            23   21  24 1
            24   23  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   25  28 2
            28   27  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   31  33 2
            33   31  34 2
            34    7  10 1
            35    8  12 1
            36   13  16 1
            37   22  24 1


entry: C05466
name: --- - Glycochenodeoxycholate
formula: C26H43NO5
kcf:
ATOM        32
            1   C1y C    24.7449  -21.0875
            2   C1y C    23.4790  -21.7702
            3   C1z C    24.6925  -19.7224
            4   C1x C    27.0435  -21.0468
            5   C1y C    22.3006  -21.0701
            6   C1y C    23.4790  -23.1411
            7   C1y C    25.8826  -19.0457
            8   C1x C    23.5023  -19.0223
            9   C1a C    24.6809  -18.3456
            10  C1x C    27.0494  -19.7517
            11  C1z C    21.1047  -21.7585
            12  C1x C    22.3123  -19.6991
            13  C1x C    22.2890  -23.8178
            14  O1a O    24.6749  -23.8295
            15  C1c C    25.8942  -17.6748
            16  C1y C    21.0988  -23.1294
            17  C1x C    19.9204  -21.0642
            18  C1a C    21.0930  -20.3817
            19  C1b C    27.0902  -17.0038
            20  C1a C    24.7159  -16.9747
            21  C1x C    19.9204  -23.8178
            22  C1x C    18.7245  -21.7585
            23  C1b C    28.2861  -17.6805
            24  C1y C    18.7245  -23.1294
            25  C5a C    29.4704  -16.9981
            26  O1a O    17.5402  -23.8178
            27  N1b N    30.6605  -17.6805
            28  O5a O    29.4704  -15.6213
            29  C1b C    31.8447  -16.9981
            30  C6a C    33.0349  -17.6805
            31  O6a O    34.2192  -16.9921
            32  O6a O    33.0349  -19.0574
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1 #Down
            14    7  15 1
            15   11  16 1
            16   11  17 1
            17   11  18 1 #Up
            18   15  19 1
            19   15  20 1 #Down
            20   16  21 1
            21   17  22 1
            22   19  23 1
            23   21  24 1
            24   23  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   25  28 2
            28   27  29 1
            29   29  30 1
            30   30  31 1
            31   30  32 2
            32    7  10 1
            33    8  12 1
            34   13  16 1
            35   22  24 1


entry: C05467
name: --- - 3alpha,7alpha,12alpha-Trihydroxy-5beta-24-oxocholestanoyl-CoA
formula: C48H78N7O21P3S
kcf:
ATOM        80
            1   C1y C     4.6966   -2.0793
            2   C1y C     4.2517   -1.8207
            3   C1y C     5.1414   -1.8241
            4   C1y C     4.6897   -2.5897
            5   C1z C     4.2552   -1.3069
            6   C1x C     3.3552   -1.8172
            7   C1z C     5.5862   -2.0897
            8   C1x C     5.1448   -1.3103
            9   C1x C     5.1310   -2.8517
            10  O1a O     4.3241   -2.9483
            11  C1y C     3.8103   -1.0483
            12  C1y C     4.7000   -1.0552
            13  C1a C     4.2517   -0.7897
            14  C1x C     3.3586   -1.3035
            15  C1y C     5.5793   -2.5966
            16  C1x C     6.0310   -1.8345
            17  C1a C     5.5828   -1.5724
            18  C1c C     3.8172   -0.5345
            19  O1a O     5.0621   -0.6862
            20  C1x C     6.0207   -2.8586
            21  C1x C     6.4690   -2.1000
            22  C1b C     3.3621   -0.2690
            23  C1a C     4.2655   -0.2690
            24  C1y C     6.4621   -2.6103
            25  C1b C     2.9103   -0.5345
            26  O1a O     6.8207   -2.9655
            27  C5a C     2.4586   -0.2690
            28  C1c C     2.0069   -0.5345
            29  O5a O     2.4586    0.2517
            30  C5a C     1.5552   -0.2655
            31  C1a C     2.0069   -1.0552
            32  S2a S     1.1000   -0.5276
            33  O5a O     1.5483    0.2310
            34  C1b C     0.6448   -0.2621
            35  C1b C     0.1862   -0.5276
            36  N1b N    -0.2724   -0.2621
            37  C5a C    -0.7276   -0.5276
            38  C1b C    -1.1793   -0.2621
            39  O5a O    -0.7276   -1.0552
            40  C1b C    -1.6379   -0.5276
            41  N1b N    -2.0931   -0.2655
            42  C5a C    -2.5517   -0.5276
            43  C1c C    -3.0035   -0.2655
            44  O5a O    -2.5517   -1.0552
            45  C1d C    -3.4655   -0.5276
            46  O1a O    -3.0035    0.2621
            47  C1b C    -3.9172   -0.2655
            48  C1a C    -3.4690   -1.0000
            49  C1a C    -3.4724    0.0172
            50  O2b O    -4.3724   -0.5276
            51  P1b P    -4.9207   -0.5379
            52  O2c O    -4.9207    0.5345
            53  O1c O    -4.9276   -1.1621
            54  O3b O    -5.4483   -0.5345
            55  P1b P    -4.9207    1.6483
            56  O2b O    -4.0828    1.6586
            57  O1c O    -4.9207    2.1793
            58  O3b O    -5.4552    1.6552
            59  C1b C    -3.3621    2.0000
            60  C1y C    -2.8690    1.8414
            61  C1y C    -2.7034    1.3414
            62  O2x O    -2.4448    2.1517
            63  C1y C    -2.1655    1.3414
            64  O2b O    -2.9724    0.9655
            65  C1y C    -2.0035    1.8379
            66  O1a O    -1.8586    0.9172
            67  P1b P    -3.5345    0.9690
            68  N4y N    -1.7862    2.7483
            69  O1c O    -3.4897    1.4724
            70  O1c O    -4.0517    0.9552
            71  O3b O    -3.5379    0.4345
            72  C8y C    -2.7069    2.7483
            73  C8x C    -1.7862    3.2828
            74  C8y C    -2.7069    3.2828
            75  N5x N    -3.1690    2.4862
            76  N5x N    -2.2448    3.5552
            77  C8y C    -3.1690    3.5483
            78  C8x C    -3.6276    2.7483
            79  N5x N    -3.6276    3.2828
            80  N1a N    -3.1724    4.0724
BOND        86
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Up
            10    5  11 1
            11    5  12 1
            12    5  13 1
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16    7  17 1
            17   11  18 1
            18   12  19 1 #Up
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   18  23 1
            23   20  24 1
            24   22  25 1
            25   24  26 1 #Up
            26   25  27 1
            27   27  28 1
            28   27  29 2
            29   28  30 1
            30   28  31 1
            31   30  32 1
            32   30  33 2
            33   32  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
            38   37  39 2
            39   38  40 1
            40   40  41 1
            41   41  42 1
            42   42  43 1
            43   42  44 2
            44   43  45 1
            45   43  46 1
            46   45  47 1
            47   45  48 1
            48   45  49 1
            49   47  50 1
            50   50  51 1
            51   51  52 1
            52   51  53 1
            53   51  54 2
            54   52  55 1
            55   55  56 1
            56   55  57 1
            57   55  58 2
            58   56  59 1
            59   60  59 1 #Up
            60   60  61 1
            61   60  62 1
            62   61  63 1
            63   61  64 1 #Down
            64   62  65 1
            65   63  66 1 #Down
            66   64  67 1
            67   65  68 1 #Up
            68   67  69 1
            69   67  70 1
            70   67  71 2
            71   68  72 1
            72   68  73 1
            73   72  74 2
            74   72  75 1
            75   73  76 2
            76   74  77 1
            77   75  78 2
            78   77  79 2
            79   77  80 1
            80    8  12 1
            81    9  15 1
            82   11  14 1
            83   21  24 1
            84   63  65 1
            85   74  76 1
            86   78  79 1


entry: C05468
name: --- - 5beta-Cyprinolsulfate
formula: C27H48O8S
kcf:
ATOM        36
            1   C1y C    -1.2897   -0.8379
            2   C1y C    -0.5759   -0.4379
            3   C1y C    -1.9966   -0.4207
            4   C1y C    -1.2897   -1.6621
            5   C1z C    -0.5655    0.3897
            6   C1x C     0.2103   -0.7034
            7   C1z C    -2.7138   -0.8310
            8   C1x C    -1.9897    0.4000
            9   C1x C    -2.0035   -2.0724
            10  O1a O    -0.8828   -2.3724
            11  C1y C     0.2241    0.6379
            12  C1y C    -1.2759    0.8069
            13  C1a C    -0.5724    1.2138
            14  C1x C     0.7034   -0.0379
            15  C1y C    -2.7172   -1.6552
            16  C1x C    -3.4241   -0.4172
            17  C1a C    -2.7207   -0.0069
            18  C1c C     0.2172    1.4655
            19  O1a O    -1.2793    1.6345
            20  C1x C    -3.4241   -2.0690
            21  C1x C    -4.1414   -0.8310
            22  C1b C     0.9276    1.8828
            23  C1a C    -0.3724    2.0517
            24  C1y C    -4.1414   -1.6552
            25  C1b C     1.6414    1.4690
            26  O1a O    -5.1931   -2.4069
            27  C1b C     1.6379    0.6448
            28  C1c C     2.4621    0.6448
            29  C1b C     3.1759    1.0621
            30  C1b C     3.1759    0.2310
            31  O2a O     3.9724    0.8897
            32  O1a O     3.1724   -0.5897
            33  S4a S     5.0586    0.8931
            34  O1d O     5.0552    1.7207
            35  O3c O     5.8828    0.8931
            36  O3c O     5.0552    0.0690
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Down
            10    5  11 1
            11    5  12 1
            12    5  13 1
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16    7  17 1
            17   11  18 1
            18   12  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   18  23 1
            23   20  24 1
            24   22  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   27  28 1
            28   28  29 1
            29   28  30 1
            30   29  31 1
            31   30  32 1
            32   31  33 1
            33   33  34 1
            34   33  35 2
            35   33  36 2
            36    8  12 1
            37    9  15 1
            38   11  14 1
            39   21  24 1


entry: C05469
formula: C21H30O5
name:
--- 
- 17alpha,21-Dihydroxy-5beta-pregnane-3,11,20-trione
- 5beta-Pregnane-17alpha,21-diol-3,11,20-trione
- 4,5beta-Dihydrocortisone

kcf:
ATOM        26
            1   C1y C     1.8069   -0.6138
            2   C1y C     0.4897   -1.3897
            3   C1z C     1.7931    0.9345
            4   C1x C     3.2621   -1.0793
            5   C1y C    -0.8310   -0.6310
            6   C1x C     0.4897   -2.9276
            7   C1z C     3.2483    1.3931
            8   C1x C     0.4897    1.6586
            9   C1a C     1.3586    2.3828
            10  C1x C     4.1310    0.1793
            11  C1z C    -2.1448   -1.4034
            12  C5x C    -0.8310    0.9000
            13  C1x C    -0.8310   -3.6862
            14  C5a C     2.9138    2.8897
            15  O1a O     4.4931    2.3034
            16  C1y C    -2.1310   -2.9586
            17  C1x C    -3.4724   -0.6483
            18  C1a C    -2.1448    0.1207
            19  O5x O    -2.1448    1.6897
            20  C1b C     4.0379    3.9310
            21  O5a O     1.4621    3.3621
            22  C1x C    -3.4517   -3.7207
            23  C1x C    -4.7897   -1.4276
            24  O1a O     3.7034    5.4035
            25  C5x C    -4.7759   -2.9448
            26  O5x O    -6.1276   -3.7207
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1 #Up
            14    7  15 1 #Down
            15   11  16 1
            16   11  17 1
            17   11  18 1 #Up
            18   12  19 2
            19   14  20 1
            20   14  21 2
            21   16  22 1
            22   17  23 1
            23   20  24 1
            24   22  25 1
            25   25  26 2
            26    7  10 1
            27    8  12 1
            28   13  16 1
            29   23  25 1


entry: C05470
name: --- - Urocortisone
formula: C21H32O5
kcf:
ATOM        26
            1   C1y C     1.8069   -0.6138
            2   C1y C     0.4897   -1.3897
            3   C1z C     1.7931    0.9345
            4   C1x C     3.2621   -1.0793
            5   C1y C    -0.8310   -0.6310
            6   C1x C     0.4897   -2.9276
            7   C1z C     3.2483    1.3931
            8   C1x C     0.4897    1.6586
            9   C1a C     1.3586    2.3828
            10  C1x C     4.1310    0.1793
            11  C1z C    -2.1448   -1.4034
            12  C5x C    -0.8310    0.9000
            13  C1x C    -0.8310   -3.6862
            14  C5a C     2.9138    2.8897
            15  O1a O     4.4931    2.3034
            16  C1y C    -2.1310   -2.9586
            17  C1x C    -3.4724   -0.6483
            18  C1a C    -2.1448    0.1207
            19  O5x O    -2.1448    1.6897
            20  C1b C     4.0379    3.9310
            21  O5a O     1.4621    3.3621
            22  C1x C    -3.4517   -3.7207
            23  C1x C    -4.7897   -1.4276
            24  O1a O     3.7034    5.4035
            25  C1y C    -4.7759   -2.9448
            26  O1a O    -6.1276   -3.7207
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Down
            15   11  16 1
            16   11  17 1
            17   11  18 1
            18   12  19 2
            19   14  20 1
            20   14  21 2
            21   16  22 1
            22   17  23 1
            23   20  24 1
            24   22  25 1
            25   25  26 1 #Down
            26    7  10 1
            27    8  12 1
            28   13  16 1
            29   23  25 1


entry: C05471
formula: C21H32O5
name:
--- 
- 11beta,17alpha,21-Trihydroxy-5beta-pregnane-3,20-dione
- 5beta-Pregnane-11beta,17alpha,21-triol-3,20-dione

kcf:
ATOM        26
            1   C1y C     1.5103   -0.4172
            2   C1y C     0.1931   -1.1586
            3   C1z C     1.5241    1.0655
            4   C1x C     2.9207   -0.8655
            5   C1y C    -1.1000   -0.4172
            6   C1x C     0.1931   -2.6655
            7   C1z C     2.9414    1.5138
            8   C1x C     0.1931    1.8207
            9   C1a C     1.8345    2.5448
            10  C1x C     3.7655    0.3379
            11  C1z C    -2.4103   -1.1586
            12  C1y C    -1.1000    1.0793
            13  C1x C    -1.1000   -3.4069
            14  C5a C     3.5793    2.8724
            15  O1a O     4.4483    1.4207
            16  C1y C    -2.4241   -2.6414
            17  C1x C    -3.7034   -0.4172
            18  C1a C    -2.4103    0.3379
            19  O1a O    -2.4103    1.8379
            20  C1b C     5.0621    3.0138
            21  O5a O     2.7172    4.1000
            22  C1x C    -3.7172   -3.3862
            23  C1x C    -5.0138   -1.1586
            24  O1a O     5.9069    1.7828
            25  C5x C    -5.0276   -2.6414
            26  O5x O    -6.3690   -3.3862
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1 #Up
            14    7  15 1 #Down
            15   11  16 1
            16   11  17 1
            17   11  18 1 #Up
            18   12  19 1 #Up
            19   14  20 1
            20   14  21 2
            21   16  22 1
            22   17  23 1
            23   20  24 1
            24   22  25 1
            25   25  26 2
            26    7  10 1
            27    8  12 1
            28   13  16 1
            29   23  25 1


entry: C05472
name: --- - Urocortisol - 5beta-Pregnane-3alpha,11beta,17alpha,21-tetrol-20-one
formula: C21H34O5
kcf:
ATOM        26
            1   C1y C     1.5103   -0.4172
            2   C1y C     0.1931   -1.1586
            3   C1z C     1.5241    1.0655
            4   C1x C     2.9207   -0.8655
            5   C1y C    -1.1000   -0.4172
            6   C1x C     0.1931   -2.6655
            7   C1z C     2.9414    1.5138
            8   C1x C     0.1931    1.8207
            9   C1a C     1.8345    2.5448
            10  C1x C     3.7655    0.3379
            11  C1z C    -2.4103   -1.1586
            12  C1y C    -1.1000    1.0793
            13  C1x C    -1.1000   -3.4069
            14  C5a C     3.5793    2.8724
            15  O1a O     4.4483    1.4207
            16  C1y C    -2.4241   -2.6414
            17  C1x C    -3.7034   -0.4172
            18  C1a C    -2.4103    0.3379
            19  O1a O    -2.4103    1.8379
            20  C1b C     5.0621    3.0138
            21  O5a O     2.7172    4.1000
            22  C1x C    -3.7172   -3.3862
            23  C1x C    -5.0138   -1.1586
            24  O1a O     5.9069    1.7828
            25  C1y C    -5.0276   -2.6414
            26  O1a O    -6.3690   -3.3862
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Down
            15   11  16 1
            16   11  17 1
            17   11  18 1
            18   12  19 1
            19   14  20 1
            20   14  21 2
            21   16  22 1
            22   17  23 1
            23   20  24 1
            24   22  25 1
            25   25  26 1 #Down
            26    7  10 1
            27    8  12 1
            28   13  16 1
            29   23  25 1


entry: C05473
name: --- - 11beta,21-Dihydroxy-3,20-oxo-5beta-pregnan-18-al
formula: C21H30O5
kcf:
ATOM        26
            1   C1z C     1.6655    0.9793
            2   C1y C     1.6517   -0.5034
            3   C1y C     3.0828    1.4276
            4   C1x C     0.3345    1.7345
            5   C4a C     1.9759    2.4621
            6   C1y C     0.3345   -1.2448
            7   C1x C     3.0621   -0.9517
            8   C1x C     3.9069    0.2517
            9   C5a C     3.7241    2.7897
            10  C1y C    -0.9586    0.9931
            11  O4a O     0.9034    3.5379
            12  C1y C    -0.9586   -0.5034
            13  C1x C     0.3345   -2.7517
            14  C1b C     5.2035    2.9276
            15  O5a O     2.8621    4.0138
            16  O1a O    -2.2690    1.7517
            17  C1z C    -2.2690   -1.2448
            18  C1x C    -0.9586   -3.4931
            19  O1a O     6.0483    1.7000
            20  C1y C    -2.2828   -2.7241
            21  C1x C    -3.5621   -0.5034
            22  C1a C    -2.2690    0.2517
            23  C1x C    -3.5759   -3.4690
            24  C1x C    -4.8724   -1.2448
            25  C5x C    -4.8862   -2.7241
            26  O5x O    -6.2276   -3.4690
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 2
            11    6  12 1
            12    6  13 1
            13    9  14 1
            14    9  15 2
            15   10  16 1
            16   12  17 1
            17   13  18 1
            18   14  19 1
            19   17  20 1
            20   17  21 1
            21   17  22 1
            22   20  23 1
            23   21  24 1
            24   23  25 1
            25   25  26 2
            26    7   8 1
            27   10  12 1
            28   18  20 1
            29   24  25 1


entry: C05474
name: --- - 3alpha,11beta,21-Trihydroxy-20-oxo-5beta-pregnan-18-al
formula: C21H32O5
kcf:
ATOM        26
            1   C1z C     1.6655    0.9793
            2   C1y C     1.6517   -0.5034
            3   C1y C     3.0828    1.4276
            4   C1x C     0.3345    1.7345
            5   C4a C     1.9759    2.4621
            6   C1y C     0.3345   -1.2448
            7   C1x C     3.0621   -0.9517
            8   C1x C     3.9069    0.2517
            9   C5a C     3.7241    2.7897
            10  C1y C    -0.9586    0.9931
            11  O4a O     0.9034    3.5379
            12  C1y C    -0.9586   -0.5034
            13  C1x C     0.3345   -2.7517
            14  C1b C     5.2035    2.9276
            15  O5a O     2.8621    4.0138
            16  O1a O    -2.2690    1.7517
            17  C1z C    -2.2690   -1.2448
            18  C1x C    -0.9586   -3.4931
            19  O1a O     6.0483    1.7000
            20  C1y C    -2.2828   -2.7241
            21  C1x C    -3.5621   -0.5034
            22  C1a C    -2.2690    0.2517
            23  C1x C    -3.5759   -3.4690
            24  C1x C    -4.8724   -1.2448
            25  C1y C    -4.8862   -2.7241
            26  O1a O    -6.2276   -3.4690
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 2
            11    6  12 1
            12    6  13 1
            13    9  14 1
            14    9  15 2
            15   10  16 1
            16   12  17 1
            17   13  18 1
            18   14  19 1
            19   17  20 1
            20   17  21 1
            21   17  22 1
            22   20  23 1
            23   21  24 1
            24   23  25 1
            25   25  26 1 #Down
            26    7   8 1
            27   10  12 1
            28   18  20 1
            29   24  25 1


entry: C05475
name: --- - 11beta,21-Dihydroxy-5beta-pregnane-3,20-dione - 5beta-Pregnane-11beta,21-diol-3,20-dione
formula: C21H32O4
kcf:
ATOM        25
            1   C1y C    -0.9103   -0.3655
            2   C1y C     0.3828   -1.1069
            3   C1z C    -2.2207   -1.1069
            4   C1y C    -0.9103    1.1310
            5   C1y C     1.7000   -0.3655
            6   C1x C     0.3828   -2.6138
            7   C1y C    -2.2345   -2.5862
            8   C1x C    -3.5138   -0.3655
            9   C1a C    -2.2207    0.3897
            10  C1x C     0.3828    1.8724
            11  O1a O    -2.2207    1.8897
            12  C1z C     1.7138    1.1172
            13  C1x C     3.1103   -0.8138
            14  C1x C    -0.9103   -3.3552
            15  C1x C    -3.5276   -3.3310
            16  C1x C    -4.8241   -1.1069
            17  C1y C     3.1310    1.5655
            18  C1a C     1.7207    2.6897
            19  C1x C     3.9552    0.3897
            20  C5x C    -4.8379   -2.5862
            21  C5a C     3.7724    2.9276
            22  O5x O    -6.1793   -3.3310
            23  C1b C     5.2517    3.0655
            24  O5a O     2.9103    4.1517
            25  O1a O     6.0966    1.8379
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    5  13 1
            13    6  14 1
            14    7  15 1
            15    8  16 1
            16   12  17 1
            17   12  18 1
            18   13  19 1
            19   15  20 1
            20   17  21 1
            21   20  22 2
            22   21  23 1
            23   21  24 2
            24   23  25 1
            25    7  14 1
            26   10  12 1
            27   16  20 1
            28   17  19 1


