# compounds

entry: C02334
name: --- - Z-Arg-Arg-NHMec - Benzyloxycarbonylarginyl-arginine 4-methylcoumarin-7-ylamide
formula: C30H39N9O6
kcf:
ATOM        45
            1   C8y C     7.4333  -13.8417
            2   C8x C     7.4333  -14.6667
            3   C8x C     8.1495  -15.0792
            4   C8x C     8.1495  -13.4292
            5   C8y C     8.8615  -13.8417
            6   C8y C     8.8580  -14.6667
            7   C8y C     9.5707  -15.0822
            8   C8x C    10.2869  -14.6728
            9   C8y C    10.2905  -13.8478
            10  O7x O     9.5778  -13.4322
            11  O7x O    11.0067  -13.4383
            12  C1a C     9.5672  -15.9072
            13  N1b N     6.7191  -13.4288
            14  C1c C     3.6289  -12.4197
            15  C5a C     4.3664  -12.1589
            16  N1b N     3.6365  -13.4318
            17  C1b C     2.9790  -11.9816
            18  N1b N     5.0135  -12.6073
            19  O5a O     4.3664  -11.3724
            20  C7a C     3.6365  -14.2251
            21  C1b C     2.2346  -12.2424
            22  C1c C     6.0953  -12.1762
            23  O7a O     2.9508  -14.6184
            24  O7a O     4.3181  -14.6219
            25  C1b C     1.5661  -11.8284
            26  C1b C     6.0918  -11.3862
            27  C5a C     6.7320  -12.6391
            28  C1b C     2.2691  -14.2217
            29  N1b N     0.4913  -12.2003
            30  C1b C     5.4557  -10.9240
            31  O5a O     7.3758  -12.1969
            32  C8y C     1.5840  -14.6150
            33  C2c C    -0.0897  -11.6332
            34  C1b C     5.4695  -10.1375
            35  C8x C     0.8879  -14.2113
            36  C8x C     1.5840  -15.4111
            37  N1a N    -0.8961  -12.0754
            38  N2a N    -0.0751  -10.9378
            39  N1b N     4.5616   -9.6719
            40  C8x C     0.2064  -14.6150
            41  C8x C     0.8879  -15.8078
            42  C2c C     4.5547   -8.8784
            43  C8x C     0.2064  -15.4111
            44  N1a N     3.8973   -8.4921
            45  N2a N     5.2501   -8.4645
BOND        47
            1     4   1 2
            2     5   6 2
            3     6   7 1
            4     7   8 2
            5     8   9 1
            6     9  10 1
            7    10   5 1
            8     9  11 2
            9     1   2 1
            10    7  12 1
            11    2   3 2
            12    1  13 1
            13    3   6 1
            14    5   4 1
            15   14  15 1
            16   14  16 1 #Up
            17   14  17 1
            18   15  18 1
            19   15  19 2
            20   16  20 1
            21   17  21 1
            22   22  18 1 #Up
            23   20  23 1
            24   20  24 2
            25   21  25 1
            26   22  26 1
            27   22  27 1
            28   23  28 1
            29   25  29 1
            30   26  30 1
            31   27  13 1
            32   27  31 2
            33   28  32 1
            34   29  33 1
            35   30  34 1
            36   32  35 1
            37   32  36 2
            38   33  37 1
            39   33  38 2
            40   34  39 1
            41   35  40 2
            42   36  41 1
            43   39  42 1
            44   40  43 1
            45   42  44 1
            46   42  45 2
            47   41  43 2


entry: C02335
name: --- - beta-Alanyl-CoA
formula: C24H41N8O17P3S
kcf:
ATOM        53
            1   N4y N     0.8552    2.7379
            2   C1y C     0.5448    1.4345
            3   C8y C    -0.4552    2.7379
            4   C8x C     0.8586    3.4966
            5   C1y C     0.3172    0.7276
            6   O2x O    -0.0759    1.8828
            7   C8y C    -0.4552    3.4966
            8   N5x N    -1.1138    2.3552
            9   N5x N     0.2000    3.8759
            10  C1y C    -0.4483    0.7276
            11  O1a O     0.7586    0.1241
            12  C1y C    -0.6862    1.4448
            13  C8y C    -1.1138    3.8690
            14  C8x C    -1.7621    2.7379
            15  O2b O    -0.8310    0.1931
            16  C1b C    -1.3862    1.6655
            17  N5x N    -1.7621    3.4966
            18  N1a N    -1.1138    4.6207
            19  P1b P    -1.6310    0.1966
            20  O2b O    -2.3759    1.1655
            21  O1c O    -1.5724    0.9103
            22  O1c O    -2.4345    0.2034
            23  O3b O    -1.6345   -0.5586
            24  P1b P    -3.6103    1.1655
            25  O2c O    -3.6103   -0.4207
            26  O1c O    -3.6034    1.9241
            27  O3b O    -4.3276    1.1621
            28  P1b P    -3.6069   -1.9483
            29  O2b O    -2.8241   -1.9345
            30  O1c O    -3.6207   -2.8379
            31  O3b O    -4.3586   -1.9379
            32  C1b C    -2.1793   -1.5621
            33  C1d C    -1.5276   -1.9345
            34  C1c C    -0.8793   -1.5621
            35  C1a C    -1.5379   -2.6034
            36  C1a C    -1.5448   -1.1586
            37  C5a C    -0.2310   -1.9345
            38  O1a O    -0.8793   -0.8103
            39  N1b N     0.4207   -1.5586
            40  O5a O    -0.2310   -2.6862
            41  C1b C     1.0690   -1.9345
            42  C1b C     1.7172   -1.5586
            43  C5a C     2.3690   -1.9345
            44  N1b N     3.0172   -1.5586
            45  O5a O     2.3690   -2.6862
            46  C1b C     3.6690   -1.9345
            47  C1b C     4.3172   -1.5586
            48  S2a S     4.9655   -1.9345
            49  C5a C     5.6138   -1.5586
            50  C1b C     6.2621   -1.9345
            51  O5a O     5.6172   -0.8103
            52  C1b C     6.9138   -1.5586
            53  N1a N     7.5621   -1.9345
BOND        55
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53    7   9 1
            54   10  12 1
            55   14  17 1


entry: C02336
name: --- - beta-D-Fructose - beta-Fruit sugar - beta-D-arabino-Hexulose - beta-Levulose - Fructose
formula: C6H12O6
kcf:
ATOM        12
            1   C1z C    23.3627  -14.9099
            2   C1y C    22.9367  -16.2051
            3   O2x O    22.2017  -14.0699
            4   C1b C    24.3427  -13.9064
            5   O1a O    24.6461  -15.3767
            6   C1y C    21.5250  -16.2051
            7   O1a O    23.7592  -17.3485
            8   C1y C    21.0699  -14.8808
            9   O1a O    25.6204  -14.4957
            10  O1a O    20.7082  -17.3544
            11  C1b C    19.7338  -14.4607
            12  O1a O    18.8938  -15.5866
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     4   9 1
            9     6  10 1 #Down
            10    8  11 1 #Up
            11   11  12 1
            12    6   8 1


entry: C02337
name: --- - beta-D-Xyloside
formula: C5H9O5R
kcf:
ATOM        11
            1   C1y C    19.0029  -13.4033
            2   C1y C    19.0029  -14.7996
            3   O2x O    17.7865  -12.7017
            4   O2a O    20.2192  -12.7017
            5   C1y C    17.7865  -15.5011
            6   O1a O    20.2192  -15.5011
            7   C1x C    16.5702  -13.4033
            8   R   R    21.4291  -13.4033
            9   C1y C    16.5702  -14.7996
            10  O1a O    17.7865  -16.8977
            11  O1a O    15.3732  -15.5011
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    9  11 1 #Down
            11    7   9 1


entry: C02338
name: --- - beta-L-Rhamnose - beta-6-Deoxy-L-mannose - beta-L-Mannomethylose
formula: C6H12O5
kcf:
ATOM        11
            1   C1y C    22.1137  -16.8951
            2   C1y C    20.9042  -16.1938
            3   C1y C    23.3358  -16.1938
            4   O1a O    22.1137  -18.2911
            5   C1y C    20.9042  -14.7980
            6   O1a O    19.7076  -16.8951
            7   C1y C    23.3358  -14.7980
            8   O1a O    24.5518  -16.8951
            9   O2x O    22.1137  -14.0967
            10  C1a C    19.6882  -14.0967
            11  O1a O    24.5518  -14.0967
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     5   9 1
            9     5  10 1 #Down
            10    7  11 1 #Down
            11    7   9 1