entry: C05476
name: --- - Tetrahydrocorticosterone
formula: C21H34O4
kcf:
ATOM        25
            1   C1y C    -0.4862   -0.2138
            2   C1y C     0.2241   -0.6241
            3   C1z C    -1.2034   -0.6310
            4   C1y C    -0.4931    0.6172
            5   C1y C     0.9414   -0.2069
            6   C1x C     0.2345   -1.4621
            7   C1y C    -1.2034   -1.4621
            8   C1x C    -1.9172   -0.2207
            9   C1a C    -1.2103    0.1966
            10  C1x C     0.2207    1.0310
            11  O1a O    -1.2172    1.0448
            12  C1z C     0.9414    0.6172
            13  C1x C     1.7276   -0.4621
            14  C1x C    -0.4759   -1.8724
            15  C1x C    -1.9172   -1.8724
            16  C1x C    -2.6345   -0.6379
            17  C1y C     1.7276    0.8690
            18  C1a C     0.9517    1.4448
            19  C1x C     2.2069    0.2138
            20  C1y C    -2.6345   -1.4517
            21  C5a C     1.9931    1.6517
            22  O1a O    -3.3724   -1.8655
            23  C1b C     2.8000    1.8207
            24  O5a O     1.4517    2.2655
            25  O1a O     3.3414    1.2069
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    4  11 1 #Up
            11    5  12 1
            12    5  13 1
            13    6  14 1
            14    7  15 1
            15    8  16 1
            16   12  17 1
            17   12  18 1 #Up
            18   13  19 1
            19   15  20 1
            20   17  21 1
            21   20  22 1 #Down
            22   21  23 1
            23   21  24 2
            24   23  25 1
            25    7  14 1
            26   10  12 1
            27   16  20 1
            28   17  19 1 #Up


entry: C05477
name: --- - 21-Hydroxy-5beta-pregnane-3,11,20-trione
formula: C21H30O4
kcf:
ATOM        25
            1   C1y C    -0.4552   -0.2897
            2   C1y C     0.2448   -0.6931
            3   C1z C    -1.1483   -0.6966
            4   C5x C    -0.4621    0.5172
            5   C1y C     0.9448   -0.2793
            6   C1x C     0.2483   -1.5000
            7   C1y C    -1.1483   -1.4966
            8   C1x C    -1.8379   -0.3000
            9   C1a C    -1.1552    0.0931
            10  C1x C     0.2379    0.9276
            11  O5x O    -1.1724    0.9207
            12  C1z C     0.9483    0.5276
            13  C1x C     2.3517   -0.2828
            14  C1x C    -0.4517   -1.8931
            15  C1x C    -1.8379   -1.8966
            16  C1x C    -2.5241   -0.6966
            17  C1y C     1.6483    0.9310
            18  C1a C     0.9448    1.3207
            19  C1x C     2.3552    0.5207
            20  C5x C    -2.5241   -1.4966
            21  C5a C     1.6517    1.7172
            22  O5x O    -3.2103   -1.8862
            23  C1b C     2.3414    2.1138
            24  O5a O     0.9690    2.1207
            25  O1a O     3.0483    1.7000
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    4  11 2
            11    5  12 1
            12    5  13 1
            13    6  14 1
            14    7  15 1
            15    8  16 1
            16   12  17 1
            17   12  18 1 #Up
            18   13  19 1
            19   15  20 1
            20   17  21 1
            21   20  22 2
            22   21  23 1
            23   21  24 2
            24   23  25 1
            25    7  14 1
            26   10  12 1
            27   16  20 1
            28   17  19 1


entry: C05478
name: --- - 3alpha,21-Dihydroxy-5beta-pregnane-11,20-dione - 5beta-Pregnane-3alpha,21-diol-11,20-dione
formula: C21H32O4
kcf:
ATOM        25
            1   C1y C    -0.9103   -0.3655
            2   C1y C     0.3828   -1.1069
            3   C1z C    -2.2207   -1.1069
            4   C5x C    -0.9103    1.1310
            5   C1y C     1.7000   -0.3655
            6   C1x C     0.3828   -2.6138
            7   C1y C    -2.2345   -2.5862
            8   C1x C    -3.5138   -0.3655
            9   C1a C    -2.2207    0.3897
            10  C1x C     0.3828    1.8724
            11  O5x O    -2.2207    1.8897
            12  C1z C     1.7138    1.1172
            13  C1x C     3.1103   -0.8138
            14  C1x C    -0.9103   -3.3552
            15  C1x C    -3.5276   -3.3310
            16  C1x C    -4.8241   -1.1069
            17  C1y C     3.1310    1.5655
            18  C1a C     1.7207    2.6897
            19  C1x C     3.9552    0.3897
            20  C1y C    -4.8379   -2.5862
            21  C5a C     3.7724    2.9276
            22  O1a O    -6.1793   -3.3310
            23  C1b C     5.2517    3.0655
            24  O5a O     2.9103    4.1517
            25  O1a O     6.0966    1.8379
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 2
            11    5  12 1
            12    5  13 1
            13    6  14 1
            14    7  15 1
            15    8  16 1
            16   12  17 1
            17   12  18 1
            18   13  19 1
            19   15  20 1
            20   17  21 1
            21   20  22 1 #Down
            22   21  23 1
            23   21  24 2
            24   23  25 1
            25    7  14 1
            26   10  12 1
            27   16  20 1
            28   17  19 1


entry: C05479
name: --- - 5beta-Pregnane-3,20-dione
formula: C21H32O2
kcf:
ATOM        23
            1   C1y C    -0.7621   -0.2069
            2   C1y C     0.5655   -0.9690
            3   C1z C    -2.1034   -0.9690
            4   C1x C    -0.7621    1.3276
            5   C1y C     1.9172   -0.2069
            6   C1x C     0.5655   -2.5138
            7   C1y C    -2.1207   -2.4862
            8   C1x C    -3.4310   -0.2069
            9   C1a C    -2.1034    0.5655
            10  C1x C     0.5655    2.0862
            11  C1z C     1.9310    1.3103
            12  C1x C     3.3655   -0.6690
            13  C1x C    -0.7621   -3.2724
            14  C1x C    -3.4448   -3.2517
            15  C1x C    -4.7759   -0.9690
            16  C1y C     3.3828    1.7724
            17  C1a C     1.9379    2.9241
            18  C1x C     4.2310    0.5655
            19  C5x C    -4.7897   -2.4862
            20  C5a C     4.0414    3.1690
            21  O5x O    -6.1655   -3.2517
            22  C1a C     5.5621    3.3103
            23  O5a O     3.1552    4.4241
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   11  16 1
            16   11  17 1
            17   12  18 1
            18   14  19 1
            19   16  20 1
            20   19  21 2
            21   20  22 1
            22   20  23 2
            23    7  13 1
            24   10  11 1
            25   15  19 1
            26   16  18 1


entry: C05480
name: --- - 3alpha-Hydroxy-5beta-pregnane-20-one
formula: C21H34O2
kcf:
ATOM        23
            1   C1y C    -0.7621   -0.2069
            2   C1y C     0.5655   -0.9690
            3   C1z C    -2.1034   -0.9690
            4   C1x C    -0.7621    1.3276
            5   C1y C     1.9172   -0.2069
            6   C1x C     0.5655   -2.5138
            7   C1y C    -2.1207   -2.4862
            8   C1x C    -3.4310   -0.2069
            9   C1a C    -2.1034    0.5655
            10  C1x C     0.5655    2.0862
            11  C1z C     1.9310    1.3103
            12  C1x C     3.3655   -0.6690
            13  C1x C    -0.7621   -3.2724
            14  C1x C    -3.4448   -3.2517
            15  C1x C    -4.7759   -0.9690
            16  C1y C     3.3828    1.7724
            17  C1a C     1.9379    2.9241
            18  C1x C     4.2310    0.5655
            19  C1y C    -4.7897   -2.4862
            20  C5a C     4.0414    3.1690
            21  O1a O    -6.1655   -3.2517
            22  C1a C     5.5621    3.3103
            23  O5a O     3.1552    4.4241
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   11  16 1
            16   11  17 1
            17   12  18 1
            18   14  19 1
            19   16  20 1
            20   19  21 1 #Down
            21   20  22 1
            22   20  23 2
            23    7  13 1
            24   10  11 1
            25   15  19 1
            26   16  18 1


entry: C05481
name: --- - Cortolone
formula: C21H34O5
kcf:
ATOM        26
            1   C1y C     1.5517   -0.4241
            2   C1y C     0.2207   -1.1724
            3   C1z C     1.5655    1.0690
            4   C1x C     2.9724   -0.8759
            5   C1y C    -1.0828   -0.4241
            6   C1x C     0.2207   -2.6897
            7   C1z C     2.9931    1.5241
            8   C1x C     0.2207    1.8310
            9   C1a C     1.5724    2.6552
            10  C1x C     3.8241    0.3379
            11  C1z C    -2.4035   -1.1724
            12  C5x C    -1.0828    1.0862
            13  C1x C    -1.0828   -3.4379
            14  C1c C     3.6379    2.8966
            15  O1a O     4.1966    1.4690
            16  C1y C    -2.4172   -2.6655
            17  C1x C    -3.7069   -0.4241
            18  C1a C    -2.4035    0.3379
            19  O5x O    -2.3931    1.8448
            20  C1b C     5.1345    3.0345
            21  O1a O     2.7690    4.1310
            22  C1x C    -3.7241   -3.4172
            23  C1x C    -5.0310   -1.1724
            24  O1a O     5.8793    1.7414
            25  C1y C    -5.0448   -2.6655
            26  O1a O    -6.3965   -3.4172
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Down
            15   11  16 1
            16   11  17 1
            17   11  18 1
            18   12  19 2
            19   14  20 1
            20   14  21 1
            21   16  22 1
            22   17  23 1
            23   20  24 1
            24   22  25 1
            25   25  26 1 #Down
            26    7  10 1
            27    8  12 1
            28   13  16 1
            29   23  25 1


entry: C05482
name: --- - Cortol
formula: C21H36O5
kcf:
ATOM        26
            1   C1y C     1.5517   -0.4241
            2   C1y C     0.2207   -1.1724
            3   C1z C     1.5655    1.0690
            4   C1x C     2.9724   -0.8759
            5   C1y C    -1.0828   -0.4241
            6   C1x C     0.2207   -2.6897
            7   C1z C     2.9931    1.5241
            8   C1x C     0.2207    1.8310
            9   C1a C     1.5724    2.6552
            10  C1x C     3.8241    0.3379
            11  C1z C    -2.4035   -1.1724
            12  C1y C    -1.0828    1.0862
            13  C1x C    -1.0828   -3.4379
            14  C1c C     3.6379    2.8966
            15  O1a O     4.1966    1.4690
            16  C1y C    -2.4172   -2.6655
            17  C1x C    -3.7069   -0.4241
            18  C1a C    -2.4035    0.3379
            19  O1a O    -2.3931    1.8448
            20  C1b C     5.1345    3.0345
            21  O1a O     2.7690    4.1310
            22  C1x C    -3.7241   -3.4172
            23  C1x C    -5.0310   -1.1724
            24  O1a O     5.8793    1.7414
            25  C1y C    -5.0448   -2.6655
            26  O1a O    -6.3965   -3.4172
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Down
            15   11  16 1
            16   11  17 1
            17   11  18 1
            18   12  19 1
            19   14  20 1
            20   14  21 1
            21   16  22 1
            22   17  23 1
            23   20  24 1
            24   22  25 1
            25   25  26 1 #Down
            26    7  10 1
            27    8  12 1
            28   13  16 1
            29   23  25 1


entry: C05483
name: --- - 3alpha,20alpha,21-Trihydroxy-5beta-pregnane-11-one
formula: C21H34O4
kcf:
ATOM        25
            1   C1y C    -0.9138   -0.3655
            2   C1y C     0.3897   -1.1138
            3   C1z C    -2.2345   -1.1138
            4   C5x C    -0.9138    1.1448
            5   C1y C     1.7207   -0.3655
            6   C1x C     0.3897   -2.6310
            7   C1y C    -2.2517   -2.6069
            8   C1x C    -3.5414   -0.3655
            9   C1a C    -2.2345    0.3966
            10  C1x C     0.3897    1.8897
            11  O5x O    -2.2241    1.9035
            12  C1z C     1.7345    1.1276
            13  C1x C     3.1414   -0.8172
            14  C1x C    -0.9138   -3.3793
            15  C1x C    -3.5552   -3.3586
            16  C1x C    -4.8621   -1.1138
            17  C1y C     3.1586    1.5828
            18  C1a C     1.7379    2.7138
            19  C1x C     3.9931    0.3966
            20  C1y C    -4.8759   -2.6069
            21  C1c C     3.8069    2.9552
            22  O1a O    -6.2276   -3.3586
            23  C1b C     5.3000    3.0931
            24  O1a O     2.9379    4.1897
            25  O1a O     6.0483    1.8000
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 2
            11    5  12 1
            12    5  13 1
            13    6  14 1
            14    7  15 1
            15    8  16 1
            16   12  17 1
            17   12  18 1
            18   13  19 1
            19   15  20 1
            20   17  21 1
            21   20  22 1 #Down
            22   21  23 1
            23   21  24 1
            24   23  25 1
            25    7  14 1
            26   10  12 1
            27   16  20 1
            28   17  19 1


entry: C05484
name: --- - Pregnanediol - 5beta-Pregnane-3alpha,20alpha-diol - Pregnandiol - Diol
formula: C21H36O2
kcf:
ATOM        23
            1   C1y C    22.9642  -18.8770
            2   C1y C    24.1732  -19.5711
            3   C1z C    21.7426  -19.5711
            4   C1x C    22.9642  -17.4795
            5   C1y C    25.4042  -18.8770
            6   C1x C    24.1732  -20.9779
            7   C1y C    21.7969  -20.9528
            8   C1x C    20.5336  -18.8770
            9   C1x C    24.1732  -16.7886
            10  C1z C    25.4167  -17.4953
            11  C1x C    26.7232  -19.2978
            12  C1x C    22.9642  -21.6689
            13  C1x C    20.5210  -21.6500
            14  C1x C    19.3088  -19.5711
            15  C1y C    26.7389  -17.0744
            16  C1x C    27.5114  -18.1735
            17  C1y C    19.2962  -20.9528
            18  O1a O    18.0432  -21.6500
            19  C1a C    21.7426  -18.1712
            20  C1a C    25.4167  -16.0954
            21  C1c C    26.7389  -15.6045
            22  C1a C    27.9487  -14.9061
            23  O1a O    25.5278  -14.9052
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14   10  15 1
            15   11  16 1
            16   13  17 1
            17   17  18 1 #Down
            18    7  12 1
            19    9  10 1
            20   14  17 1
            21   15  16 1
            22    3  19 1 #Up
            23   10  20 1 #Up
            24   15  21 1
            25   21  22 1
            26   21  23 1 #Up


entry: C05485
name: --- - 21-Hydroxypregnenolone
formula: C21H32O3
kcf:
ATOM        24
            1   C1y C     1.5724   -0.2897
            2   C1y C     0.2759   -1.0172
            3   C1z C     1.5862    1.1690
            4   C1x C     2.9621   -0.7310
            5   C1y C    -0.9931   -0.2897
            6   C1x C     0.2759   -2.5000
            7   C1y C     2.9793    1.6103
            8   C1x C     0.2759    1.9103
            9   C1a C     1.5931    2.7138
            10  C1x C     3.7931    0.4552
            11  C1z C    -2.2828   -1.0172
            12  C1x C    -0.9931    1.1828
            13  C2x C    -0.9931   -3.2276
            14  C5a C     3.6103    2.9483
            15  C2y C    -2.2966   -2.4759
            16  C1x C    -3.5552   -0.2897
            17  C1a C    -2.2828    0.4552
            18  C1b C     5.0655    3.0862
            19  O5a O     2.7621    4.1552
            20  C1x C    -3.5690   -3.2069
            21  C1x C    -4.8448   -1.0172
            22  O1a O     6.1000    2.0552
            23  C1y C    -4.8586   -2.4759
            24  O1a O    -6.1759   -3.2069
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14   11  15 1
            15   11  16 1
            16   11  17 1
            17   14  18 1
            18   14  19 2
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   20  23 1
            23   23  24 1
            24    7  10 1
            25    8  12 1
            26   13  15 2
            27   21  23 1


entry: C05487
name: --- - 17alpha,21-Dihydroxypregnenolone
formula: C21H32O4
kcf:
ATOM        25
            1   C1y C     1.4034   -0.3414
            2   C1y C     0.1069   -1.0690
            3   C1z C     1.4172    1.1172
            4   C1x C     2.7897   -0.7828
            5   C1y C    -1.1655   -0.3414
            6   C1x C     0.1069   -2.5517
            7   C1z C     2.8069    1.5586
            8   C1x C     0.1069    1.8621
            9   C1a C     1.4207    2.6621
            10  C1x C     3.6207    0.4034
            11  C1z C    -2.4552   -1.0690
            12  C1x C    -1.1655    1.1310
            13  C2x C    -1.1655   -3.2793
            14  C5a C     3.4379    2.8966
            15  O1a O     4.1207    1.2276
            16  C2y C    -2.4690   -2.5276
            17  C1x C    -3.7276   -0.3414
            18  C1a C    -2.4552    0.4034
            19  C1b C     4.8966    3.0345
            20  O5a O     2.5897    4.1034
            21  C1x C    -3.7414   -3.2586
            22  C1x C    -5.0172   -1.0690
            23  O1a O     5.9276    2.0035
            24  C1y C    -5.0310   -2.5276
            25  O1a O    -6.3483   -3.2586
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Down
            15   11  16 1
            16   11  17 1
            17   11  18 1
            18   14  19 1
            19   14  20 2
            20   16  21 1
            21   17  22 1
            22   19  23 1
            23   21  24 1
            24   24  25 1
            25    7  10 1
            26    8  12 1
            27   13  16 2
            28   22  24 1


entry: C05488
name: --- - 11-Deoxycortisol - Cortodoxone (USAN)
formula: C21H30O4
kcf:
ATOM        25
            1   C1y C    24.9786  -14.0059
            2   C1y C    23.7709  -14.7118
            3   C1z C    24.9786  -12.6290
            4   C1x C    27.3765  -14.0176
            5   C1y C    22.5806  -14.0293
            6   C1x C    23.7825  -16.0947
            7   C1z C    26.1804  -11.9405
            8   C1x C    23.7650  -11.9464
            9   C1a C    24.9727  -11.2754
            10  C1x C    27.3765  -12.6407
            11  C1z C    21.3962  -14.7235
            12  C1x C    22.6391  -12.6407
            13  C1x C    22.5922  -16.7714
            14  C5a C    26.1804  -10.5929
            15  O1a O    27.1198  -11.4563
            16  C2y C    21.3962  -16.0887
            17  C1x C    20.2177  -14.0467
            18  C1a C    21.3845  -13.3699
            19  C1b C    27.3590   -9.9161
            20  O5a O    25.0136   -9.9044
            21  C2x C    20.2177  -16.7714
            22  C1x C    19.0450  -14.7235
            23  O1a O    28.5726  -10.6220
            24  C5x C    19.0450  -16.0887
            25  O5x O    17.8723  -16.7539
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Down
            15   11  16 1
            16   11  17 1
            17   11  18 1 #Up
            18   14  19 1
            19   14  20 2
            20   16  21 2
            21   17  22 1
            22   19  23 1
            23   21  24 1
            24   24  25 2
            25    7  10 1
            26    8  12 1
            27   13  16 1
            28   22  24 1


entry: C05489
name: --- - 11beta,17alpha,21-Trihydroxypregnenolone
formula: C21H32O5
kcf:
ATOM        26
            1   C1y C     1.4862   -0.4414
            2   C1y C     0.1897   -1.1690
            3   C1z C     1.5000    1.0172
            4   C1x C     2.8759   -0.8828
            5   C1y C    -1.0828   -0.4414
            6   C1x C     0.1897   -2.6517
            7   C1z C     2.8931    1.4586
            8   C1x C     0.1897    1.7586
            9   C1a C     1.5069    2.5621
            10  C1x C     3.7034    0.3034
            11  C1z C    -2.3690   -1.1690
            12  C1y C    -1.0828    1.0310
            13  C2x C    -1.0828   -3.3793
            14  C5a C     3.5241    2.7966
            15  O1a O     4.2103    1.5724
            16  C2y C    -2.3862   -2.6276
            17  C1x C    -3.6414   -0.4414
            18  C1a C    -2.3690    0.3034
            19  O1a O    -2.1276    2.0759
            20  C1b C     4.9793    2.9345
            21  O5a O     2.6759    3.9966
            22  C1x C    -3.6552   -3.3586
            23  C1x C    -4.9310   -1.1690
            24  O1a O     6.0138    1.9035
            25  C1y C    -4.9448   -2.6276
            26  O1a O    -6.2621   -3.3586
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Down
            15   11  16 1
            16   11  17 1
            17   11  18 1
            18   12  19 1
            19   14  20 1
            20   14  21 2
            21   16  22 1
            22   17  23 1
            23   20  24 1
            24   22  25 1
            25   25  26 1
            26    7  10 1
            27    8  12 1
            28   13  16 2
            29   23  25 1


entry: C05490
name: --- - 11-Dehydrocorticosterone
formula: C21H28O4
kcf:
ATOM        25
            1   C1y C    -0.9138   -0.3793
            2   C1y C     0.3586   -1.1069
            3   C1z C    -2.2034   -1.1069
            4   C5x C    -0.9138    1.0931
            5   C1y C     1.6552   -0.3793
            6   C1x C     0.3586   -2.5897
            7   C2y C    -2.2172   -2.5655
            8   C1x C    -3.4759   -0.3793
            9   C1a C    -2.2034    0.3655
            10  C1x C     0.3586    1.8241
            11  O5x O    -1.9586    2.1379
            12  C1z C     1.6690    1.0793
            13  C1x C     3.0414   -0.8207
            14  C1x C    -0.9138   -3.3172
            15  C2x C    -3.4897   -3.2966
            16  C1x C    -4.7621   -1.1069
            17  C1y C     3.0621    1.5207
            18  C1a C     1.6759    2.6241
            19  C1x C     3.8724    0.3655
            20  C5x C    -4.7759   -2.5655
            21  C5a C     3.6897    2.8586
            22  O5x O    -6.0966   -3.2966
            23  C1b C     5.1483    2.9966
            24  O5a O     2.8448    4.0655
            25  O1a O     6.1793    1.9655
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 2
            11    5  12 1
            12    5  13 1
            13    6  14 1
            14    7  15 2
            15    8  16 1
            16   12  17 1
            17   12  18 1
            18   13  19 1
            19   15  20 1
            20   17  21 1
            21   20  22 2
            22   21  23 1
            23   21  24 2
            24   23  25 1
            25    7  14 1
            26   10  12 1
            27   16  20 1
            28   17  19 1


entry: C05497
name: --- - 21-Deoxycortisol - 4-Pregnene-11beta,17alpha-diol-3,20-dione
formula: C21H30O4
kcf:
ATOM        25
            1   C1y C     0.2759   -0.6828
            2   C1y C     0.9828   -0.2690
            3   C1y C    -0.4241   -0.2828
            4   C1x C     0.2793   -1.4966
            5   C1z C     0.9862    0.5414
            6   C1x C     2.3931   -0.2759
            7   C1z C    -1.1207   -0.6897
            8   C1y C    -0.4310    0.5310
            9   C1x C    -0.4207   -1.8931
            10  C1z C     1.6897    0.9483
            11  C1x C     0.2724    0.9448
            12  C1a C     0.9828    1.3379
            13  C1x C     2.3931    0.5345
            14  C2y C    -1.1207   -1.4931
            15  C1x C    -1.8207   -0.2931
            16  C1a C    -1.1276    0.1069
            17  O1a O    -1.1483    0.9379
            18  C5a C     1.6931    1.7414
            19  O1a O     2.3103    1.4276
            20  C2x C    -1.8207   -1.8966
            21  C1x C    -2.5069   -0.6897
            22  C1a C     2.3793    2.1345
            23  O5a O     1.0035    2.1414
            24  C5x C    -2.5069   -1.4931
            25  O5x O    -3.1966   -1.8862
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    7  16 1 #Up
            16    8  17 1
            17   10  18 1
            18   10  19 1 #Down
            19   14  20 2
            20   15  21 1
            21   18  22 1
            22   18  23 2
            23   20  24 1
            24   24  25 2
            25    8  11 1
            26    9  14 1
            27   10  13 1
            28   21  24 1


entry: C05498
name: --- - 11beta-Hydroxyprogesterone
formula: C21H30O3
kcf:
ATOM        24
            1   C1y C    -0.6724   -0.2966
            2   C1y C     0.6517   -1.0552
            3   C1z C    -2.0172   -1.0552
            4   C1y C    -0.6724    1.2379
            5   C1y C     2.0035   -0.2966
            6   C1x C     0.6517   -2.6000
            7   C2y C    -2.0310   -2.5759
            8   C1x C    -3.3448   -0.2966
            9   C1a C    -2.0172    0.4793
            10  C1x C     0.6517    2.0000
            11  O1a O    -2.0069    2.0103
            12  C1z C     2.0207    1.2241
            13  C1x C     3.4517   -0.7552
            14  C1x C    -0.6724   -3.3621
            15  C2x C    -3.3586   -3.3379
            16  C1x C    -4.6897   -1.0552
            17  C1y C     3.4690    1.6862
            18  C1a C     2.0241    2.8345
            19  C1x C     4.3172    0.4793
            20  C5x C    -4.7034   -2.5759
            21  C5a C     4.1276    3.0793
            22  O5x O    -6.0759   -3.3379
            23  C1a C     5.6483    3.2241
            24  O5a O     3.2448    4.3379
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    5  13 1
            13    6  14 1
            14    7  15 2
            15    8  16 1
            16   12  17 1
            17   12  18 1
            18   13  19 1
            19   15  20 1
            20   17  21 1
            21   20  22 2
            22   21  23 1
            23   21  24 2
            24    7  14 1
            25   10  12 1
            26   16  20 1
            27   17  19 1


entry: C05499
name: --- - 17alpha,20alpha-Dihydroxycholesterol
formula: C27H46O3
kcf:
ATOM        30
            1   C1y C     0.4517   -0.7000
            2   C1z C     0.4655    0.5621
            3   C1y C    -0.6724   -1.3310
            4   C1x C     1.6552   -1.0828
            5   C1z C     1.6690    0.9448
            6   C1x C    -0.6724    1.2069
            7   C1a C     0.4690    1.9035
            8   C1y C    -1.7759   -0.7000
            9   C1x C    -0.6724   -2.6172
            10  C1x C     2.3759   -0.0552
            11  C1d C     1.6655    2.1310
            12  O1a O     2.8069    1.2517
            13  C1x C    -1.7759    0.5759
            14  C1z C    -2.8931   -1.3310
            15  C2x C    -1.7759   -3.2483
            16  C1b C     2.6793    2.7241
            17  C1a C     0.6414    2.7207
            18  O1a O     1.6586    3.3069
            19  C2y C    -2.9035   -2.5966
            20  C1x C    -3.9931   -0.7000
            21  C1a C    -2.8931   -0.0552
            22  C1b C     3.6069    2.2690
            23  C1x C    -4.0069   -3.2310
            24  C1x C    -5.1138   -1.3310
            25  C1b C     3.6069    1.3000
            26  C1y C    -5.1241   -2.5966
            27  C1c C     4.9897    1.2448
            28  O1a O    -6.2655   -3.2310
            29  C1a C     5.7862    2.0276
            30  C1a C     6.0103    0.6552
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1 #Down
            12    6  13 1
            13    8  14 1
            14    9  15 1
            15   11  16 1
            16   11  17 1
            17   11  18 1 #Down
            18   14  19 1
            19   14  20 1
            20   14  21 1
            21   16  22 1
            22   19  23 1
            23   20  24 1
            24   22  25 1
            25   23  26 1
            26   25  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1
            30    5  10 1
            31    8  13 1
            32   15  19 2
            33   24  26 1


entry: C05500
name: --- - 20alpha-Hydroxycholesterol
formula: C27H46O2
kcf:
ATOM        29
            1   C1y C     0.4103   -1.1828
            2   C1y C    -0.6690   -1.8276
            3   C1z C     0.4000    0.0931
            4   C1x C     1.6103   -1.5655
            5   C1y C    -1.7690   -1.1931
            6   C1x C    -0.6517   -3.0862
            7   C1y C     1.5931    0.4759
            8   C1x C    -0.7000    0.6862
            9   C1a C     0.6276    1.3276
            10  C1x C     2.3310   -0.5207
            11  C1z C    -2.8586   -1.8276
            12  C1x C    -1.7828    0.0655
            13  C2x C    -1.7690   -3.7207
            14  C1d C     1.9966    1.6828
            15  C2y C    -2.8586   -3.1000
            16  C1x C    -3.9448   -1.1931
            17  C1a C    -2.8586   -0.5517
            18  C1b C     2.3931    2.8862
            19  C1a C     0.7828    2.0759
            20  O1a O     3.2000    1.2759
            21  C1x C    -3.9448   -3.7207
            22  C1x C    -5.0552   -1.8276
            23  C1b C     3.6379    3.1517
            24  C1y C    -5.0552   -3.1000
            25  C1b C     4.0310    4.3448
            26  O1a O    -6.1552   -3.7379
            27  C1c C     5.2759    4.6103
            28  C1a C     5.6690    5.8035
            29  C1a C     6.1207    3.6724
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14   11  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   14  18 1
            18   14  19 1 #Down
            19   14  20 1 #Down
            20   15  21 1
            21   16  22 1
            22   18  23 1
            23   21  24 1
            24   23  25 1
            25   24  26 1 #Up
            26   25  27 1
            27   27  28 1
            28   27  29 1
            29    7  10 1 #Up
            30    8  12 1
            31   13  15 2
            32   22  24 1


entry: C05501
name: --- - 20alpha,22beta-Dihydroxycholesterol - (22R)-20alpha,22-Dihydroxycholesterol
formula: C27H46O3
kcf:
ATOM        30
            1   C1y C    26.9810  -23.8288
            2   C1y C    25.8103  -24.5044
            3   C1z C    26.9810  -22.4775
            4   C1x C    29.3223  -23.8288
            5   C1y C    24.6454  -23.8288
            6   C1x C    25.8044  -25.8557
            7   C1y C    28.1634  -21.8020
            8   C1x C    25.8103  -21.8020
            9   C1a C    26.9751  -21.1263
            10  C1x C    29.3223  -22.4775
            11  C1z C    23.4631  -24.5044
            12  C1x C    24.6454  -22.4775
            13  C2x C    24.6454  -26.5313
            14  C1d C    28.1634  -20.4507
            15  C2y C    23.4631  -25.8557
            16  C1x C    22.2983  -23.8288
            17  C1a C    23.4514  -23.1532
            18  C1c C    29.3573  -19.7634
            19  C1a C    26.9634  -19.8277
            20  C1x C    22.2983  -26.5313
            21  C1x C    21.1276  -24.5044
            22  C1b C    30.5513  -20.4564
            23  C1y C    21.1276  -25.8557
            24  C1b C    31.7453  -19.7634
            25  O1a O    19.9453  -26.5313
            26  C1c C    32.9451  -20.4564
            27  C1a C    34.1391  -19.7692
            28  C1a C    32.9393  -22.0463
            29  O1a O    28.1634  -18.9807
            30  O1a O    29.3603  -18.3403
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14   11  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   14  18 1
            18   14  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   20  23 1
            23   22  24 1
            24   23  25 1 #Up
            25   24  26 1
            26   26  27 1
            27   26  28 1
            28    7  10 1
            29    8  12 1
            30   13  15 2
            31   21  23 1
            32   14  29 1 #Up
            33   18  30 1 #Down


entry: C05502
name: --- - 22beta-Hydroxycholesterol
formula: C27H46O2
kcf:
ATOM        29
            1   C1y C    -0.4621   -1.9207
            2   C1y C     0.6621   -1.2655
            3   C1y C    -1.5897   -1.2793
            4   C1x C    -0.4483   -3.2034
            5   C1z C     0.6448    0.0172
            6   C1x C     1.8828   -1.6517
            7   C1z C    -2.7069   -1.9207
            8   C1x C    -1.6035    0.0034
            9   C2x C    -1.5897   -3.8621
            10  C1y C     1.8690    0.4069
            11  C1x C    -0.4931    0.6483
            12  C1a C     0.6138    1.3138
            13  C1x C     2.6138   -0.6069
            14  C2y C    -2.7069   -3.2207
            15  C1x C    -3.8276   -1.2793
            16  C1a C    -2.7069   -0.6241
            17  C1c C     2.2862    1.6414
            18  C1x C    -3.8276   -3.8621
            19  C1x C    -4.9655   -1.9207
            20  C1c C     3.5414    1.8931
            21  C1a C     1.4310    2.6103
            22  C1y C    -4.9655   -3.2207
            23  C1b C     3.9586    3.1069
            24  O1a O     4.3897    0.9276
            25  O1a O    -6.1000   -3.8759
            26  C1b C     3.1069    4.0724
            27  C1c C     3.5276    5.2828
            28  C1a C     2.6759    6.2517
            29  C1a C     4.7793    5.5448
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    7  16 1 #Up
            16   10  17 1
            17   14  18 1
            18   15  19 1
            19   17  20 1
            20   17  21 1 #Down
            21   18  22 1
            22   20  23 1
            23   20  24 1 #Up
            24   22  25 1 #Up
            25   23  26 1
            26   26  27 1
            27   27  28 1
            28   27  29 1
            29    8  11 1
            30    9  14 2
            31   10  13 1 #Up
            32   19  22 1


entry: C05503
name: --- - Estradiol-17beta 3-glucuronide - 17beta-Estradiol 3-(beta-D-glucuronide)
formula: C24H32O8
kcf:
ATOM        32
            1   C1y C     2.2862    0.5655
            2   C1y C     1.5724    0.9897
            3   C1y C     3.0069    0.9793
            4   C1x C     2.2862   -0.2621
            5   C8y C     0.8517    0.5724
            6   C1x C     1.5793    1.8138
            7   C1z C     3.0103    1.8035
            8   C1x C     4.4310    0.9586
            9   C1x C     1.5655   -0.6724
            10  C8y C     0.8483   -0.2552
            11  C8x C     0.1310    0.9897
            12  C1x C     2.3034    2.2241
            13  C1y C     3.7310    2.2103
            14  C1a C     3.0069    2.6310
            15  C1x C     4.4414    1.7828
            16  C8x C     0.1310   -0.6690
            17  C8x C    -0.5828    0.5724
            18  O1a O     3.7276    3.0414
            19  C8y C    -0.5862   -0.2552
            20  O2a O    -1.3103   -0.6690
            21  C1y C    -1.9828   -1.0759
            22  O2x O    -2.6655   -0.7034
            23  C1y C    -1.9586   -1.8621
            24  C1y C    -3.3276   -1.1138
            25  C1y C    -2.6207   -2.2655
            26  O1a O    -1.2862   -2.2310
            27  C1y C    -3.3103   -1.8966
            28  C6a C    -4.0069   -0.7448
            29  O1a O    -2.6000   -3.0379
            30  O1a O    -3.9690   -2.3000
            31  O6a O    -4.0345    0.0276
            32  O6a O    -4.6690   -1.1517
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    7  14 1 #Up
            14    8  15 1
            15   10  16 1
            16   11  17 2
            17   13  18 1 #Up
            18   16  19 2
            19   19  20 1
            20   21  20 1 #Up
            21   21  22 1
            22   21  23 1
            23   22  24 1
            24   23  25 1
            25   23  26 1 #Down
            26   24  27 1
            27   24  28 1 #Up
            28   25  29 1 #Up
            29   27  30 1 #Down
            30   28  31 1
            31   28  32 2
            32    7  12 1
            33    9  10 1
            34   13  15 1
            35   17  19 1
            36   25  27 1


entry: C05504
name: --- - 16-Glucuronide-estriol - 16alpha,17beta-Estriol 16-(beta-D-glucuronide)
formula: C24H32O9
kcf:
ATOM        33
            1   C1y C    15.6422  -15.1671
            2   C1y C    14.9284  -15.5844
            3   C1z C    15.6422  -14.3395
            4   C1x C    17.0698  -15.1706
            5   C1y C    14.2147  -15.1740
            6   C1x C    14.9319  -16.4085
            7   C1y C    16.3629  -13.9257
            8   C1x C    14.9250  -13.9326
            9   C1a C    15.5802  -13.5016
            10  C1y C    17.0733  -14.3430
            11  C8y C    13.5078  -15.5878
            12  C1x C    14.2216  -14.3085
            13  C1x C    14.2181  -16.8154
            14  O1a O    16.3629  -13.1223
            15  O2a O    17.7767  -13.9464
            16  C8y C    13.5078  -16.4051
            17  C8x C    12.7974  -15.1913
            18  C1y C    18.4733  -14.3430
            19  C8x C    12.7974  -16.8189
            20  C8x C    12.1009  -15.5878
            21  O2x O    19.1733  -13.9499
            22  C1y C    18.4698  -15.1464
            23  C8y C    12.1009  -16.4051
            24  C1y C    19.8664  -14.3499
            25  C1y C    19.1629  -15.5533
            26  O1a O    17.7698  -15.5464
            27  O1a O    11.3974  -16.8051
            28  C1y C    19.8595  -15.1533
            29  C6a C    20.5629  -13.9568
            30  O1a O    19.1595  -16.3533
            31  O1a O    20.5526  -15.5602
            32  O6a O    21.2526  -14.3568
            33  O6a O    20.5560  -13.1533
BOND        37
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1 #Up
            14   10  15 1 #Down
            15   11  16 2
            16   11  17 1
            17   18  15 1 #Down
            18   16  19 1
            19   17  20 2
            20   18  21 1
            21   18  22 1
            22   19  23 2
            23   21  24 1
            24   22  25 1
            25   22  26 1 #Up
            26   23  27 1
            27   24  28 1
            28   24  29 1 #Down
            29   25  30 1 #Down
            30   28  31 1 #Up
            31   29  32 1
            32   29  33 2
            33    7  10 1
            34    8  12 1
            35   13  16 1
            36   20  23 1
            37   25  28 1


entry: C05512
name: --- - Deoxyinosine
formula: C10H12N4O4
kcf:
ATOM        18
            1   N4y N     0.1724    0.3828
            2   C8y C     0.8034   -0.0517
            3   C1y C    -0.5862    0.1379
            4   C8x C     0.4552    1.2069
            5   C8y C     1.5310    0.4828
            6   N5x N     0.8828   -0.8897
            7   O2x O    -1.2586    0.6414
            8   C1x C    -0.8379   -0.6000
            9   N5x N     1.3103    1.2034
            10  C8y C     2.2690    0.1586
            11  C8x C     1.6621   -1.2379
            12  C1y C    -1.9069    0.1724
            13  C1y C    -1.6552   -0.6000
            14  N4x N     2.3655   -0.7172
            15  O5x O     2.9207    0.6448
            16  C1b C    -2.6897    0.4310
            17  O1a O    -2.1379   -1.2655
            18  O1a O    -3.3034   -0.1207
BOND        20
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13   10  14 1
            14   10  15 2
            15   12  16 1 #Up
            16   13  17 1 #Down
            17   16  18 1
            18    5   9 1
            19   11  14 1
            20   12  13 1


entry: C05515
name: --- - 5-Ureido-4-imidazole carboxylate - 4-Ureido-5-imidazolecarboxylic acid
formula: C5H6N4O3
kcf:
ATOM        12
            1   C8y C     7.1592   -5.5931
            2   C8y C     7.1585   -4.7667
            3   N4x N     7.9431   -5.8453
            4   N5x N     7.9431   -4.5107
            5   C8x C     8.4303   -5.1801
            6   C6a C     6.4504   -4.3399
            7   O6a O     6.4611   -3.5133
            8   O6a O     5.7274   -4.7439
            9   N1b N     6.7853   -6.3299
            10  C5a C     5.9596   -6.3741
            11  O5a O     5.5856   -7.1109
            12  N1a N     5.5079   -5.6816
BOND        12
            1     2   6 1
            2     1   2 2
            3     6   7 1
            4     1   3 1
            5     6   8 2
            6     2   4 1
            7     1   9 1
            8     3   5 1
            9     9  10 1
            10    4   5 2
            11   10  11 2
            12   10  12 1


entry: C05516
name: --- - 5-Amino-4-imidazole carboxylate - 4-Amino-5-imidazolecarboxylic acid
formula: C4H5N3O2
kcf:
ATOM        9
            1   C8y C     6.5592   -7.6931
            2   C8y C     6.5585   -6.8667
            3   N4x N     7.3431   -7.9453
            4   N5x N     7.3431   -6.6107
            5   C8x C     7.8303   -7.2801
            6   C6a C     5.8462   -6.4441
            7   O6a O     5.8611   -5.6133
            8   O6a O     5.1233   -6.8439
            9   N1a N     5.8891   -8.1769
BOND        9
            1     3   5 1
            2     4   5 2
            3     2   6 1
            4     1   2 2
            5     6   7 1
            6     1   3 1
            7     6   8 2
            8     2   4 1
            9     1   9 1


entry: C05519
name: --- - L-Allothreonine - L-allo-Threonine
formula: C4H9NO3
kcf:
ATOM        8
            1   O6a O    22.5407  -18.2704
            2   C6a C    23.7531  -17.5704
            3   C1c C    24.9657  -18.2704
            4   C1c C    26.1781  -17.5704
            5   C1a C    27.3906  -18.2704
            6   O6a O    23.7531  -16.1705
            7   N1a N    24.9657  -19.6703
            8   O1a O    26.1781  -16.1700
BOND        7
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     2   6 2
            6     3   7 1 #Down
            7     4   8 1 #Up


entry: C05520
name: --- - 2-Amino-3-oxoadipate - 2-Amino-3-oxohexanedioic acid
formula: C6H9NO5
kcf:
ATOM        12
            1   C6a C    13.4400   -7.2333
            2   C1c C    14.6524   -7.9333
            3   C5a C    15.8649   -7.2333
            4   C1b C    17.0773   -7.9333
            5   C1b C    18.2898   -7.2333
            6   C6a C    19.5022   -7.9333
            7   O6a O    20.7146   -7.2333
            8   O6a O    19.5022   -9.3333
            9   O6a O    12.2276   -7.9333
            10  O6a O    13.4400   -5.8333
            11  N1a N    14.6524   -9.3333
            12  O5a O    15.8649   -5.8333
BOND        11
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 2
            7     6   8 1
            8     1   9 2
            9     1  10 1
            10    2  11 1
            11    3  12 2


entry: C05527
name: --- - 3-Sulfinylpyruvate - 3-Sulfinopyruvate
formula: C3H4O5S
kcf:
ATOM        9
            1   C5a C    -1.0828   -0.1207
            2   C1b C    -1.0793    1.2931
            3   C6a C    -1.0862   -1.5379
            4   O5a O     0.3345   -0.1207
            5   S4a S     1.7000    1.6621
            6   O6a O    -2.3172   -2.2414
            7   O6a O     0.1379   -2.2517
            8   O3c O     1.6965    3.0724
            9   O3c O     1.6965    0.2483
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 2
            8     5   9 2


entry: C05528
name: --- - 3-Sulfopyruvate - 3-Sulfopyruvic acid
formula: C3H4O6S
kcf:
ATOM        10
            1   S4a S    -1.9414    0.5310
            2   C1b C    -0.5241    0.5310
            3   O1d O    -1.9448   -0.8862
            4   O3c O    -3.3552    0.5310
            5   O3c O    -1.9448    1.9483
            6   C5a C     0.7034   -0.1759
            7   C6a C     2.3138   -0.1759
            8   O5a O     0.6966   -1.5931
            9   O6a O     2.6828   -1.5414
            10  O6a O     3.3103    0.8276
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     6   8 2
            8     7   9 1
            9     7  10 2


entry: C05529
name: --- - H2S2O3
formula: H2S2O3
kcf:
ATOM        5
            1   S4a S     0.0000    0.0000
            2   O1d O    -0.0034    0.8241
            3   O3c O    -0.8241    0.0034
            4   O3c O    -0.0034   -0.8241
            5   S1a S     0.8276    0.0000
BOND        4
            1     1   2 1
            2     1   3 2
            3     1   4 2
            4     1   5 1


entry: C05533
name: --- - Oxaloglutarate
formula: C7H8O7
kcf:
ATOM        14
            1   C1c C    -0.1103   -0.1793
            2   C5a C     0.5931   -1.4069
            3   C1b C     1.1207    0.5241
            4   C6a C    -1.4793    0.1862
            5   C6a C    -0.6345   -2.1103
            6   O5a O     1.9621   -1.7690
            7   C1b C     0.1207    1.5241
            8   O6a O    -1.8483    1.5552
            9   O6a O    -2.4828   -0.8172
            10  O6a O    -1.8586   -1.3966
            11  O6a O    -0.6379   -3.5276
            12  C6a C     1.3448    2.2345
            13  O6a O     2.5724    1.5310
            14  O6a O     1.3379    3.6517
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    7  12 1
            12   12  13 1
            13   12  14 2


entry: C05535
name: --- - alpha-Aminoadipoyl-S-acyl enzyme - Aminoadip.-S
formula: C6H10NO3SR
kcf:
ATOM        12
            1   S2a S     2.8672   -6.7794
            2   C5a C     2.1581   -7.1969
            3   C1b C     1.4419   -6.7794
            4   O5a O     2.1546   -8.0240
            5   C1b C     0.7259   -7.1969
            6   C1b C     0.0174   -6.7794
            7   C1c C    -0.6987   -7.1969
            8   C6a C    -1.4004   -6.7794
            9   N1a N    -0.7022   -8.0240
            10  O6a O    -2.1177   -7.1969
            11  O6a O    -1.4053   -5.9557
            12  R   R     3.7292   -6.7792
BOND        11
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     3   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1 #Down
            9     8  10 1
            10    8  11 2
            11    1  12 1


entry: C05537
name: --- - N-Succinyl-2-amino-6-oxopimelate
formula: C11H15NO8
kcf:
ATOM        20
            1   C1c C    -1.4103   -1.3862
            2   N1b N    -0.0414   -1.7483
            3   C1b C    -2.4931   -0.5483
            4   C6a C    -2.0759   -2.7172
            5   C5a C     1.1828   -1.0345
            6   C1b C    -1.7414    0.9517
            7   O6a O    -3.5621   -2.8069
            8   O6a O    -1.2552   -3.9621
            9   C1b C     2.4069   -1.7448
            10  O5a O     1.1793    0.3828
            11  C1b C    -2.9103    1.8310
            12  C1b C     3.6310   -1.0310
            13  C5a C    -1.8241    2.8724
            14  C6a C     4.8586   -1.7379
            15  C6a C    -2.0345    4.2483
            16  O5a O    -0.5724    2.7483
            17  O6a O     4.8552   -3.1552
            18  O6a O     6.0828   -1.0310
            19  O6a O    -0.9483    5.1138
            20  O6a O    -3.3310    4.7552
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            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 2
            18   15  19 1
            19   15  20 2


entry: C05539
formula: C9H13NO6
name:
--- 
- N-Acetyl-L-2-amino-6-oxopimelate
- L-2-Acetamido-6-oxoheptanedioate
- L-2-Acetamido-6-oxopimelate

kcf:
ATOM        16
            1   C1c C     0.8897    0.0966
            2   C1b C     0.2448    0.4690
            3   N1b N     0.8862   -0.6517
            4   C6a C     1.5345    0.4724
            5   C1b C    -0.4000    0.0931
            6   C5a C     1.5310   -1.0276
            7   O6a O     2.1828    0.1034
            8   O6a O     1.5310    1.2241
            9   C1b C    -1.0483    0.4655
            10  C1a C     2.1793   -0.6517
            11  O5a O     1.5276   -1.7759
            12  C5a C    -1.6931    0.0897
            13  C6a C    -2.3379    0.4621
            14  O5a O    -1.6965   -0.6621
            15  O6a O    -2.9862    0.0862
            16  O6a O    -2.3448    1.2103
BOND        15
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 1
            10    6  11 2
            11    9  12 1
            12   12  13 1
            13   12  14 2
            14   13  15 1
            15   13  16 2


entry: C05546
name: --- - Protein N6,N6,N6-trimethyl-L-lysine
formula: C10H20N3O2R2
kcf:
ATOM        17
            1   C1c C     3.8258  -10.1547
            2   C5a C     3.1120  -10.5685
            3   N1b N     3.8258   -9.3306
            4   C1b C     4.5395  -10.5685
            5   N1b N     2.3947  -10.1547
            6   O5a O     3.1120  -11.3927
            7   C5a C     3.1120   -8.9168
            8   C1b C     5.2533  -10.1547
            9   R   R     1.6809  -10.5685
            10  O5a O     2.3947   -9.3306
            11  R   R     3.1120   -8.0927
            12  C1b C     5.9671  -10.5685
            13  C1b C     6.6844  -10.1547
            14  N1d N     7.3982  -10.5685 #+
            15  C1a C     7.3967  -11.3935
            16  C1a C     8.1134  -10.1573
            17  C1a C     8.1947  -10.7834
BOND        16
            1     1   4 1
            2     2   5 1
            3     2   6 2
            4     3   7 1
            5     4   8 1
            6     5   9 1
            7     7  10 2
            8     7  11 1
            9     8  12 1
            10   12  13 1
            11   13  14 1
            12   14  15 1
            13    1   2 1
            14   14  16 1
            15    1   3 1 #Up
            16   14  17 1


entry: C05547
name: --- - Procollagen 5-(D-galactosyloxy)-L-lysine
formula: C12H24N2O8
kcf:
ATOM        22
            1   C1y C    -0.4517   -0.3724
            2   O2x O    -1.1690    0.0414
            3   C1y C    -0.4517   -1.2000
            4   O2a O     0.2621    0.0379
            5   C1y C    -1.8862   -0.3724
            6   C1y C    -1.1690   -1.6138
            7   O1a O     0.2621   -1.6103
            8   C1c C     0.2621    0.8621
            9   C1y C    -1.8828   -1.2000
            10  C1b C    -2.6000    0.0379
            11  O1a O    -1.1655   -2.4379
            12  C1b C     0.9759    1.2724
            13  C1b C    -0.4483    1.2724
            14  O1a O    -2.6000   -1.6138
            15  O1a O    -3.3207   -0.3690
            16  C1b C     1.6897    0.8621
            17  N1a N    -1.1621    0.8621
            18  C1c C     2.4000    1.2724
            19  C6a C     3.1138    0.8621
            20  N1a N     2.4000    2.1000
            21  O6a O     3.8276    1.2724
            22  O6a O     3.1138    0.0379
BOND        22
            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     8   4 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    8  13 1
            13    9  14 1 #Up
            14   10  15 1
            15   12  16 1
            16   13  17 1
            17   16  18 1
            18   18  19 1
            19   18  20 1 #Down
            20   19  21 1
            21   19  22 2
            22    6   9 1


entry: C05548
name: --- - 6-Acetamido-2-oxohexanoate - 2-Oxo-6-acetamidocaproate
formula: C8H13NO4
kcf:
ATOM        13
            1   C1b C     0.9345   -0.2862
            2   C5a C     1.6483    0.1276
            3   C1b C     0.2207    0.1276
            4   C6a C     2.3621   -0.2862
            5   O5a O     1.6483    0.9517
            6   C1b C    -0.4931   -0.2862
            7   O6a O     3.0793    0.1276
            8   O6a O     2.3621   -1.1103
            9   C1b C    -1.2103    0.1276
            10  N1b N    -1.9241   -0.2862
            11  C5a C    -2.6379    0.1276
            12  C1a C    -3.3517   -0.2862
            13  O5a O    -2.6379    0.9517
BOND        12
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     6   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 2


entry: C05551
name: --- - Penicillin G - Benzylpenicillin
formula: C16H18N2O4S
kcf:
ATOM        23
            1   C1y C    28.4000  -14.5226
            2   C5x C    28.4000  -15.9274
            3   N1y N    29.8049  -15.9274
            4   C1y C    29.8049  -14.5226
            5   C1y C    31.1394  -16.3488
            6   C1z C    31.9822  -15.2249
            7   S2x S    31.1394  -14.1010
            8   C1a C    32.9657  -16.2083
            9   C1a C    32.9657  -14.2415
            10  C6a C    31.6311  -17.6833
            11  O6a O    33.0358  -17.6833
            12  O6a O    30.7881  -18.8071
            13  N1b N    27.2059  -13.8201
            14  C5a C    26.0118  -14.5226
            15  O5x O    27.2059  -16.6297
            16  O5a O    26.0118  -15.9274
            17  C1b C    24.7923  -13.8250
            18  C8y C    23.5999  -14.5203
            19  C8x C    22.3863  -13.8196
            20  C8x C    21.1728  -14.5203
            21  C8x C    21.1728  -15.9215
            22  C8x C    22.3863  -16.6221
            23  C8x C    23.5999  -15.9215
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1


entry: C05552
name: --- - N6-D-Biotinyl-L-lysine - Biocytin - epsilon-N-Biotinyl-L-lysine
formula: C16H28N4O4S
kcf:
ATOM        25
            1   C1y C    -3.0552    0.6069
            2   C1y C    -4.4517    0.6138
            3   C1y C    -3.0586   -0.1966
            4   N1x N    -3.0552    1.4241
            5   C1x C    -4.4552   -0.1897
            6   N1x N    -4.4517    1.4241
            7   S2x S    -3.7621   -0.5966
            8   C1b C    -2.3690   -0.5966
            9   C5x C    -3.7517    1.8241
            10  C1b C    -1.6690   -0.2034
            11  O5x O    -3.7655    2.6345
            12  C1b C    -0.9724   -0.6034
            13  C1b C    -0.2724   -0.2069
            14  C5a C     0.4172   -0.6069
            15  N1b N     1.1172   -0.2034
            16  O5a O     0.4138   -1.4138
            17  C1b C     1.8103   -0.5966
            18  C1b C     2.5069   -0.1966
            19  C1b C     3.2034   -0.5931
            20  C1b C     3.8931   -0.1897
            21  C1c C     4.5897   -0.5897
            22  C6a C     5.2862   -0.1862
            23  N1a N     4.5862   -1.3966
            24  O6a O     5.9828   -0.5897
            25  O6a O     5.2793    0.6172
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     8  10 1
            10    9  11 2
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 2
            16   15  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 1 #Up
            23   22  24 1
            24   22  25 2
            25    5   7 1
            26    6   9 1


entry: C05554
name: --- - Aerobactin
formula: C22H36N4O13
kcf:
ATOM        39
            1   O1b O     7.2083   -6.2167
            2   N1c N     7.6208   -6.9292
            3   C1b C     7.2125   -7.6417
            4   C1b C     7.6250   -8.3542
            5   C1b C     7.2167   -9.0667
            6   C1b C     7.6292   -9.7792
            7   C1c C     7.2208  -10.4917
            8   C6a C     7.6333  -11.2042
            9   C5a C     8.4458   -6.9292
            10  C1a C     8.8583   -7.6436
            11  O5a O     8.8583   -6.2147
            12  O6a O     7.2217  -11.9191
            13  O6a O     8.4583  -11.2032
            14  N1b N     6.3958  -10.4917
            15  C5a C     5.9792  -11.2042
            16  O5a O     6.3877  -11.9209
            17  C1b C     5.1542  -11.1996
            18  C1d C     4.7457  -10.4828
            19  C1b C     3.9207  -10.4782
            20  C5a C     3.5000  -11.1875
            21  N1b N     2.6750  -11.1833
            22  O5a O     3.9065  -11.9054
            23  C1c C     2.2583  -10.4667
            24  C6a C     1.4333  -10.4625
            25  C1b C     2.6716   -9.7526
            26  C1b C     2.2542   -9.0333
            27  C1b C     2.6625   -8.3167
            28  C1b C     2.2458   -7.6000
            29  N1c N     2.6542   -6.8833
            30  C5a C     3.4792   -6.8833
            31  O5a O     3.8917   -6.1689
            32  C1a C     3.8917   -7.5978
            33  O1b O     2.2396   -6.1700
            34  O6a O     1.0244   -9.7460
            35  O6a O     1.0172  -11.1749
            36  O1a O     4.1542   -9.8917
            37  C6a C     5.1500   -9.7625
            38  O6a O     5.9749   -9.7525
            39  O6a O     4.7289   -9.0531
BOND        38
            1    19  20 1
            2     2   3 1
            3    20  21 1
            4     9  11 2
            5    20  22 2
            6     5   6 1
            7    21  23 1
            8     8  12 1
            9    23  24 1 #Down
            10    1   2 1
            11   23  25 1
            12    8  13 2
            13   25  26 1
            14    6   7 1
            15   26  27 1
            16    7  14 1
            17   27  28 1
            18    3   4 1
            19   28  29 1
            20   14  15 1
            21   29  30 1
            22    7   8 1 #Up
            23   30  31 2
            24   15  16 2
            25   30  32 1
            26   29  33 1
            27   15  17 1
            28   24  34 2
            29    2   9 1
            30   24  35 1
            31   17  18 1
            32   18  36 1
            33    4   5 1
            34   18  37 1
            35   18  19 1
            36   37  38 1
            37    9  10 1
            38   37  39 2


entry: C05556
formula: C14H25N3O6S
name:
--- 
- delta(L-2-Aminoadipyl)-L-cysteinyl-D-valine
- N-[L-5-Amino-5-carboxypentanoyl]-L-cysteinyl-D-valine
- L-delta-(alpha-Aminoadipoyl)-L-cysteinyl-D-valine
- ACV

kcf:
ATOM        24
            1   C1c C     0.8517    0.4069
            2   C5a C     0.8517   -0.4138
            3   N1b N     0.0207    0.4138
            4   C1b C     1.5793    0.8379
            5   N1b N     1.6965   -0.4103
            6   O5a O     0.2655   -0.9966
            7   C5a C    -0.6931    0.0000
            8   S1a S     1.5724    1.6828
            9   C1c C     2.5448   -0.4103
            10  C1b C    -1.4069    0.4138
            11  O5a O    -0.7000   -0.8241
            12  C1c C     2.5448    0.4138
            13  C6a C     3.1276   -0.9966
            14  C1b C    -2.1207    0.0000
            15  C1a C     3.3379    0.2034
            16  C1a C     3.1241    1.0035
            17  O6a O     2.9103   -1.7897
            18  O6a O     3.9207   -0.7793
            19  C1b C    -2.8310    0.4138
            20  C1c C    -3.5448    0.0000
            21  C6a C    -4.2621    0.4138
            22  N1a N    -3.5483   -0.8241
            23  O6a O    -4.9793    0.0034
            24  O6a O    -4.2655    1.2379
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    7  11 2
            11    9  12 1
            12    9  13 1 #Down
            13   10  14 1
            14   12  15 1
            15   12  16 1
            16   13  17 1
            17   13  18 2
            18   14  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1 #Down
            22   21  23 1
            23   21  24 2


entry: C05557
name: --- - Isopenicillin N
formula: C14H21N3O6S
kcf:
ATOM        24
            1   N1y N     1.4586   -0.3379
            2   C1y C     1.4552    0.4586
            3   C1y C     2.8345   -0.3414
            4   C5x C     0.6655   -0.3379
            5   C1y C     0.6621    0.4552
            6   S2x S     2.1414    0.8586
            7   C1z C     2.8379    0.4552
            8   C6a C     3.4103   -0.9138
            9   O5x O     0.0931   -0.8966
            10  N1b N    -0.1379    0.4621
            11  C1a C     3.6000    0.2517
            12  C1a C     3.3931    1.0241
            13  O6a O     2.9966   -1.6207
            14  O6a O     4.2241   -0.9138
            15  C5a C    -0.8448    0.0586
            16  C1b C    -1.5517    0.4655
            17  O5a O    -0.8483   -0.7586
            18  C1b C    -2.2586    0.0586
            19  C1b C    -2.9621    0.4655
            20  C1c C    -3.6690    0.0586
            21  C6a C    -4.3759    0.4655
            22  N1a N    -3.6759   -0.7586
            23  O6a O    -5.0828    0.0621
            24  O6a O    -4.3724    1.2828
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 2
            9     5  10 1 #Up
            10    7  11 1
            11    7  12 1
            12    8  13 1
            13    8  14 2
            14   10  15 1
            15   15  16 1
            16   15  17 2
            17   16  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1 #Down
            22   21  23 1
            23   21  24 2
            24    4   5 1
            25    6   7 1


entry: C05560
name: --- - L-2-Aminoadipate adenylate - 5-Adenylyl-2-aminoadipate - alpha-Aminoadipoyl-C6-AMP
formula: C16H23N6O10P
kcf:
ATOM        33
            1   N4y N     2.9552    0.4931
            2   C8y C     3.5483    0.0828
            3   C1y C     2.2448    0.2586
            4   C8x C     3.2172    1.2655
            5   C8y C     4.2241    0.5828
            6   N5x N     3.6172   -0.7034
            7   O2x O     1.6138    0.7345
            8   C1y C     2.0069   -0.4276
            9   N5x N     4.0172    1.2621
            10  C8y C     4.9207    0.2828
            11  C8x C     4.3552   -1.0276
            12  C1y C     1.0035    0.2966
            13  C1y C     1.2414   -0.4276
            14  O1a O     2.2345   -1.1621
            15  N5x N     5.0069   -0.5414
            16  N1a N     5.5310    0.7345
            17  C1b C     0.2828    0.5241
            18  O1a O     0.9966   -1.1586
            19  O2b O    -0.4034    0.1379
            20  P1b P    -1.1931    0.1414
            21  O7a O    -1.9828    0.1414
            22  O1c O    -1.1966    0.9172
            23  O3b O    -1.1966   -0.6483
            24  C7a C    -2.6586   -0.2552
            25  C1b C    -3.3414    0.1414
            26  O7a O    -2.6621   -1.0448
            27  C1b C    -4.0241   -0.2552
            28  C1b C    -4.7034    0.1414
            29  C1c C    -5.3862   -0.2552
            30  C6a C    -6.0621    0.1414
            31  N1a N    -5.3897   -1.0448
            32  O6a O    -6.7448   -0.2552
            33  O6a O    -6.0655    0.9276
BOND        35
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 1
            25   24  26 2
            26   25  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   29  31 1 #Down
            31   30  32 1
            32   30  33 2
            33    5   9 1
            34   11  15 1
            35   12  13 1


entry: C05562
name: --- - Imidazole-4-methanol
formula: C4H6N2O
kcf:
ATOM        7
            1   C8y C    -0.0241    0.0897
            2   C8x C    -1.3207    0.0897
            3   N4x N    -0.0241   -0.6621
            4   C1b C     0.9724    1.0931
            5   N5x N    -1.3207   -0.6621
            6   C8x C    -0.6724   -1.0379
            7   O1a O     2.3897    1.0931
BOND        7
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   6 2


entry: C05565
name: --- - Hydantoin-5-propionate - Hydantoin-propionate
formula: C6H8N2O4
kcf:
ATOM        12
            1   C1y C    -0.6000    0.5103
            2   N1x N    -0.6000   -0.7621
            3   C5x C    -2.8069    0.5103
            4   C1b C     0.7552    0.8828
            5   C5x C    -1.7035   -1.4034
            6   N1x N    -2.8069   -0.7621
            7   O5x O    -3.8069    1.5103
            8   C1b C     1.9655    0.1793
            9   O5x O    -1.7138   -2.6759
            10  C6a C     3.3241    0.5448
            11  O6a O     4.3103   -0.4414
            12  O6a O     3.6793    1.9069
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     8  10 1
            10   10  11 1
            11   10  12 2
            12    5   6 1


entry: C05568
name: --- - Imidazole lactate - Imidazole lactic acid
formula: C6H8N2O3
kcf:
ATOM        11
            1   C8y C    -1.3724    0.0414
            2   C1b C    -0.1517    0.7552
            3   C8x C    -2.6724    0.0414
            4   N4x N    -1.3724   -0.7069
            5   C1c C     1.0724    0.0448
            6   N5x N    -2.6724   -0.7069
            7   C8x C    -2.0241   -1.0828
            8   C6a C     2.3000    0.7586
            9   O1a O     1.0690   -1.3724
            10  O6a O     3.5276    0.0552
            11  O6a O     2.2931    2.1759
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     8  10 1
            10    8  11 2
            11    6   7 2


entry: C05570
name: --- - Ergothioneine
formula: C9H16N3O2S
kcf:
ATOM        15
            1   C8y C     9.6648   -4.6217
            2   C1b C     8.9572   -4.2141
            3   C8x C     9.6648   -5.3638
            4   N5x N    10.9517   -4.6217
            5   C1c C     8.2461   -4.6217
            6   N4x N    10.3069   -5.7328
            7   C8y C    10.9517   -5.3638
            8   C6a C     7.5419   -4.2141
            9   N1d N     8.2461   -5.4397 #+
            10  O6a O     6.8309   -4.6217
            11  O6a O     7.5419   -3.3927
            12  C1a C     7.5275   -5.8522
            13  C1a C     8.9647   -5.8522
            14  C1a C     8.2492   -6.2678
            15  S1a S    11.5942   -5.7340
BOND        15
            1     2   5 1
            2     3   6 1
            3     4   7 2
            4     5   8 1
            5     5   9 1 #Down
            6     8  10 1
            7     8  11 2
            8     6   7 1
            9     9  12 1
            10    1   2 1
            11    9  13 1
            12    1   3 2
            13    9  14 1
            14    1   4 1
            15    7  15 1


entry: C05571
name: --- - Thiourocanic acid
formula: C6H6N2O2S
kcf:
ATOM        11
            1   C8y C    12.2482   -6.3842
            2   C2b C    11.5405   -5.9807
            3   C8x C    12.2482   -7.1263
            4   N5x N    13.5350   -6.3842
            5   C2b C    10.8294   -6.3842
            6   N4x N    12.8861   -7.4953
            7   C8y C    13.5350   -7.1263
            8   C6a C    10.1253   -5.9807
            9   O6a O     9.4142   -6.3842
            10  O6a O    10.1253   -5.1594
            11  S1a S    14.1775   -7.4965
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     8   9 1
            9     8  10 2
            10    6   7 1
            11    7  11 1


entry: C05572
name: --- - 4-Oxoglutaramate - 4-Ketoglutaramate
formula: C5H7NO4
kcf:
ATOM        10
            1   C5a C    -0.0931    1.0931
            2   C1b C    -0.4621   -0.2724
            3   C5a C    -0.0897    2.5103
            4   O5a O     1.3207    1.0931
            5   C1b C     0.2448   -1.4966
            6   N1a N     0.9103    3.5138
            7   O5a O    -1.0931    3.5138
            8   C6a C    -0.1241   -2.8655
            9   O6a O    -1.4897   -3.2310
            10  O6a O     0.8759   -3.8655
BOND        9
            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     8   9 1
            9     8  10 2


entry: C05574
name: --- - Isoglutamate - Isoglutamic acid - 3-Aminopentanedioic acid
formula: C5H9NO4
kcf:
ATOM        10
            1   C1b C     0.8690    1.1586
            2   C1c C    -0.2586    0.1276
            3   C6a C     0.0379    2.3586
            4   C1b C     0.7414   -1.0966
            5   N1a N    -1.5517    0.1172
            6   O6a O     1.2034    3.3276
            7   O6a O    -0.8034    3.2414
            8   C6a C    -0.0483   -2.3034
            9   O6a O    -0.9759   -3.5414
            10  O6a O     0.7862   -3.3897
BOND        9
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     8   9 1
            9     8  10 2


entry: C05575
name: --- - Hercynine - Nalpha,Nalpha,Nalpha-Trimethyl-L-histidine
formula: C9H16N3O2
kcf:
ATOM        14
            1   C8y C     5.2648   -7.2092
            2   C1b C     4.5613   -6.8057
            3   C8x C     5.2648   -7.9471
            4   N5x N     6.5475   -7.2092
            5   C1c C     3.8544   -7.2092
            6   N4x N     5.9027   -8.3161
            7   C8x C     6.5475   -7.9471
            8   C6a C     3.1544   -6.8057
            9   N1d N     3.8544   -8.0230 #+
            10  O6a O     2.4475   -7.2092
            11  O6a O     3.1544   -5.9885
            12  C1a C     3.1400   -8.4355
            13  C1a C     4.5689   -8.4355
            14  C1a C     3.8575   -8.8470
BOND        14
            1     1   4 1
            2     2   5 1
            3     3   6 1
            4     4   7 2
            5     5   8 1
            6     5   9 1 #Down
            7     8  10 1
            8     8  11 2
            9     6   7 1
            10    9  12 1
            11    1   2 1
            12    9  13 1
            13    1   3 2
            14    9  14 1


entry: C05576
name: --- - 3,4-Dihydroxyphenylethyleneglycol
formula: C8H10O4
kcf:
ATOM        12
            1   C8y C     0.5931   -0.0241
            2   C8x C    -0.1034   -1.2552
            3   C8x C    -0.1276    1.1966
            4   C1c C     2.0035   -0.0207
            5   C8y C    -1.5207   -1.2655
            6   C8x C    -1.5448    1.1828
            7   C1b C     3.4207   -0.0207
            8   O1a O     2.0000    1.3966
            9   C8y C    -2.2414   -0.0483
            10  O1a O    -2.2379   -2.4897
            11  O1a O     3.4172    1.3966
            12  O1a O    -3.6586   -0.0483
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 1
            8     5   9 2
            9     5  10 1
            10    7  11 1
            11    9  12 1
            12    6   9 1


entry: C05577
name: --- - 3,4-Dihydroxymandelaldehyde
formula: C8H8O4
kcf:
ATOM        12
            1   C8y C     0.5931   -0.0241
            2   C8x C    -0.1034   -1.2552
            3   C8x C    -0.1276    1.1966
            4   C1c C     2.0035   -0.0207
            5   C8y C    -1.5207   -1.2655
            6   C8x C    -1.5448    1.1828
            7   C4a C     3.4207   -0.0207
            8   O1a O     2.0000    1.3966
            9   C8y C    -2.2414   -0.0483
            10  O1a O    -2.2379   -2.4897
            11  O4a O     3.4172    1.3966
            12  O1a O    -3.6586   -0.0483
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 1
            8     5   9 2
            9     5  10 1
            10    7  11 2
            11    9  12 1
            12    6   9 1


entry: C05578
name: --- - 5,6-Dihydroxyindole - DHI
formula: C8H7NO2
kcf:
ATOM        11
            1   C8y C     0.5207    0.4138
            2   C8y C     0.5172   -0.4138
            3   C8x C    -0.1897    0.8276
            4   C8x C     1.3069    0.6655
            5   C8x C    -0.1897   -0.8241
            6   N4x N     1.3035   -0.6724
            7   C8y C    -0.9069    0.4138
            8   C8x C     1.7931   -0.0034
            9   C8y C    -0.9069   -0.4103
            10  O1a O    -1.6207    0.8276
            11  O1a O    -1.6207   -0.8241
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 2
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11    6   8 1
            12    7   9 2


entry: C05579
name: --- - Indole-5,6-quinone
formula: C8H5NO2
kcf:
ATOM        11
            1   C2y C     5.5082  -11.6904
            2   C2y C     5.5047  -12.5180
            3   C2x C     4.7978  -11.2766
            4   C2x C     6.2944  -11.4387
            5   C2x C     4.7978  -12.9283
            6   N1x N     6.2910  -12.7766
            7   C5x C     4.0806  -11.6904
            8   C2x C     6.7806  -12.1076
            9   C5x C     4.0806  -12.5145
            10  O5x O     3.3668  -11.2766
            11  O5x O     3.3668  -12.9283
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 2
            8     5   9 1
            9     7  10 2
            10    9  11 2
            11    6   8 1
            12    7   9 1


entry: C05580
name: --- - 3,4-Dihydroxymandelate
formula: C8H8O5
kcf:
ATOM        13
            1   C8y C     0.2414    0.0448
            2   C8x C    -0.4862   -1.1690
            3   C8x C    -0.4448    1.2828
            4   C1c C     1.6586    0.0483
            5   C8y C    -1.9000   -1.1483
            6   C8x C    -1.8586    1.3035
            7   C6a C     3.0724    0.0483
            8   O1a O     1.6517    1.4655
            9   C8y C    -2.5862    0.0862
            10  O1a O    -2.9069   -2.1483
            11  O6a O     3.7828   -1.1759
            12  O6a O     3.7828    1.2759
            13  O1a O    -4.0069    0.0862
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    7  11 1
            11    7  12 2
            12    9  13 1
            13    6   9 2


entry: C05581
name: --- - 3-Methoxy-4-hydroxyphenylacetaldehyde
formula: C9H10O3
kcf:
ATOM        12
            1   C8y C    -1.0345   -0.9310
            2   C8x C     0.3793   -0.9069
            3   C8y C    -1.7586    0.2862
            4   O2a O    -2.0414   -1.9276
            5   C8y C     1.0690    0.3276
            6   C8x C    -1.0690    1.5207
            7   O1a O    -3.1793    0.2897
            8   C1a C    -3.4103   -2.2897
            9   C8x C     0.3448    1.5448
            10  C1b C     2.2931    1.0448
            11  C4a C     3.5172    0.3345
            12  O4a O     4.8862    0.7034
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            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   10  11 1
            11   11  12 2
            12    6   9 1


entry: C05582
name: --- - Homovanillate - Homovanillic acid
formula: C9H10O4
kcf:
ATOM        13
            1   C8y C     0.8103    0.3862
            2   C8x C     0.1207   -0.8517
            3   C8x C     0.0862    1.6000
            4   C1b C     2.0345    1.1000
            5   C8y C    -1.2931   -0.8724
            6   C8x C    -1.3276    1.5793
            7   C6a C     3.2586    0.3931
            8   C8y C    -2.0172    0.3414
            9   O2a O    -2.3000   -1.8690
            10  O6a O     3.2586   -1.0207
            11  O6a O     4.4828    1.1000
            12  O1a O    -3.4379    0.3483
            13  C1a C    -3.6690   -2.2310
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     7  10 1
            10    7  11 2
            11    8  12 1
            12    9  13 1
            13    6   8 2


entry: C05583
name: --- - 3-Methoxy-4-hydroxyphenylglycolaldehyde
formula: C9H10O4
kcf:
ATOM        13
            1   C8y C     0.9034    0.1138
            2   C8x C     0.2138   -1.1241
            3   C1c C     2.1276    0.8276
            4   C8x C     0.1793    1.3276
            5   C8y C    -1.2000   -1.1448
            6   C4a C     3.3517    0.1207
            7   O1a O     2.1241    2.2448
            8   C8x C    -1.2345    1.3069
            9   C8y C    -1.9241    0.0690
            10  O2a O    -2.2069   -2.1414
            11  O4a O     4.5793    0.8276
            12  O1a O    -3.3414    0.0759
            13  C1a C    -3.5759   -2.5035
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 2
            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    6  11 2
            11    9  12 1
            12   10  13 1
            13    8   9 2


entry: C05584
name: --- - 3-Methoxy-4-hydroxymandelate - Vanillylmandelic acid
formula: C9H10O5
kcf:
ATOM        14
            1   C8y C     0.6655    0.2069
            2   C8x C    -0.0241   -1.0310
            3   C1c C     1.8897    0.9207
            4   C8x C    -0.0586    1.4207
            5   C8y C    -1.4414   -1.0517
            6   C6a C     3.1138    0.2138
            7   O1a O     1.8828    2.3379
            8   C8x C    -1.4724    1.4000
            9   C8y C    -2.1621    0.1621
            10  O2a O    -2.4448   -2.0483
            11  O6a O     3.1138   -1.2000
            12  O6a O     4.3379    0.9207
            13  O1a O    -3.5828    0.1655
            14  C1a C    -3.8172   -2.4138
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 2
            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    6  11 1
            11    6  12 2
            12    9  13 1
            13   10  14 1
            14    8   9 2


entry: C05585
name: --- - Gentisate aldehyde
formula: C7H6O3
kcf:
ATOM        10
            1   C8y C     0.7517   -0.0759
            2   C8y C     0.0000    1.1241
            3   C8x C     0.0862   -1.3276
            4   C4a C     2.1655   -0.0724
            5   C8x C    -1.4138    1.0724
            6   O1a O     0.9483    2.3345
            7   C8y C    -1.3276   -1.3793
            8   O4a O     3.1655    0.9310
            9   C8x C    -2.0759   -0.1793
            10  O1a O    -2.3034   -2.4241
BOND        10
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     7  10 1
            10    7   9 1


entry: C05587
name: --- - 3-Methoxytyramine
formula: C9H13NO2
kcf:
ATOM        12
            1   C8y C    -1.0069   -0.9690
            2   C8x C     0.4069   -0.9138
            3   C8y C    -1.7552    0.2310
            4   O2a O    -1.9828   -2.0103
            5   C8y C     1.0724    0.3379
            6   C8x C    -1.0931    1.4828
            7   O1a O    -3.1759    0.2345
            8   C1a C    -3.3552   -2.3759
            9   C8x C     0.3207    1.5345
            10  C1b C     2.2966    1.0517
            11  C1b C     3.5207    0.3414
            12  N1a N     4.7448    1.0552
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            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   10  11 1
            11   11  12 1
            12    6   9 1


entry: C05588
name: --- - L-Metanephrine
formula: C10H15NO3
kcf:
ATOM        14
            1   C8y C    15.1900   -5.8800
            2   C1c C    16.4024   -5.1800
            3   C1b C    17.6149   -5.8800
            4   N1b N    18.8273   -5.1800
            5   C1a C    20.0397   -5.8800
            6   C8x C    13.9776   -5.1800
            7   C8y C    12.7651   -5.8800
            8   C8y C    12.7651   -7.2800
            9   C8x C    13.9776   -7.9800
            10  C8x C    15.1900   -7.2800
            11  O1a O    11.5340   -7.9910
            12  O1a O    16.4024   -3.7802
            13  O2a O    11.5340   -5.1690
            14  C1a C    10.3288   -5.8647
BOND        14
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   6 2
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10    1  10 1
            11    8  11 1
            12    2  12 1
            13    7  13 1
            14   13  14 1


entry: C05589
name: --- - L-Normetanephrine
formula: C9H13NO3
kcf:
ATOM        13
            1   C8y C     0.9103    0.1414
            2   C8x C     0.2483   -1.1103
            3   C1c C     2.1345    0.8552
            4   C8x C     0.1586    1.3379
            5   C8y C    -1.1724   -1.1655
            6   C1b C     3.3552    0.1448
            7   O1a O     2.1276    2.2724
            8   C8x C    -1.2586    1.2862
            9   C8y C    -1.9207    0.0345
            10  O2a O    -2.3069   -2.1207
            11  N1a N     4.5862    0.8586
            12  O1a O    -3.3414    0.0379
            13  C1a C    -3.5207   -2.5724
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 2
            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    6  11 1
            11    9  12 1
            12   10  13 1
            13    8   9 2


entry: C05592
name: --- - 3-Carboxymethylmuconate
formula: C8H8O6
kcf:
ATOM        14
            1   C2c C     0.8276   -0.5207
            2   C2b C     0.4690    0.8586
            3   C1b C     2.6931   -0.8517
            4   C2b C    -0.6724   -1.3172
            5   C2b C    -0.9483    0.8586
            6   C6a C     3.9172   -0.1379
            7   C6a C    -2.2034   -1.3207
            8   C6a C    -2.1310    1.3966
            9   O6a O     5.1483   -0.8414
            10  O6a O     3.9138    1.2793
            11  O6a O    -2.7828   -0.1345
            12  O6a O    -2.7897   -2.5897
            13  O6a O    -2.2586    2.6897
            14  O6a O    -3.1897    0.6379
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     6  10 2
            10    7  11 1
            11    7  12 2
            12    8  13 1
            13    8  14 2


entry: C05593
name: --- - 3-Hydroxyphenylacetate
formula: C8H8O3
kcf:
ATOM        11
            1   C8y C     0.2500   -8.5917
            2   C8x C     0.2500   -9.4208
            3   C8x C     0.9704   -9.8333
            4   C8x C     1.6865   -9.4208
            5   C8y C     1.6865   -8.5917
            6   C8x C     0.9704   -8.1750
            7   O1a O    -0.4684   -8.1746
            8   C1b C     2.4055   -8.1755
            9   C6a C     3.1238   -8.5927
            10  O6a O     3.8428   -8.1766
            11  O6a O     3.1232   -9.4219
BOND        11
            1     5   6 2
            2     6   1 1
            3     1   7 1
            4     1   2 2
            5     5   8 1
            6     2   3 1
            7     8   9 1
            8     3   4 2
            9     9  10 1
            10    4   5 1
            11    9  11 2


entry: C05594
name: --- - 3-Methoxy-4-hydroxyphenylethyleneglycol
formula: C9H12O4
kcf:
ATOM        13
            1   C8y C     0.8448    0.1655
            2   C8x C     0.1379   -1.0655
            3   C1c C     2.2586    0.1690
            4   C8x C     0.1345    1.3897
            5   C8y C    -1.2759   -1.0690
            6   C1b C     3.6759    0.1690
            7   O1a O     2.2552    1.5828
            8   C8x C    -1.2793    1.3828
            9   C8y C    -1.9862    0.1552
            10  O2a O    -1.9897   -2.2897
            11  O1a O     4.0379    1.5379
            12  O1a O    -3.4034    0.1586
            13  C1a C    -3.4069   -2.2862
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 2
            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    6  11 1
            11    9  12 1
            12   10  13 1
            13    8   9 2


entry: C05595
name: --- - 4-Hydroxyphenylacetylglutamine - p-Hydroxyphenylacetylglutamine
formula: C13H15NO6
kcf:
ATOM        20
            1   C8y C    -1.0483    1.3035
            2   C1b C    -0.2379    1.3035
            3   C8x C    -1.4517    0.5966
            4   C8x C    -1.4552    2.0035
            5   C5a C     0.2621    0.7483
            6   C8x C    -2.2655    0.5966
            7   C8x C    -2.2690    2.0000
            8   N1b N     1.1759    0.4897
            9   O5a O     0.8793    1.6035
            10  C8y C    -2.6759    1.2966
            11  C1c C     1.1724   -0.3207
            12  O1a O    -3.4897    1.3000
            13  C1b C     0.9655   -1.1103
            14  C6a C     1.9862   -0.3207
            15  C1b C     1.1690   -1.8966
            16  O6a O     2.3966   -1.0276
            17  O6a O     2.3966    0.3828
            18  C6a C     0.9621   -2.6793
            19  O6a O     1.3655   -3.3862
            20  O6a O     0.1690   -2.8931
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     6  10 1
            10    8  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 1
            14   13  15 1
            15   14  16 1
            16   14  17 2
            17   15  18 1
            18   18  19 1
            19   18  20 2
            20    7  10 2


entry: C05596
name: --- - 4-Hydroxyphenylacetylglycine - p-Hydroxyphenylacetylglycine
formula: C10H11NO4
kcf:
ATOM        15
            1   C8y C    -1.2862    0.8793
            2   C1b C     0.1310    0.8828
            3   C8x C    -1.9897   -0.3483
            4   C8x C    -1.9931    2.1034
            5   C5a C     0.9966   -0.0862
            6   C8x C    -3.4034   -0.3517
            7   C8x C    -3.4103    2.1000
            8   N1b N     2.5793   -0.5345
            9   O5a O     2.0586    1.4034
            10  C8y C    -4.1138    0.8724
            11  C1b C     2.5759   -1.9483
            12  O1a O    -5.5345    0.8759
            13  C6a C     3.9931   -1.9483
            14  O6a O     4.7000   -3.1759
            15  O6a O     4.7000   -0.7207
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     6  10 1
            10    8  11 1
            11   10  12 1
            12   11  13 1
            13   13  14 1
            14   13  15 2
            15    7  10 2


entry: C05597
name: --- - Phenylacetylglutamine
formula: C13H16N2O4
kcf:
ATOM        19
            1   C1c C     1.7207   -0.4448
            2   N1b N     1.7241    0.9724
            3   C1b C     1.3517   -1.8103
            4   C6a C     3.1379   -0.4448
            5   C5a C     0.1414    1.4172
            6   C1b C     1.7172   -3.1759
            7   O6a O     3.8448   -1.6690
            8   O6a O     3.8448    0.7828
            9   C1b C    -0.7276    2.3897
            10  O5a O     1.2034    2.9103
            11  C5a C     1.3483   -4.5448
            12  C8y C    -2.1414    2.3862
            13  N1a N     2.0517   -5.7690
            14  O5a O    -0.0207   -4.9069
            15  C8x C    -2.8448    1.1586
            16  C8x C    -2.8517    3.6103
            17  C8x C    -4.2621    1.1517
            18  C8x C    -4.2655    3.6069
            19  C8x C    -4.9690    2.3759
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    9  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   12  16 2
            16   15  17 2
            17   16  18 1
            18   17  19 1
            19   18  19 2


entry: C05598
name: --- - Phenylacetylglycine
formula: C10H11NO3
kcf:
ATOM        14
            1   C8y C    -1.6793    0.9414
            2   C1b C    -0.2655    0.9448
            3   C8x C    -2.3862   -0.2862
            4   C8x C    -2.3897    2.1655
            5   C5a C     0.6000   -0.0241
            6   C8x C    -3.8000   -0.2897
            7   C8x C    -3.8034    2.1621
            8   N1b N     2.1862   -0.4690
            9   O5a O     1.6621    1.4655
            10  C8x C    -4.5103    0.9345
            11  C1b C     2.1793   -1.8862
            12  C6a C     3.5966   -1.8862
            13  O6a O     4.3035   -3.1138
            14  O6a O     4.3035   -0.6586
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     6  10 1
            10    8  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 2
            14    7  10 2


entry: C05600
name: --- - 2-Hydroxyhepta-2,4-dienedioate - 2-Hydroxyhepta-2,4-diene-1,7-dioate
formula: C7H8O5
kcf:
ATOM        12
            1   C2b C     0.5966   -0.1379
            2   C2b C    -0.1241    0.2759
            3   C2c C     1.3138    0.2793
            4   C2b C    -0.8379   -0.1414
            5   C6a C     2.0310   -0.1310
            6   O1a O     1.3138    1.1035
            7   C1b C    -1.5517    0.2690
            8   O6a O     2.7414    0.2828
            9   O6a O     2.0310   -0.9552
            10  C6a C    -2.2655   -0.1448
            11  O6a O    -2.9828    0.2655
            12  O6a O    -2.2621   -0.9690
BOND        11
            1     1   2 1
            2     1   3 2
            3     2   4 2
            4     3   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     7  10 1
            10   10  11 1
            11   10  12 2


entry: C05601
name: --- - 4-Hydroxy-2-oxo-heptanedioate - 4-Hydroxy-2-ketopimelate - 4-Hydroxy-2-oxoheptanedioic acid
formula: C7H10O6
kcf:
ATOM        13
            1   C1b C     0.6000   -0.2241
            2   C1c C    -0.1103    0.1862
            3   C5a C     1.3172    0.1897
            4   C1b C    -0.8276   -0.2276
            5   O1a O    -0.0793    1.0586
            6   C6a C     2.0345   -0.2207
            7   O5a O     1.3172    1.0138
            8   C1b C    -1.5448    0.1793
            9   O6a O     2.7517    0.1931
            10  O6a O     2.0379   -1.0448
            11  C6a C    -2.2621   -0.2310
            12  O6a O    -2.9759    0.1828
            13  O6a O    -2.2621   -1.0552
BOND        12
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     6   9 1
            9     6  10 2
            10    8  11 1
            11   11  12 1
            12   11  13 2


entry: C05602
name: --- - 4-Hydroxyphenylacetaldoxime - 4-Hydroxyphenylacetaldehyde oxime
formula: C8H9NO2
kcf:
ATOM        11
            1   C8y C    -0.0724    0.0345
            2   C8x C    -0.7793   -1.1966
            3   C8x C    -0.7828    1.2586
            4   C1b C     1.2931    0.4034
            5   C8x C    -2.1931   -1.2000
            6   C8x C    -2.1966    1.2517
            7   C2b C     2.5172   -0.3034
            8   C8y C    -2.9035    0.0241
            9   N2b N     3.8828    0.0621
            10  O1a O    -4.3207    0.0276
            11  O1b O     5.5517   -0.3586
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 2
            9     8  10 1
            10    9  11 1
            11    6   8 2


entry: C05603
name: --- - 2-Hydroxy-3-(4-hydroxyphenyl)propanoate
formula: C9H8O4
kcf:
ATOM        13
            1   C2c C     2.0483   -0.2379
            2   C6a C     3.4138    0.1276
            3   C2b C     0.8241    0.4690
            4   O1a O     2.0448   -1.6552
            5   O6a O     4.4138   -0.8724
            6   O6a O     3.7793    1.4966
            7   C8y C    -0.5414    0.1000
            8   C8x C    -1.2483   -1.1276
            9   C8x C    -1.2517    1.3241
            10  C8x C    -2.6621   -1.1345
            11  C8x C    -2.6655    1.3207
            12  C8y C    -3.3724    0.0897
            13  O1a O    -4.7897    0.0966
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 1
            8     7   9 2
            9     8  10 2
            10    9  11 1
            11   10  12 1
            12   12  13 1
            13   11  12 2


entry: C05604
name: --- - 2-Carboxy-2,3-dihydro-5,6-dihydroxyindole - Leucodopachrome
formula: C9H9NO4
kcf:
ATOM        14
            1   C8y C    -0.1000    0.4172
            2   C8y C    -0.1034   -0.4103
            3   C1x C     0.6897    0.6690
            4   C8x C    -0.8103    0.8276
            5   N1x N     0.6828   -0.6690
            6   C8x C    -0.8103   -0.8207
            7   C1y C     1.1724   -0.0034
            8   C8y C    -1.5276    0.4172
            9   C8y C    -1.5276   -0.4103
            10  C6a C     1.9966   -0.0069
            11  O1a O    -2.2414    0.8276
            12  O1a O    -2.2414   -0.8207
            13  O6a O     2.4069   -0.7207
            14  O6a O     2.4138    0.7069
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     6   9 1
            9     7  10 1 #Up
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   10  14 2
            14    5   7 1
            15    8   9 2


entry: C05607
name: --- - Phenyllactate
formula: C9H10O3
kcf:
ATOM        12
            1   C8y C    -0.9414    0.1069
            2   C1b C     0.4241    0.4793
            3   C8x C    -1.6448   -1.1207
            4   C8x C    -1.6517    1.3310
            5   C1c C     1.6483   -0.2310
            6   C8x C    -3.0621   -1.1241
            7   C8x C    -3.0655    1.3276
            8   C6a C     3.0172    0.1379
            9   O1a O     1.6448   -1.6483
            10  C8x C    -3.7690    0.1000
            11  O6a O     4.0172   -0.8621
            12  O6a O     3.3793    1.5035
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     6  10 1
            10    8  11 1
            11    8  12 2
            12    7  10 2


entry: C05608
name: --- - 4-Hydroxycinnamyl aldehyde - p-Coumaraldehyde
formula: C9H8O2
kcf:
ATOM        11
            1   C8y C    34.6557  -17.9230
            2   C8x C    34.6557  -19.3276
            3   C8x C    35.8722  -20.0299
            4   C8y C    37.0887  -19.3276
            5   C8x C    37.0887  -17.9230
            6   C8x C    35.8722  -17.2206
            7   O1a O    38.3239  -20.0410
            8   C2b C    33.4393  -17.2206
            9   C2b C    32.2398  -17.9133
            10  C4a C    31.0485  -17.2255
            11  O4a O    31.0485  -15.8255
BOND        11
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     1   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2


entry: C05610
name: --- - Sinapoyl aldehyde - Sinapaldehyde
formula: C11H12O4
kcf:
ATOM        15
            1   C8y C    23.1700  -20.0200
            2   C8x C    23.1700  -21.4200
            3   C8y C    24.3824  -22.1200
            4   C8y C    25.5949  -21.4200
            5   C8y C    25.5949  -20.0200
            6   C8x C    24.3824  -19.3200
            7   O2a O    26.8260  -19.3090
            8   C1a C    26.8260  -17.9090
            9   O2a O    24.3824  -23.5198
            10  C1a C    23.1532  -24.2297
            11  O1a O    26.8260  -22.1310
            12  C2b C    21.9576  -19.3200
            13  C2b C    20.7621  -20.0104
            14  C4a C    19.5747  -19.3249
            15  O4a O    19.5747  -17.9249
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     3   9 1
            10    9  10 1
            11    4  11 1
            12    1  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2


entry: C05613
name: --- - Benzylformate
formula: C8H8O2
kcf:
ATOM        10
            1   C8y C    -0.2862    0.1655
            2   C8x C    -0.2862   -0.6586
            3   C8x C    -1.0000    0.5793
            4   C1b C     0.4276    0.5759
            5   C8x C    -1.0000   -1.0724
            6   C8x C    -1.7138    0.1655
            7   O2a O     1.1414    0.1655
            8   C8x C    -1.7138   -0.6586
            9   C4a C     1.8586    0.5759
            10  O4a O     2.5724    0.1621
BOND        10
            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     9  10 2
            10    6   8 2


entry: C05616
name: --- - 3-O-Methylgallate
formula: C8H8O5
kcf:
ATOM        13
            1   C8y C     0.5448   -0.5414
            2   C8x C     0.5448    0.2862
            3   C8y C    -0.1724   -0.9552
            4   O2a O     1.2621   -0.9552
            5   C8y C    -0.1724    0.7034
            6   C8y C    -0.8931   -0.5414
            7   O1a O    -0.1724   -1.7828
            8   C1a C     2.0828   -0.9552
            9   C8x C    -0.8931    0.2862
            10  C6a C    -0.1724    1.5345
            11  O1a O    -1.6103   -0.9552
            12  O6a O     0.5483    1.9448
            13  O6a O    -0.8897    1.9483
BOND        13
            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    6  11 1
            11   10  12 1
            12   10  13 2
            13    6   9 2


entry: C05618
name: --- - 3-Chlorocatechol
formula: C6H5ClO2
kcf:
ATOM        9
            1   C8y C     0.6828    0.3931
            2   C8y C    -0.5448    1.1172
            3   C8y C     0.6828   -1.0241
            4   O1a O     1.9103    1.0793
            5   C8x C    -1.7759    0.3931
            6   O1a O    -0.5448    2.5345
            7   C8x C    -0.5448   -1.7517
            8   X   Cl    1.9103   -1.7172
            9   C8x C    -1.7759   -1.0241
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     5   9 1
            9     7   9 2


entry: C05619
name: --- - 5-Hydroxyferulate
formula: C10H10O5
kcf:
ATOM        15
            1   C8y C    20.5800  -20.3000
            2   C8x C    20.5800  -21.7000
            3   C8y C    21.7924  -22.4000
            4   C8y C    23.0049  -21.7000
            5   C8y C    23.0049  -20.3000
            6   C8x C    21.7924  -19.6000
            7   O2a O    24.2360  -19.5890
            8   C1a C    24.2360  -18.1890
            9   O1a O    24.2360  -22.4110
            10  O1a O    21.7924  -23.7998
            11  C2b C    19.3676  -19.6000
            12  C2b C    18.1721  -20.2904
            13  C6a C    16.9847  -19.6049
            14  O6a O    15.7935  -20.2929
            15  O6a O    16.9845  -18.2002
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     4   9 1
            10    3  10 1
            11    1  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 1
            15   13  15 2


entry: C05620
name: --- - N-Acetyl-D-phenylalanine
formula: C11H13NO3
kcf:
ATOM        15
            1   C1c C     0.4345    0.3034
            2   C1b C    -0.1483    0.8000
            3   N1b N     0.4345   -0.4414
            4   C6a C     1.1448    0.5552
            5   C8y C    -0.7931    0.4172
            6   C5a C     1.0828   -0.8207
            7   O6a O     1.7552    0.1172
            8   O6a O     1.1552    1.2379
            9   C8x C    -0.7931   -0.3345
            10  C8x C    -1.4414    0.8000
            11  C1a C     1.0793   -1.5690
            12  O5a O     1.7310   -0.4448
            13  C8x C    -1.4414   -0.7103
            14  C8x C    -2.1034    0.4172
            15  C8x C    -2.1034   -0.3345
BOND        15
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 2
            12    9  13 2
            13   10  14 1
            14   13  15 1
            15   14  15 2


entry: C05622
name: --- - Malonylapiin
formula: C29H30O17
kcf:
ATOM        46
            1   C8y C     2.1379   -0.7207
            2   C8y C     2.1069   -1.5517
            3   O2x O     2.8724   -0.3345
            4   C8x C     1.4414   -0.2793
            5   C8y C     2.8069   -1.9897
            6   C8y C     1.3828   -1.9379
            7   C8y C     3.5759   -0.7793
            8   C8y C     0.7069   -0.6724
            9   C8x C     3.5414   -1.6069
            10  O5x O     2.7759   -2.8207
            11  C8x C     0.6793   -1.5000
            12  O1a O     1.3552   -2.7655
            13  C8y C     4.3103   -0.3897
            14  O2a O     0.0034   -0.2310
            15  C8x C     4.3379    0.4379
            16  C8x C     5.0138   -0.8310
            17  C1y C    -0.7138    0.1862
            18  C8x C     5.0724    0.8276
            19  C8x C     5.7448   -0.4379
            20  C1y C    -1.4345   -0.2241
            21  O2x O    -0.7103    1.0138
            22  C8y C     5.7724    0.3897
            23  O2a O    -1.4345   -1.0552
            24  C1y C    -2.1483    0.1897
            25  C1y C    -1.4276    1.4345
            26  O1a O     6.5035    0.7724
            27  C1y C    -2.2241   -1.3069
            28  C1y C    -2.1483    1.0207
            29  O1a O    -2.8690   -0.2241
            30  C1b C    -1.4241    2.2621
            31  C1y C    -2.4828   -2.0966
            32  O2x O    -2.9000   -0.8207
            33  O1a O    -2.8655    1.4379
            34  O7a O    -2.1414    2.6793
            35  C1z C    -3.3103   -2.0966
            36  O1a O    -1.9966   -2.7690
            37  C1x C    -3.5690   -1.3069
            38  C7a C    -2.1414    3.5034
            39  C1b C    -3.8000   -2.7690
            40  O1a O    -2.9345   -2.8345
            41  C1b C    -2.8552    3.9172
            42  O7a O    -1.4241    3.9138
            43  O1a O    -4.6241   -2.6828
            44  C6a C    -2.8517    4.7414
            45  O6a O    -2.1379    5.1517
            46  O6a O    -3.5655    5.1552
BOND        50
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14   13  15 2
            15   13  16 1
            16   17  14 1 #Up
            17   15  18 1
            18   16  19 2
            19   17  20 1
            20   17  21 1
            21   18  22 2
            22   20  23 1 #Down
            23   20  24 1
            24   21  25 1
            25   22  26 1
            26   27  23 1 #Up
            27   24  28 1
            28   24  29 1 #Up
            29   25  30 1 #Up
            30   27  31 1
            31   27  32 1
            32   28  33 1 #Down
            33   30  34 1
            34   31  35 1
            35   31  36 1 #Down
            36   32  37 1
            37   34  38 1
            38   35  39 1 #Up
            39   35  40 1 #Down
            40   38  41 1
            41   38  42 2
            42   39  43 1
            43   41  44 1
            44   44  45 1
            45   44  46 2
            46    7   9 2
            47    8  11 2
            48   19  22 1
            49   25  28 1
            50   35  37 1


entry: C05623
formula: C21H20O12
name:
--- 
- Quercetin 3-O-glucoside
- Isoquercitrin
- 2-(3,4-Dihidroxyphenyl)-3-(beta-D-glucofuranosyloxy)-5,7-dihydroxy- 4H-1-benzopyran-4-one
- Isotrifoliin

kcf:
ATOM        33
            1   C1y C     5.0342   -5.5453
            2   O2x O     5.0342   -6.3703
            3   C1y C     5.7504   -6.7828
            4   C1y C     6.4624   -6.3703
            5   C1y C     6.4624   -5.5453
            6   C1y C     5.7504   -5.1328
            7   C1b C     5.7515   -7.6078
            8   O1a O     7.1772   -5.1333
            9   O1a O     5.7515   -4.3078
            10  O1a O     7.1772   -6.7823
            11  O1a O     5.0375   -8.0212
            12  O2a O     4.3199   -5.1324
            13  C8y C     3.6130   -3.8945
            14  C8y C     3.6096   -4.7186
            15  C8y C     4.3268   -3.4842
            16  O2x O     2.8992   -3.4773
            17  C8y C     2.8923   -5.1290
            18  C8x C     4.3303   -2.6600
            19  C8x C     5.0372   -3.9014
            20  C8y C     2.1820   -3.8876
            21  C8y C     2.1786   -4.7117
            22  O5x O     2.8889   -5.9531
            23  C8x C     5.0441   -2.2497
            24  C8y C     5.7544   -3.4911
            25  C8x C     1.4717   -3.4738
            26  C8y C     1.4717   -5.1255
            27  C8y C     5.7579   -2.6669
            28  C8y C     0.7544   -3.8876
            29  C8x C     0.7544   -4.7117
            30  O1a O     1.4717   -5.9497
            31  O1a O     6.4751   -2.2566
            32  O1a O     0.0406   -3.4738
            33  O1a O     6.4672   -3.9066
BOND        36
            1     3   7 1 #Up
            2     2   3 1
            3     5   8 1 #Up
            4     1  12 1 #Up
            5     3   4 1
            6     6   9 1 #Down
            7     4   5 1
            8     4  10 1 #Down
            9     5   6 1
            10    7  11 1
            11    6   1 1
            12   13  14 2
            13   13  15 1
            14   13  16 1
            15   14  17 1
            16   14  12 1
            17   15  18 1
            18   15  19 2
            19   16  20 1
            20   17  21 1
            21   17  22 2
            22   18  23 2
            23   19  24 1
            24   20  25 2
            25   21  26 2
            26   23  27 1
            27   25  28 1
            28   26  29 1
            29   26  30 1
            30   27  31 1
            31   28  32 1
            32   20  21 1
            33   24  27 2
            34   28  29 2
            35    1   2 1
            36   24  33 1


entry: C05625
formula: C27H30O16
comment: Rutin: major constituent of Forsythia fruit
name:
--- 
- Rutin
- 3-[[6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]- 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one
- Quercetin-3-rutinoside
- Rutoside
- Phytomelin

kcf:
ATOM        43
            1   C8y C     0.5458  -18.8792
            2   C8x C     0.5458  -19.7042
            3   C8y C     1.2620  -20.1167
            4   C8x C     1.2620  -18.4667
            5   C8y C     1.9740  -18.8792
            6   C8y C     1.9705  -19.7042
            7   C8y C     2.6832  -20.1197
            8   C8y C     3.3994  -19.7103
            9   C8y C     3.4030  -18.8853
            10  O2x O     2.6903  -18.4697
            11  C8y C     4.1192  -18.4758
            12  C8x C     4.8297  -18.8933
            13  C8y C     5.5459  -18.4839
            14  C8y C     5.5495  -17.6589
            15  C8x C     4.8368  -17.2433
            16  C8x C     4.1205  -17.6528
            17  O1a O     1.2640  -20.9417
            18  O1a O    -0.1684  -18.4663
            19  O5x O     2.6797  -20.9447
            20  O1a O     6.2657  -17.2494
            21  O1a O     6.2586  -18.8994
            22  O2a O     4.1121  -20.1258
            23  C1y C     4.8208  -20.5375
            24  O2x O     4.8186  -21.3571
            25  C1y C     5.5273  -21.7688
            26  C1y C     6.2382  -21.3609
            27  C1y C     6.2404  -20.5413
            28  C1y C     5.5317  -20.1296
            29  O1a O     5.5339  -19.3046
            30  O1a O     6.9560  -20.1307
            31  O1a O     6.9516  -21.7753
            32  C1b C     5.5251  -22.5938
            33  O2a O     4.8096  -23.0044
            34  C1y C     4.0962  -22.5900
            35  O2x O     4.0988  -21.7677
            36  C1y C     3.3855  -21.3533
            37  C1y C     2.6699  -21.7639
            38  C1y C     2.6677  -22.5889
            39  C1y C     3.3811  -23.0033
            40  C1a C     3.3877  -20.5283
            41  O1a O     1.9565  -21.3495
            42  O1a O     1.9521  -22.9995
            43  O1a O     3.3801  -23.8283
BOND        47
            1     9  10 1
            2    13  21 1
            3    10   5 1
            4     8  22 1
            5    23  22 1 #Up
            6     9  11 1
            7     1   2 2
            8     2   3 1
            9     3   6 2
            10    5   4 2
            11   23  24 1
            12   24  25 1
            13   25  26 1
            14   26  27 1
            15   27  28 1
            16   28  23 1
            17    4   1 1
            18   28  29 1 #Down
            19   11  12 2
            20   27  30 1 #Up
            21   12  13 1
            22   26  31 1 #Down
            23   13  14 2
            24   25  32 1 #Up
            25   14  15 1
            26   32  33 1
            27   15  16 2
            28   34  33 1 #Up
            29   16  11 1
            30    5   6 1
            31    3  17 1
            32    6   7 1
            33    1  18 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
            38   38  39 1
            39   39  34 1
            40    7   8 1
            41   36  40 1 #Down
            42    7  19 2
            43   37  41 1 #Up
            44    8   9 2
            45   38  42 1 #Down
            46   14  20 1
            47   39  43 1 #Down


entry: C05627
name: --- - 4-Hydroxystyrene - 4-Vinylphenol
formula: C8H8O
kcf:
ATOM        9
            1   C8y C    21.1400  -20.5800
            2   C8x C    21.1400  -21.9800
            3   C8x C    22.3524  -22.6800
            4   C8y C    23.5649  -21.9800
            5   C8x C    23.5649  -20.5800
            6   C8x C    22.3524  -19.8800
            7   O1a O    24.7960  -22.6910
            8   C2b C    19.9276  -19.8800
            9   C2a C    18.7321  -20.5704
BOND        9
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     1   8 1
            9     8   9 2


entry: C05629
name: --- - Phenylpropanoate - 3-Phenyl-propionic acid - 3-Phenylpropanoic acid
formula: C9H10O2
kcf:
ATOM        11
            1   C8y C    28.1642  -20.9195
            2   C1b C    28.1577  -19.5290
            3   C8x C    26.9594  -21.6180
            4   C8x C    29.3880  -21.6180
            5   C1b C    29.3623  -18.8242
            6   C8x C    26.9594  -23.0277
            7   C8x C    29.3880  -23.0277
            8   C6a C    29.3623  -17.4335
            9   C8x C    28.1642  -23.7390
            10  O6a O    30.5671  -16.7352
            11  O6a O    28.1513  -16.7415
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     6   9 2
            9     8  10 1
            10    8  11 2
            11    7   9 1


entry: C05631
name: --- - Eriodictyol
formula: C15H12O6
kcf:
ATOM        21
            1   C8y C     3.8281   -6.6044
            2   C8y C     3.8281   -7.4328
            3   O2x O     4.5461   -6.1865
            4   C8x C     3.1102   -6.1865
            5   C5x C     4.5461   -7.8466
            6   C8y C     3.1102   -7.8466
            7   C1y C     5.2634   -6.6044
            8   C8y C     2.3922   -6.6044
            9   C1x C     5.2634   -7.4328
            10  O5x O     4.5461   -8.6749
            11  C8x C     2.3922   -7.4328
            12  O1a O     3.1068   -8.6749
            13  C8y C     5.9814   -6.1865
            14  O1a O     1.6742   -6.1865
            15  C8x C     5.9814   -5.3616
            16  C8x C     6.6993   -6.6044
            17  C8x C     6.6993   -4.9478
            18  C8y C     7.4172   -6.1900
            19  C8y C     7.4172   -5.3616
            20  O1a O     8.1352   -4.9478
            21  O1a O     8.1355   -6.6073
BOND        23
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    6  12 1
            12    7  13 1 #Down
            13    8  14 1
            14   13  15 1
            15   13  16 2
            16   15  17 2
            17   16  18 1
            18   17  19 1
            19   19  20 1
            20    7   9 1
            21    8  11 1
            22   18  19 2
            23   18  21 1


entry: C05634
name: --- - 5-Hydroxyindoleacetaldehyde
formula: C10H9NO2
kcf:
ATOM        13
            1   C8y C    -0.7000    0.3724
            2   C8y C    -0.7069   -1.0448
            3   C8y C     1.7517    0.3621
            4   C8x C    -1.9241    1.0793
            5   N4x N     0.5172   -1.7586
            6   C8x C    -1.9241   -1.7552
            7   C8x C     1.7448   -1.0552
            8   C1b C     2.7483    1.3655
            9   C8y C    -3.1517    0.3724
            10  C8x C    -3.1517   -1.0448
            11  C4a C     3.9759    0.6586
            12  O1a O    -4.3793    1.0793
            13  O4a O     5.2000    1.3724
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     6  10 1
            10    8  11 1
            11    9  12 1
            12   11  13 2
            13    5   7 1
            14    9  10 2


entry: C05635
name: --- - 5-Hydroxyindoleacetate
formula: C10H9NO3
kcf:
ATOM        14
            1   C8y C    -0.9862    0.4241
            2   C8y C    -0.9897   -0.9897
            3   C8y C     1.4690    0.4138
            4   C8x C    -2.2103    1.1345
            5   N4x N     0.2310   -1.7035
            6   C8x C    -2.2103   -1.7000
            7   C8x C     1.4621   -1.0000
            8   C1b C     2.4655    1.4207
            9   C8y C    -3.4345    0.4241
            10  C8x C    -3.4345   -0.9897
            11  C6a C     3.6897    0.7138
            12  O1a O    -4.6621    1.1345
            13  O6a O     3.6897   -0.7000
            14  O6a O     4.9172    1.4207
BOND        15
            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    5   7 1
            15    9  10 2


entry: C05636
name: --- - 3-Hydroxykynurenamine
formula: C9H12N2O2
kcf:
ATOM        13
            1   C8y C    -0.4517    0.5103
            2   C8y C    -0.4517   -0.9069
            3   C5a C     0.7690    1.2241
            4   C8x C    -1.6759    1.2172
            5   C8y C    -1.6759   -1.6138
            6   N1a N     0.5448   -1.9069
            7   C1b C     1.9966    0.5138
            8   O5a O     0.7655    2.6414
            9   C8x C    -2.9000    0.5103
            10  C8x C    -2.9000   -0.9069
            11  O1a O    -1.6828   -3.0310
            12  C1b C     3.2207    1.2276
            13  N1a N     4.4448    0.5172
BOND        13
            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    5  11 1
            11    7  12 1
            12   12  13 1
            13    9  10 2


entry: C05637
name: --- - 4,8-Dihydroxyquinoline - Quinoline-4,8-diol
formula: C9H7NO2
kcf:
ATOM        12
            1   C8y C    -0.0034   -0.4138
            2   C8y C     0.0000    0.4138
            3   C8y C     0.7138   -0.8310
            4   C8x C    -0.7138   -0.8276
            5   C8y C    -0.7138    0.8310
            6   N5x N     0.7207    0.8276
            7   C8x C     1.4345   -0.4207
            8   O1a O     0.7103   -1.6552
            9   C8x C    -1.4345   -0.4138
            10  C8x C    -1.4345    0.4138
            11  O1a O    -0.7138    1.6586
            12  C8x C     1.4379    0.4103
BOND        13
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    7  12 1
            13    9  10 1


entry: C05638
name: --- - 5-Hydroxykynurenamine
formula: C9H12N2O2
kcf:
ATOM        13
            1   C8y C    -0.1655    0.0931
            2   C5a C     0.5517    0.5138
            3   C8y C    -0.1655   -0.7345
            4   C8x C    -0.8828    0.5103
            5   C1b C     1.2655    0.0966
            6   O5a O     0.5483    1.3379
            7   C8x C    -0.8828   -1.1448
            8   N1a N     0.5483   -1.1483
            9   C8y C    -1.5931    0.0931
            10  C1b C     1.9828    0.5103
            11  C8x C    -1.5931   -0.7345
            12  O1a O    -2.3103    0.5103
            13  N1a N     2.6931    0.1000
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 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    7  11 1
            11    9  12 1
            12   10  13 1
            13    9  11 2


entry: C05639
name: --- - 4,6-Dihydroxyquinoline - Quinoline-4,6-diol
formula: C9H7NO2
kcf:
ATOM        12
            1   C8y C     0.1172   -0.2069
            2   C8y C     0.1207    0.6207
            3   C8y C     0.8345   -0.6207
            4   C8x C    -0.5966   -0.6207
            5   C8x C    -0.5966    1.0379
            6   N5x N     0.8414    1.0345
            7   C8x C     1.5552   -0.2138
            8   O1a O     0.8310   -1.4483
            9   C8y C    -1.3172   -0.2069
            10  C8x C    -1.3172    0.6207
            11  C8x C     1.5586    0.6172
            12  O1a O    -2.0310   -0.6207
BOND        13
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    6  11 2
            11    9  12 1
            12    7  11 1
            13    9  10 1


entry: C05640
name: --- - Cinnavalininate
formula: C14H8N2O6
kcf:
ATOM        22
            1   C8y C     0.7862   -0.1966
            2   C8y C     0.7793   -1.6069
            3   C8y C     2.0138    0.5034
            4   N5x N    -0.4379    0.5172
            5   O2x O    -0.4483   -2.3138
            6   C8x C     1.9966   -2.3207
            7   C8y C     3.2310   -0.2069
            8   C6a C     2.0069    1.9241
            9   C8y C    -1.6690   -0.1862
            10  C8y C    -1.6724   -1.6000
            11  C8y C     3.2241   -1.6207
            12  N1a N     4.4552    0.5069
            13  O6a O     3.2345    2.6379
            14  O6a O     0.7759    2.6276
            15  C8y C    -2.8931    0.5241
            16  C8x C    -2.8931   -2.3103
            17  O5x O     4.4483   -2.3276
            18  C8x C    -4.1172   -0.1862
            19  C6a C    -2.9000    1.9414
            20  C8x C    -4.1172   -1.6000
            21  O6a O    -1.6793    2.6552
            22  O6a O    -4.1310    2.6414
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 2
            15   10  16 2
            16   11  17 2
            17   15  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 2
            22    7  11 1
            23    9  10 1
            24   18  20 2


entry: C05641
name: --- - 5-(3'-Carboxy-3'-oxopropenyl)-4,6-dihydroxypicolinate
formula: C10H7NO7
kcf:
ATOM        18
            1   C1y C    -0.4034    1.6069
            2   C2y C     0.8276    2.3103
            3   C5x C    -0.4069    0.1897
            4   C2b C    -1.6276    2.3172
            5   C2x C     2.0517    1.5966
            6   O1a O     0.8207    3.7276
            7   N2x N     0.8138   -0.5241
            8   O5x O    -1.6379   -0.5103
            9   C2b C    -2.8517    1.6069
            10  C2y C     2.0448    0.1793
            11  C5a C    -2.8517    0.1897
            12  C6a C     3.0448   -0.8172
            13  C6a C    -1.4759   -2.0621
            14  O5a O    -3.8552   -0.8103
            15  O6a O     2.6793   -2.1793
            16  O6a O     4.4069   -0.4517
            17  O6a O    -2.7414   -4.3793
            18  O6a O     1.1621   -1.9966
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   12  16 2
            16   13  17 1
            17   13  18 2
            18    7  10 2


entry: C05642
name: --- - Formyl-N-acetyl-5-methoxykynurenamine
formula: C13H16N2O4
kcf:
ATOM        19
            1   C8y C    -0.7483    0.0862
            2   C8y C    -0.7483   -0.7448
            3   C8x C    -1.4690    0.4966
            4   C5a C    -0.0379    0.5000
            5   C8x C    -1.4690   -1.1552
            6   N1b N    -0.0345   -1.1586
            7   C8y C    -2.1828    0.0862
            8   C1b C     0.6724    0.0828
            9   O5a O    -0.0379    1.3241
            10  C8x C    -2.1828   -0.7448
            11  C4a C     0.6759   -0.7414
            12  O2a O    -2.9000    0.4966
            13  C1b C     1.3897    0.5034
            14  O4a O     1.3897   -1.1552
            15  C1a C    -3.6172    0.0897
            16  N1b N     2.1103    0.0897
            17  C5a C     2.8276    0.5069
            18  C1a C     3.5414    0.0931
            19  O5a O     2.8241    1.3345
BOND        19
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13   11  14 2
            14   12  15 1
            15   13  16 1
            16   16  17 1
            17   17  18 1
            18   17  19 2
            19    7  10 2


entry: C05643
name: --- - 6-Hydroxymelatonin
formula: C13H16N2O3
kcf:
ATOM        18
            1   C8y C     0.5276    0.1828
            2   C8y C     0.9276    0.9138
            3   C8y C    -0.2897    0.3448
            4   C8x C     0.9586   -0.5103
            5   C8x C     1.7621    0.9276
            6   N4x N     0.3655    1.5207
            7   C8x C    -0.3793    1.1724
            8   C1b C    -0.8897   -0.2069
            9   C8y C     1.7897   -0.4966
            10  C8y C     2.1862    0.2172
            11  C1b C    -1.6828    0.0172
            12  O2a O     2.2207   -1.2069
            13  O1a O     3.0207    0.2276
            14  N1b N    -2.2897   -0.5310
            15  C1a C     1.8103   -1.9414
            16  C5a C    -3.0828   -0.2862
            17  C1a C    -3.2690    0.5069
            18  O5a O    -3.6897   -0.8517
BOND        19
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   14  16 1
            16   16  17 1
            17   16  18 2
            18    6   7 1
            19    9  10 1


entry: C05644
name: --- - 3-Methylindolepyruvate
formula: C12H11NO3
kcf:
ATOM        16
            1   C8y C    -2.2828    0.3759
            2   C8y C     0.1724    0.3655
            3   C8y C    -2.2862   -1.0414
            4   C8x C    -3.5069    1.0828
            5   C1c C     1.5345    0.7345
            6   C8x C     0.1655   -1.0517
            7   N4x N    -1.0621   -1.7552
            8   C8x C    -3.5069   -1.7483
            9   C8x C    -4.7310    0.3759
            10  C5a C     2.7621    0.0241
            11  C1a C     1.5310    2.1517
            12  C8x C    -4.7310   -1.0414
            13  C6a C     3.9862    0.7379
            14  O5a O     2.7586   -1.3931
            15  O6a O     5.2138    0.0345
            16  O6a O     3.9793    2.1552
BOND        17
            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    5  11 1
            11    8  12 1
            12   10  13 1
            13   10  14 2
            14   13  15 1
            15   13  16 2
            16    6   7 1
            17    9  12 2


entry: C05645
name: --- - 4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoate
formula: C10H9NO5
kcf:
ATOM        16
            1   C8y C    -1.2862    0.3103
            2   C8y C    -1.2862   -1.1035
            3   C5a C    -0.0655    1.0241
            4   C8x C    -2.5103    1.0207
            5   C8y C    -2.5103   -1.8138
            6   N1a N    -0.2724   -1.8966
            7   C1b C     1.1621    0.3172
            8   O5a O    -0.0690    2.4414
            9   C8x C    -3.7345    0.3103
            10  C8x C    -3.7345   -1.1035
            11  O1a O    -2.5172   -3.2310
            12  C5a C     2.3862    1.0276
            13  C6a C     3.6103    0.3207
            14  O5a O     2.3828    2.4448
            15  O6a O     3.6103   -1.0931
            16  O6a O     4.8379    1.0276
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    7  12 1
            12   12  13 1
            13   12  14 2
            14   13  15 1
            15   13  16 2
            16    9  10 2


entry: C05646
name: --- - 5-Hydroxyindolepyruvate
formula: C11H9NO4
kcf:
ATOM        16
            1   C8y C    -1.5483    0.2207
            2   C8y C    -1.5552   -1.1966
            3   C8y C     0.9034    0.2103
            4   C8x C    -2.7724    0.9276
            5   N4x N    -0.3310   -1.9103
            6   C8x C    -2.7724   -1.9035
            7   C8x C     0.9000   -1.2069
            8   C1b C     1.9035    1.2172
            9   C8y C    -3.9966    0.2207
            10  C8x C    -3.9966   -1.1966
            11  C5a C     2.9035    0.2172
            12  O1a O    -5.2276    0.9276
            13  C6a C     3.9034    1.2207
            14  O5a O     2.8966   -1.2000
            15  O6a O     5.2690    0.8552
            16  O6a O     3.5310    2.5897
BOND        17
            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   13  16 2
            16    5   7 1
            17    9  10 2


entry: C05647
name: --- - Formyl-5-hydroxykynurenamine
formula: C10H12N2O3
kcf:
ATOM        15
            1   C8y C    -0.6517    0.3759
            2   C8y C    -0.6517   -1.0414
            3   C8x C    -1.8759    1.0828
            4   C5a C     0.5690    1.0862
            5   C8x C    -1.8759   -1.7483
            6   N1b N     0.5690   -1.7483
            7   C8y C    -3.1000    0.3759
            8   C1b C     1.7966    0.3793
            9   O5a O     0.5655    2.5035
            10  C8x C    -3.1000   -1.0414
            11  C4a C     1.7966   -1.0379
            12  O1a O    -4.3310    1.0828
            13  C1b C     3.0207    1.0931
            14  O4a O     3.0207   -1.7448
            15  N1a N     4.2448    0.3828
BOND        15
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13   11  14 2
            14   13  15 1
            15    7  10 2


entry: C05648
name: --- - 5-Hydroxy-N-formylkynurenine
formula: C11H12N2O5
kcf:
ATOM        18
            1   C8y C    -1.1552   -0.1207
            2   C8y C    -1.1552   -1.5379
            3   C5a C     0.0690    0.5897
            4   C8x C    -2.3793    0.5862
            5   C8x C    -2.3793   -2.2448
            6   N1b N     0.0690   -2.2448
            7   C1b C     1.2931   -0.1172
            8   O5a O     0.0655    2.0069
            9   C8y C    -3.6034   -0.1207
            10  C8x C    -3.6034   -1.5379
            11  C4a C     1.2931   -1.5345
            12  C1c C     2.5172    0.5966
            13  O1a O    -4.8310    0.5862
            14  O4a O     2.5172   -2.2414
            15  C6a C     2.5138    2.0103
            16  N1a N     3.7414   -0.1138
            17  O6a O     3.7379    2.7241
            18  O6a O     1.2828    2.7172
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    9  13 1
            13   11  14 2
            14   12  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 2
            18    9  10 2


entry: C05649
name: --- - Dihydropteridine - 6,7-Dihydropteridine
formula: C6H6N4
comment: generic compound
kcf:
ATOM        10
            1   C2y C     5.1014  -12.5152
            2   C2y C     5.1083  -11.6855
            3   C2x C     5.8172  -12.9255
            4   N2x N     4.3926  -12.9263
            5   N2x N     5.8268  -11.2737
            6   N2x N     4.3926  -11.2710
            7   N2x N     6.5358  -12.5172
            8   C1x C     3.6767  -12.5152
            9   C2x C     6.5427  -11.6917
            10  C1x C     3.6767  -11.6855
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     6  10 1
            10    7   9 1
            11    8  10 1


entry: C05650
name: --- - Tetrahydropteridine - 5,6,7,8-Tetrahydropteridine
formula: C6H8N4
kcf:
ATOM        10
            1   C8y C     4.9806  -12.7736
            2   C8y C     4.9875  -11.9439
            3   C8x C     5.6964  -13.1880
            4   N1x N     4.2717  -13.1846
            5   N5x N     5.7060  -11.5362
            6   N1x N     4.2717  -11.5293
            7   N5x N     6.4150  -12.7797
            8   C1x C     3.5559  -12.7736
            9   C8x C     6.4219  -11.9500
            10  C1x C     3.5559  -11.9439
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     6  10 1
            10    7   9 1
            11    8  10 1


entry: C05651
name: --- - 5-Hydroxykynurenine
formula: C10H12N2O4
kcf:
ATOM        16
            1   C8y C    -1.1483    0.0414
            2   C5a C     0.0759    0.7552
            3   C8y C    -1.1483   -1.3759
            4   C8x C    -2.3724    0.7483
            5   C1b C     1.3000    0.0448
            6   O5a O     0.0724    2.1690
            7   C8x C    -2.3724   -2.0828
            8   N1a N     0.0759   -2.0828
            9   C8y C    -3.5966    0.0414
            10  C1c C     2.5241    0.7586
            11  C8x C    -3.5966   -1.3759
            12  O1a O    -4.8241    0.7483
            13  C6a C     3.7483    0.0483
            14  N1a N     2.5345    2.1690
            15  O6a O     3.7483   -1.3655
            16  O6a O     4.9759    0.7586
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    7  11 1
            11    9  12 1
            12   10  13 1
            13   10  14 1
            14   13  15 1
            15   13  16 2
            16    9  11 2


entry: C05652
name: --- - 4-(2-Amino-5-hydroxyphenyl)-2,4-dioxobutanoate
formula: C10H9NO5
kcf:
ATOM        16
            1   C8y C    -1.1448    0.0414
            2   C5a C     0.0759    0.7517
            3   C8y C    -1.1448   -1.3759
            4   C8x C    -2.3690    0.7483
            5   C1b C     1.3000    0.0448
            6   O5a O     0.0724    2.1690
            7   C8x C    -2.3690   -2.0828
            8   N1a N     0.0759   -2.0828
            9   C8y C    -3.5966    0.0414
            10  C5a C     2.5241    0.7586
            11  C8x C    -3.5966   -1.3759
            12  O1a O    -4.8241    0.7483
            13  C6a C     3.7517    0.0483
            14  O5a O     2.5207    2.1759
            15  O6a O     3.7483   -1.3655
            16  O6a O     4.9759    0.7552
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    7  11 1
            11    9  12 1
            12   10  13 1
            13   10  14 2
            14   13  15 1
            15   13  16 2
            16    9  11 2


entry: C05653
name: --- - Formylanthranilate - N-Formylanthranilate - 2-(Formylamino)-benzoic acid
formula: C8H7NO3
kcf:
ATOM        12
            1   C8y C    -0.4069    0.5897
            2   C8y C    -0.4069   -0.8276
            3   C8x C    -1.6310    1.2966
            4   C6a C     0.8138    1.3000
            5   C8x C    -1.6310   -1.5379
            6   N1b N     0.8138   -1.5379
            7   C8x C    -2.8552    0.5897
            8   O6a O     2.0414    0.6000
            9   O6a O     0.8069    2.7138
            10  C8x C    -2.8552   -0.8276
            11  C4a C     2.0414   -0.8241
            12  O4a O     3.2655   -1.5310
BOND        12
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11   11  12 2
            12    7  10 2


entry: C05654
name: --- - 5-(2'-Formylethyl)-4,6-dihydroxypicolinate - 5-(beta-Formylethyl)-4,6-dihydroxypicolinate
formula: C9H9NO5
kcf:
ATOM        15
            1   C1y C    -0.6414    0.9207
            2   C2y C     0.5828    1.6310
            3   C5x C    -0.6414   -0.4966
            4   C1b C    -1.8655    1.6310
            5   C2x C     1.8103    0.9207
            6   O1a O     0.5759    3.0448
            7   N2x N     0.5828   -1.2034
            8   O5x O    -1.8655   -1.2034
            9   C1b C    -3.0931    0.9207
            10  C2y C     1.8103   -0.4966
            11  C4a C    -3.1000   -0.4966
            12  C6a C     3.0310   -1.2034
            13  O4a O    -4.4690   -0.8586
            14  O6a O     3.0276   -2.6138
            15  O6a O     4.2552   -0.5000
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 2
            13   12  14 1
            14   12  15 2
            15    7  10 2


entry: C05655
name: --- - 5-(2'-Carboxyethyl)-4,6-dihydroxypicolinate - 5-(beta-Carboxyethyl)-4,6-dihydroxypicolinate
formula: C9H9NO6
kcf:
ATOM        16
            1   C1y C    -0.3759    0.9552
            2   C2y C     0.8483    1.6655
            3   C5x C    -0.3759   -0.4621
            4   C1b C    -1.6000    1.6655
            5   C2x C     2.0759    0.9552
            6   O1a O     0.8414    3.0793
            7   N2x N     0.8483   -1.1690
            8   O5x O    -1.6000   -1.1690
            9   C1b C    -2.8276    0.9552
            10  C2y C     2.0759   -0.4621
            11  C6a C    -3.4621   -0.2103
            12  C6a C     3.2966   -1.1690
            13  O6a O    -4.7897   -0.2448
            14  O6a O    -2.7690   -1.3414
            15  O6a O     3.2931   -2.5793
            16  O6a O     4.5207   -0.4655
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   12  16 2
            16    7  10 2


entry: C05656
formula: C10H9NO7
name:
--- 
- 5-(3'-Carboxy-3'-oxopropyl)-4,6-dihydroxypicolinate
- 5-(gamma-Carboxy-gamma-oxopropyl)-4,6-dihydroxypicolinate

kcf:
ATOM        18
            1   C1y C     0.0517    1.2517
            2   C2y C     1.2759    1.9586
            3   C5x C     0.0517   -0.1655
            4   C1b C    -1.1759    1.9586
            5   C2x C     2.5000    1.2517
            6   O1a O     1.2690    3.3759
            7   N2x N     1.2759   -0.8759
            8   O5x O    -1.1759   -0.8759
            9   C1b C    -2.4035    1.2517
            10  C2y C     2.5000   -0.1655
            11  C5a C    -3.1207   -0.2069
            12  C6a C     3.7207   -0.8759
            13  C6a C    -2.9517   -1.3345
            14  O5a O    -4.4517    0.4552
            15  O6a O     3.7172   -2.2862
            16  O6a O     4.9448   -0.1690
            17  O6a O    -4.1586   -2.1310
            18  O6a O    -1.8690   -2.4241
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   12  16 2
            16   13  17 1
            17   13  18 2
            18    7  10 2


entry: C05657
name: --- - 6-Hydroxyindolelactate
formula: C11H11NO4
kcf:
ATOM        16
            1   C8y C    -1.8103    0.6172
            2   C8y C     0.6448    0.6069
            3   C8y C    -1.8138   -0.8000
            4   C8x C    -3.0345    1.3241
            5   C8x C     0.6379   -0.8103
            6   C1b C     2.0069    0.9759
            7   N4x N    -0.5931   -1.5138
            8   C8x C    -3.0345   -1.5069
            9   C8x C    -4.2586    0.6172
            10  C1c C     3.2345    0.2655
            11  C8y C    -4.2586   -0.8000
            12  C6a C     4.4586    0.9793
            13  O1a O     3.2276   -1.1517
            14  O1a O    -5.5517   -1.4724
            15  O6a O     5.6862    0.2759
            16  O6a O     4.4517    2.3966
BOND        17
            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 1
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   12  16 2
            16    5   7 1
            17    9  11 2


entry: C05658
name: --- - Indoxyl
formula: C8H7NO
kcf:
ATOM        10
            1   C8y C    -0.2207    0.6828
            2   C8y C    -0.2276   -0.7345
            3   C8y C     2.2310    0.6724
            4   C8x C    -1.4448    1.3897
            5   C8x C    -1.4448   -1.4414
            6   N4x N     0.9966   -1.4483
            7   C8x C     2.2276   -0.7448
            8   O1a O     3.2276    1.6793
            9   C8x C    -2.6724    0.6828
            10  C8x C    -2.6724   -0.7345
BOND        11
            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     3   8 1
            8     4   9 1
            9     5  10 1
            10    6   7 1
            11    9  10 2


entry: C05659
name: --- - 5-Methoxytryptamine
formula: C11H14N2O
kcf:
ATOM        14
            1   C8y C    -0.3793    0.3655
            2   C8y C    -0.3862   -1.0517
            3   C8y C     2.0724    0.3552
            4   C8x C    -1.6069    1.0724
            5   N4x N     0.8379   -1.7655
            6   C8x C    -1.6069   -1.7621
            7   C8x C     2.0655   -1.0621
            8   C1b C     3.2966    1.0690
            9   C8y C    -2.8310    0.3655
            10  C8x C    -2.8310   -1.0517
            11  C1b C     4.5207    0.3621
            12  O2a O    -3.8345    1.3690
            13  N1a N     5.7448    1.0724
            14  C1a C    -5.0621    0.6655
BOND        15
            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   12  14 1
            14    5   7 1
            15    9  10 2


entry: C05660
name: --- - 5-Methoxyindoleacetate
formula: C11H11NO3
kcf:
ATOM        15
            1   C8y C    -0.6828    0.4345
            2   C8y C    -0.6897   -0.9828
            3   C8y C     1.7724    0.4241
            4   C8x C    -1.9069    1.1448
            5   N4x N     0.5345   -1.6965
            6   C8x C    -1.9069   -1.6897
            7   C8x C     1.7655   -0.9931
            8   C1b C     2.9931    1.1379
            9   C8y C    -3.1310    0.4345
            10  C8x C    -3.1310   -0.9828
            11  C6a C     4.2172    0.4310
            12  O2a O    -4.1345    1.4379
            13  O6a O     4.2172   -0.9828
            14  O6a O     5.4448    1.1379
            15  C1a C    -5.3655    0.7345
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     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   12  15 1
            15    5   7 1
            16    9  10 2


entry: C05662
formula: C7H10O7
name:
--- 
- Homoisocitrate
- 3-Carboxy-2-hydroxyadipate
- 1-Hydroxybutane-1,2,4-tricarboxylate
- (-)-1-Hydroxy-1,2,4-butanetricarboxylate
- (1R,2S)-1-Hydroxybutane-1,2,4-tricarboxylate

kcf:
ATOM        14
            1   C1c C     8.3275   -7.8589
            2   C1b C     7.6125   -7.4414
            3   C1c C     9.0466   -7.4414
            4   C6a C     8.3275   -8.6863
            5   C1b C     6.8900   -7.8589
            6   C6a C     9.7650   -7.8589
            7   O6a O     7.6091   -9.0962
            8   O6a O     9.0500   -9.0962
            9   C6a C     6.1750   -7.4414
            10  O6a O     9.7863   -8.6581
            11  O6a O    10.4841   -7.4379
            12  O6a O     6.1785   -6.6105
            13  O6a O     5.4559   -7.8589
            14  O1a O     9.0457   -6.6129
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 1
            10    6  11 2
            11    9  12 1
            12    9  13 2
            13    3  14 1 #Up


entry: C05663
name: --- - 6-Hydroxykynurenate
formula: C10H7NO4
kcf:
ATOM        15
            1   C8y C    -0.6586   -0.6586
            2   C8y C    -0.6517    0.7586
            3   N5x N     0.5655   -1.3724
            4   C8x C    -1.8759   -1.3655
            5   C8y C     0.5793    1.4621
            6   C8x C    -1.8759    1.4690
            7   C8y C     1.7966   -0.6690
            8   C8x C    -3.1000   -0.6586
            9   C8x C     1.8035    0.7483
            10  O1a O     0.5690    2.8793
            11  C8y C    -3.1000    0.7586
            12  C6a C     3.0207   -1.3724
            13  O1a O    -4.3310    1.4690
            14  O6a O     3.0207   -2.7862
            15  O6a O     4.2448   -0.6655
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 2
            15    7   9 1
            16    8  11 2


entry: C05665
name: --- - beta-Aminopropion aldehyde
formula: C3H7NO
kcf:
ATOM        5
            1   C1b C    -0.3966    0.0862
            2   C1b C     0.3069   -1.1379
            3   C4a C     0.6034    1.0931
            4   N1a N    -0.4034   -2.3621
            5   O4a O    -0.1103    2.3207
BOND        4
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 2


entry: C05668
formula: C24H40N7O18P3S
name:
--- 
- 3-Hydroxypropionyl-CoA
- 3-Hydroxypropionyl coenzyme A
- 3-Hydroxypropanoyl-CoA
- 3-Hydroxypropanoyl coenzymeA

kcf:
ATOM        53
            1   N4y N    23.4415  -15.8636
            2   C1y C    22.9110  -18.0913
            3   C8y C    21.2020  -15.8636
            4   C8x C    23.4474  -14.5730
            5   O2x O    21.8505  -17.3250
            6   C1y C    22.5222  -19.2994
            7   C8y C    21.2020  -14.5730
            8   N5x N    20.0765  -16.5235
            9   N5x N    22.3278  -13.9188
            10  C1y C    20.8072  -18.0735
            11  C1y C    21.2138  -19.2994
            12  O1a O    23.2061  -20.1898
            13  C8y C    20.0765  -13.9306
            14  C8x C    18.9684  -15.8636
            15  C1b C    19.6109  -17.6962
            16  O2b O    20.5598  -20.2187
            17  N5x N    18.9684  -14.5730
            18  N1a N    20.0765  -12.7164
            19  O2b O    17.9251  -18.5978
            20  P1b P    19.1983  -20.2069
            21  P1b P    15.8099  -18.5509
            22  O1c O    19.1522  -18.9166
            23  O1c O    18.0136  -20.1661
            24  O3b O    19.1869  -21.4975
            25  O2c O    15.8099  -21.3322
            26  O1c O    15.8217  -17.1839
            27  O3b O    14.5955  -18.5978
            28  P1b P    15.8156  -24.0192
            29  O2b O    17.1536  -23.9898
            30  O1c O    15.7984  -25.5337
            31  O3b O    14.5310  -23.9956
            32  C1b C    18.2555  -23.3531
            33  C1d C    19.3692  -23.9898
            34  C1c C    20.4772  -23.3531
            35  C1a C    19.4217  -25.1329
            36  C1a C    19.4099  -22.7401
            37  C5a C    21.5910  -23.9898
            38  O1a O    20.4772  -22.2797
            39  N1b N    22.6989  -23.3531
            40  O5a O    21.5910  -25.2041
            41  C1b C    23.8069  -23.9898
            42  C1b C    24.9207  -23.3531
            43  C5a C    26.0286  -23.9898
            44  N1b N    27.1367  -23.3531
            45  O5a O    26.0286  -25.2744
            46  C1b C    28.2504  -23.9898
            47  C1b C    29.3584  -23.3474
            48  S2a S    30.4661  -23.9898
            49  C5a C    31.6716  -23.3178
            50  C1b C    32.8844  -24.0180
            51  C1b C    34.0971  -23.3178
            52  O5a O    31.6822  -21.9179
            53  O1a O    35.3009  -24.0127
BOND        55
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48    7   9 1
            49   10  11 1
            50   14  17 1
            51   48  49 1
            52   49  50 1
            53   50  51 1
            54   49  52 2
            55   51  53 1


entry: C05669
name: --- - beta-Nitropropanoate - beta-Nitropropanoic acid - beta-Nitropropionic acid
formula: C3H5NO4
kcf:
ATOM        8
            1   C6a C     0.5414    2.2241
            2   C1b C    -0.6621    1.0207
            3   O6a O     2.1828    1.7897
            4   O6a O     0.0966    3.8690
            5   C1b C     0.1897   -0.4552
            6   N2b N    -0.6655   -1.9241
            7   O3a O     0.1862   -3.4000
            8   O3a O    -1.8690   -3.1276
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     6   7 2
            7     6   8 2


entry: C05670
name: --- - beta-Aminopropionitrile - 3-Aminopropiononitrile
formula: C3H6N2
kcf:
ATOM        5
            1   C1b C    -0.4793    0.1069
            2   C1b C     0.3690   -1.3690
            3   C3b C     0.7241    1.3103
            4   N1a N    -0.4828   -2.8379
            5   N3a N    -0.1310    2.7862
BOND        4
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 3


entry: C05672
name: --- - 2-Amino-3-phosphonopropanoate - Phosphonoalanine
formula: C3H8NO5P
kcf:
ATOM        10
            1   P1b P     2.0621    2.0035
            2   C1b C    -0.5379    2.0414
            3   O1c O     3.7621    2.0035
            4   O1c O     2.0586    0.3034
            5   O3b O     2.0586    3.7034
            6   C1c C    -2.3793    0.2034
            7   C6a C    -2.3828   -2.3966
            8   N1a N     0.1345   -0.4690
            9   O6a O    -4.6379   -3.6931
            10  O6a O    -0.1345   -3.7000
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 2


entry: C05673
name: --- - CMP-2-aminoethylphosphonate - CMPciliatine
formula: C11H20N4O10P2
kcf:
ATOM        27
            1   C1y C     1.7276    0.0828
            2   N4y N     2.5172    0.3345
            3   O2x O     1.0552    0.5897
            4   C1y C     1.4793   -0.6828
            5   C8y C     3.1172   -0.2310
            6   C8x C     2.7034    1.1310
            7   C1y C     0.3828    0.0966
            8   C1y C     0.6448   -0.6828
            9   O1a O     1.7345   -1.4828
            10  N5x N     3.9069    0.0069
            11  O5x O     2.9310   -1.0379
            12  C8x C     3.4931    1.3724
            13  C1b C    -0.4034    0.3483
            14  O1a O     0.3862   -1.4897
            15  C8y C     4.0897    0.8069
            16  O2b O    -1.0655   -0.1483
            17  N1a N     4.8862    1.0414
            18  P1b P    -1.8828   -0.1483
            19  O2c O    -2.7034   -0.1483
            20  O1c O    -1.8862   -0.9690
            21  O3b O    -1.8862    0.6690
            22  P1b P    -3.5172   -0.1483
            23  C1b C    -4.3379   -0.1483
            24  O1c O    -3.5241   -0.9690
            25  O3b O    -3.5241    0.6690
            26  C1b C    -4.7517    0.5655
            27  N1a N    -5.5759    0.5655
BOND        28
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 2
            15   13  16 1
            16   15  17 1
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   23  26 1
            26   26  27 1
            27    7   8 1
            28   12  15 1


entry: C05674
name: --- - CMP-N-trimethyl-2-aminoethylphosphonate - CMP-2-trimethylaminoethylphosphonate
formula: C14H27N4O10P2
kcf:
ATOM        30
            1   C1y C     2.6000   -0.6483
            2   N4y N     3.0241    0.6310
            3   O2x O     1.9414   -0.1759
            4   C1y C     2.3448   -1.4276
            5   C8y C     2.3103    1.0379
            6   C8x C     3.7310    1.0414
            7   C1y C     1.2828   -0.6483
            8   C1y C     1.5345   -1.4276
            9   O1a O     2.9207   -2.0035
            10  N5x N     2.3138    1.8483
            11  O5x O     1.5276    0.8310
            12  C8x C     3.7276    1.8517
            13  C1b C     0.7069   -0.0759
            14  O1a O     0.9517   -2.0035
            15  C8y C     3.0207    2.2552
            16  O2b O    -0.0310   -0.2276
            17  N1a N     3.0172    3.0759
            18  P1b P    -0.8207   -0.2276
            19  O2c O    -1.6069   -0.2310
            20  O1c O    -0.8207   -1.0483
            21  O3b O    -0.8207    0.5828
            22  P1b P    -2.4207   -0.2276
            23  C1b C    -3.2276   -0.2276
            24  O1c O    -2.4207   -1.0414
            25  O3b O    -2.4207    0.5897
            26  C1b C    -3.9276    0.1793
            27  N1d N    -4.5034   -0.3931 #+
            28  C1a C    -3.9310   -0.9690
            29  C1a C    -4.9103   -1.1000
            30  C1a C    -5.0862    0.1828
BOND        31
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 2
            15   13  16 1
            16   15  17 1
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   23  26 1
            26   26  27 1
            27   27  28 1
            28   27  29 1
            29   27  30 1
            30    7   8 1
            31   12  15 1


entry: C05675
name: --- - Diacylglyceryl-2-aminoethylphosphonate
formula: C7H12NO7PR2
kcf:
ATOM        18
            1   C1c C    -0.9586    0.5103
            2   C1b C    -0.9586   -0.3621
            3   C1b C    -0.2034    0.9483
            4   O7a O    -1.7172    0.9483
            5   O2b O    -0.2034   -0.8000
            6   O7a O     0.5517    0.5103
            7   C7a C    -2.4724    0.5103
            8   P1b P     0.5448   -0.8000
            9   C7a C     1.3103    0.9483
            10  O7a O    -2.4724   -0.3621
            11  R   R    -3.2310    0.9483
            12  C1b C     1.2897   -0.8103
            13  O1c O     0.5448   -1.5483
            14  O3b O     0.5448   -0.0483
            15  O7a O     1.3103    1.8207
            16  R   R     2.0655    0.5103
            17  C1b C     1.6552   -1.4552
            18  N1a N     2.4035   -1.4690
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     7  10 2
            10    7  11 1
            11    8  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 2
            15    9  16 1
            16   12  17 1
            17   17  18 1


entry: C05676
formula: C10H19NO7PR2
name:
--- 
- Diacylglyceryl-N-trimethyl-2-aminoethylphosphonate
- Diacylglyceryl-2-trimethylaminoethylphosphonate

kcf:
ATOM        21
            1   P1b P     0.1172   -0.4897
            2   C1b C     0.8241   -0.4966
            3   O2b O    -0.5897   -0.4897
            4   O1c O     0.1172   -1.1931
            5   O3b O     0.1172    0.2241
            6   C1b C     1.1690   -1.1103
            7   C1b C    -1.3035   -0.0759
            8   N1d N     1.8724   -1.1207 #+
            9   C1c C    -1.3035    0.7483
            10  C1a C     2.6276   -1.8586
            11  C1a C     2.9172   -0.7759
            12  C1a C     1.5862   -2.1483
            13  O7a O    -2.0172    1.1621
            14  C1b C    -0.5897    1.1621
            15  C7a C    -2.7310    0.7483
            16  O7a O     0.1276    0.7483
            17  O7a O    -2.7310   -0.0759
            18  R   R    -3.4448    1.1621
            19  C7a C     0.8414    1.1621
            20  O7a O     0.8414    1.9862
            21  R   R     1.5552    0.7483
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     3   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1
            11    8  12 1
            12    9  13 1
            13    9  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 2
            17   15  18 1
            18   16  19 1
            19   19  20 2
            20   19  21 1


entry: C05678
name: --- - 1-Hydroxy-2-aminoethylphosphonate
formula: C2H8NO4P
kcf:
ATOM        8
            1   P1b P     0.0828    0.5138
            2   C1c C     0.0828   -0.2345
            3   O1c O    -0.6690    0.5138
            4   O1c O     0.8310    0.5138
            5   O3b O     0.0828    1.2655
            6   C1b C    -0.5690   -0.6103
            7   O1a O     0.7276   -0.6069
            8   N1a N    -0.5690   -1.3586
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     2   7 1
            7     6   8 1


entry: C05679
name: --- - N-Monomethyl-2-aminoethylphosphonate - 2-Methylaminoethylphosphonate
formula: C3H10NO3P
kcf:
ATOM        8
            1   C1b C     0.1448   -0.0310
            2   P1b P     0.1448    0.7172
            3   C1b C    -0.5034   -0.4069
            4   O1c O    -0.6034    0.7172
            5   O1c O     0.8966    0.7172
            6   O3b O     0.1448    1.4690
            7   N1b N    -0.5034   -1.1586
            8   C1a C     0.2793   -2.0241
BOND        7
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 1


entry: C05680
name: --- - N-Dimethyl-2-aminoethylphosphonate - 2-Dimethylaminoethylphosphonate
formula: C4H12NO3P
kcf:
ATOM        9
            1   P1b P     0.3000    0.9483
            2   C1b C     0.3000    0.1966
            3   O1c O    -0.4483    0.9483
            4   O1c O     1.0517    0.9483
            5   O3b O     0.3000    1.6965
            6   C1b C    -0.3483   -0.1793
            7   N1c N    -0.3483   -0.9276
            8   C1a C     0.4345   -1.7931
            9   C1a C    -1.2379   -1.8345
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1


entry: C05681
name: --- - Ceramide 2-aminoethylphosphonate - Ceramide ciliatine
formula: C21H42N2O5PR
kcf:
ATOM        30
            1   C1c C     1.8517    0.0483
            2   C1b C     2.3931   -0.2655
            3   C1c C     1.3103   -0.2690
            4   N1b N     1.8483    0.6690
            5   O2b O     2.9345    0.0517
            6   C2b C     0.7759    0.0448
            7   O1a O     1.3069   -0.8931
            8   C5a C     2.3862    0.9828
            9   P1b P     3.6724    0.0552
            10  C2b C     0.2345   -0.2724
            11  O5a O     2.9000    0.7241
            12  R   R     2.3828    1.6103
            13  C1b C     4.4000    0.0552
            14  O1c O     3.6690   -0.6862
            15  O3b O     3.6690    0.8000
            16  C1b C    -0.3069    0.0345
            17  C1b C     4.7655   -0.5793
            18  C1b C    -0.8448   -0.2793
            19  N1a N     5.4966   -0.5793
            20  C1b C    -1.3828    0.0345
            21  C1b C    -1.9207   -0.2793
            22  C1b C    -2.4621    0.0310
            23  C1b C    -2.9966   -0.2828
            24  C1b C    -3.5379    0.0310
            25  C1b C    -4.0793   -0.2828
            26  C1b C    -4.6172    0.0241
            27  C1b C    -5.1552   -0.2897
            28  C1b C    -5.6931    0.0241
            29  C1b C    -6.2345   -0.2897
            30  C1a C    -6.7793    0.0241
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     6  10 2
            10    8  11 2
            11    8  12 1
            12    9  13 1
            13    9  14 1
            14    9  15 2
            15   10  16 1
            16   13  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1


entry: C05682
name: --- - Phosphonoacetate - Phosphonoacetic acid
formula: C2H5O5P
kcf:
ATOM        8
            1   P1b P     0.3241    0.4690
            2   C1b C     0.3241   -0.2793
            3   O1c O    -0.4241    0.4690
            4   O1c O     1.0759    0.4690
            5   O3b O     0.3241    1.2207
            6   C6a C    -0.3241   -0.6552
            7   O6a O    -0.9724   -0.2828
            8   O6a O    -0.3241   -1.4103
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     6   8 2


entry: C05683
name: --- - 2-Aminoethylphosphocholate
formula: C26H46NO7P
kcf:
ATOM        35
            1   C1y C    -1.3828   -1.0621
            2   C1y C    -0.6690   -0.6552
            3   C1y C    -2.1034   -0.6483
            4   C1y C    -1.3759   -1.8862
            5   C1z C    -0.6759    0.1690
            6   C1x C     0.1207   -0.9138
            7   C1z C    -2.8207   -1.0586
            8   C1x C    -2.1138    0.1759
            9   C1x C    -2.0862   -2.2931
            10  O1a O    -0.6517   -2.3000
            11  C1y C     0.0931    0.4241
            12  C1y C    -1.4000    0.5828
            13  C1a C    -0.7069    1.0552
            14  C1x C     0.5966   -0.2483
            15  C1y C    -2.8103   -1.8793
            16  C1x C    -3.5448   -0.6448
            17  C1a C    -2.8276   -0.2345
            18  C1c C     0.4483    1.2103
            19  O1a O    -1.4103    1.4034
            20  C1x C    -3.5241   -2.2862
            21  C1x C    -4.2586   -1.0517
            22  C1b C     1.1414    1.3828
            23  C1a C    -0.2690    1.9276
            24  C1y C    -4.2483   -1.8724
            25  C1b C     1.8655    0.9759
            26  O1a O    -5.0724   -2.3793
            27  C5a C     2.5724    1.3724
            28  N1b N     3.2793    0.9483
            29  O5a O     2.5862    2.2034
            30  C1b C     4.0000    1.3517
            31  C1b C     4.7103    0.9276
            32  P1b P     5.4310    1.3276
            33  O1c O     6.2552    1.3276
            34  O1c O     5.4241    0.5034
            35  O3b O     5.4241    2.1552
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    5  13 1 #Up
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16    7  17 1 #Up
            17   11  18 1
            18   12  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   18  23 1 #Down
            23   20  24 1
            24   22  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   27  28 1
            28   27  29 2
            29   28  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   32  34 1
            34   32  35 2
            35    8  12 1
            36    9  15 1
            37   11  14 1
            38   21  24 1


entry: C05684
name: --- - Selenite
formula: SeO3
kcf:
ATOM        4
            1   Z   Se    2.6375   -5.7167
            2   O0  O     2.6333   -4.8917
            3   O0  O     1.8125   -5.7167 #-
            4   O0  O     2.6333   -6.5417 #-
BOND        3
            1     1   3 1
            2     1   2 2
            3     1   4 1


entry: C05686
name: --- - Adenylylselenate - Adenosine-5'-phosphoselenate
formula: C10H14N5O10PSe
kcf:
ATOM        27
            1   N4y N     8.7674   -5.6449
            2   C8y C     9.3915   -6.0794
            3   C1y C     8.0087   -5.8898
            4   C8x C     9.0501   -4.8208
            5   C8y C    10.1191   -5.5449
            6   N5x N     9.4742   -6.9174
            7   O2x O     7.3363   -5.3863
            8   C1y C     7.7536   -6.6277
            9   N5x N     9.9053   -4.8242
            10  C8y C    10.8605   -5.8691
            11  C8x C    10.2536   -7.2656
            12  C1y C     6.6811   -5.8553
            13  C1y C     6.9363   -6.6277
            14  O1a O     8.2294   -7.3001
            15  N5x N    10.9570   -6.7449
            16  N1a N    11.5156   -5.3829
            17  C1b C     5.9018   -5.6036
            18  O1a O     6.6742   -7.4070
            19  O2b O     5.2915   -6.1553
            20  P1b P     4.4639   -6.1553
            21  O2b O     3.6398   -6.1553
            22  O1c O     4.4605   -6.9794
            23  O3b O     4.4605   -5.3311
            24  Z   Se    2.8156   -6.1518
            25  O1a O     1.9915   -6.1518
            26  O0  O     2.8122   -6.9760
            27  O0  O     2.8122   -5.3242
BOND        29
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 1
            25   24  26 2
            26   24  27 2
            27    5   9 1
            28   11  15 1
            29   12  13 1


entry: C05688
name: --- - Selenocysteine
formula: C3H7NO2Se
kcf:
ATOM        7
            1   C1c C    -0.1724   -0.3069
            2   C6a C     1.0517    0.4069
            3   C1b C    -1.4000    0.4034
            4   N1a N    -0.1759   -1.7241
            5   O6a O     2.2828   -0.3000
            6   O6a O     1.0483    1.8241
            7   Z   Se   -2.6310   -0.3034
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1


entry: C05689
name: --- - Se-Methylselenocysteine
formula: C4H9NO2Se
kcf:
ATOM        8
            1   C1c C     0.1828   -0.2103
            2   C1b C    -0.5379    0.2034
            3   C6a C     0.8966    0.2069
            4   N1a N     0.1793   -1.0379
            5   Z   Se   -1.2552   -0.2034
            6   O6a O     1.6138   -0.2034
            7   O6a O     0.8931    1.0345
            8   C1a C    -1.9724    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: C05690
name: --- - Se-Methylselenomethionine
formula: C6H14NO2Se
kcf:
ATOM        10
            1   C1c C     0.6448   -0.2862
            2   C1b C    -0.0724    0.1207
            3   C6a C     1.3621    0.1276
            4   N1a N     0.6483   -1.1138
            5   C1b C    -0.7897   -0.2897
            6   O6a O     2.0793   -0.2828
            7   O6a O     1.3586    0.9552
            8   Z   Se   -1.5035    0.1172 #+
            9   C1a C    -2.2207   -0.2931
            10  C1a C    -1.5069    0.9483
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 1


entry: C05691
name: --- - Se-Adenosylselenomethionine
formula: C15H24N6O5Se
kcf:
ATOM        27
            1   N4y N    -1.7552    0.4517
            2   C8y C    -2.5103    0.6931
            3   C1y C    -1.2586   -1.1517
            4   C8x C    -1.2897    1.0966
            5   C8y C    -2.5138    1.4897
            6   N5x N    -3.2000    0.3000
            7   O2x O    -0.6207   -1.6172
            8   C1y C    -1.0207   -0.3931
            9   N5x N    -1.7552    1.7379
            10  C8y C    -3.2000    1.8897
            11  C8x C    -3.8828    0.6931
            12  C1y C     0.0000   -1.1483
            13  C1y C    -0.2241   -0.3931
            14  O1a O    -0.9241    0.3241
            15  N5x N    -3.8828    1.4897
            16  N1a N    -3.2034    2.6828
            17  C1b C     0.6828   -0.7414
            18  O1a O     0.2517    0.2379
            19  Z   Se    1.6655   -0.7517
            20  C1b C     2.3793   -1.1483
            21  C1a C     1.6897    0.0448
            22  C1b C     3.0655   -0.7517
            23  C1c C     3.7586   -1.1517
            24  C6a C     4.4414   -0.8103
            25  N1a N     3.7552   -1.9414
            26  O6a O     5.1069   -1.1862
            27  O6a O     4.4448    0.0448
BOND        29
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 1
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   19  21 1
            21   20  22 1
            22   22  23 1
            23   23  24 1
            24   23  25 1
            25   24  26 1
            26   24  27 2
            27    5   9 1
            28   11  15 2
            29   12  13 1