entry: C02341
name: --- - trans-Aconitate - trans-Aconitic acid
formula: C6H6O6
kcf:
ATOM        12
            1   C2c C    18.3678  -14.9498
            2   C1b C    19.5666  -15.6410
            3   C2b C    18.3678  -13.5669
            4   C6a C    17.1753  -15.6410
            5   C6a C    19.5666  -17.0864
            6   C6a C    19.5666  -12.8819
            7   O6a O    15.9139  -14.9433
            8   O6a O    17.1816  -16.9484
            9   O6a O    18.5748  -17.9784
            10  O6a O    20.7591  -18.0474
            11  O6a O    20.8971  -13.5733
            12  O6a O    19.6291  -11.5683
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 2


entry: C02343
name: --- - (+)-Norephedrine - d-Norephedrine - Norephedrine
formula: C9H13NO
kcf:
ATOM        11
            1   C8y C    24.5702  -19.5582
            2   C1c C    25.7800  -18.8661
            3   C8x C    24.5702  -20.9602
            4   C8x C    23.3604  -18.8661
            5   C1c C    25.7800  -17.4642
            6   O1a O    26.9957  -19.5582
            7   C8x C    23.3604  -21.6639
            8   C8x C    22.1447  -19.5582
            9   C1a C    24.5702  -16.7603
            10  N1a N    26.9957  -16.7603
            11  C8x C    22.1447  -20.9602
BOND        11
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1
            11    8  11 2


entry: C02344
name: --- - (-)-endo-Fenchol - Fenchyl alcohol
formula: C10H18O
kcf:
ATOM        11
            1   C1z C     0.3966   -0.7000
            2   C1y C    -0.3069   -0.3586
            3   C1x C     0.1862    0.1000
            4   C1x C     1.1310   -0.3586
            5   C1a C     0.3931   -1.5276
            6   C1z C    -0.3069    0.4759
            7   O1a O    -1.0276   -0.7690
            8   C1y C     0.4069    0.8966
            9   C1x C     1.1310    0.4759
            10  C1a C    -1.1035    0.6931
            11  C1a C    -0.9000    1.0690
BOND        12
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     8   3 1 #Up
            8     4   9 1
            9     6  10 1
            10    6  11 1
            11    6   8 1
            12    8   9 1


entry: C02345
name: --- - (2S)-Flavan-4-ol
formula: C15H14O2
kcf:
ATOM        17
            1   C8y C    14.5526  -15.4809
            2   C8y C    14.5526  -16.3111
            3   O2x O    15.3027  -15.0676
            4   C8x C    13.8315  -15.0676
            5   C1y C    15.2814  -16.7314
            6   C8x C    13.8315  -16.7348
            7   C1y C    16.0066  -15.4698
            8   C8x C    13.1165  -15.4809
            9   C1x C    16.0135  -16.3145
            10  O1a O    15.3061  -17.5684
            11  C8x C    13.1165  -16.3111
            12  C8y C    16.7216  -15.0565
            13  C8x C    16.7181  -14.2332
            14  C8x C    17.4358  -15.4629
            15  C8x C    17.4254  -13.8164
            16  C8x C    18.1370  -15.0496
            17  C8x C    18.1439  -14.2263
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 1
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 1 #Down
            12   12  13 1
            13   12  14 2
            14   13  15 2
            15   14  16 1
            16   15  17 1
            17    7   9 1
            18    8  11 1
            19   16  17 2


entry: C02347
name: --- - (Phosphomannan)n - (Phosphomannan)n+1
formula: OH(C6H11O8P)n
kcf:
ATOM        17
            1   C1y C    -0.2759    0.3690
            2   O2x O     0.4379    0.7724
            3   C1y C    -0.2759   -0.4552
            4   C1b C    -0.9828    0.7724
            5   C1y C     1.1552    0.3690
            6   C1y C     0.4379   -0.8655
            7   O1a O    -1.2931   -0.8690
            8   O2b O    -1.6103    0.2448
            9   C1y C     1.1552   -0.4552
            10  O1a O     1.8724    0.7724
            11  O1a O     0.4414   -1.6897
            12  P1b P    -2.4448    0.2448
            13  O1a O     1.8724   -0.8655
            14  Z   *     3.5690    0.7724
            15  O1c O    -3.2621    0.2448
            16  O1c O    -2.4379    1.0724
            17  O3b O    -2.4276   -0.6759
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    9  13 1 #Up
            13   10  14 1
            14   12  15 1
            15   12  16 1
            16   12  17 2
            17    6   9 1


entry: C02348
name: --- - (R)(-)-Allantoin - (R)-Allantoin
formula: C4H6N4O3
kcf:
ATOM        11
            1   C1y C    30.9400  -15.5400
            2   N1x N    31.4300  -14.2100
            3   C5x C    29.5400  -15.5400
            4   N1b N    31.7800  -16.6600
            5   C5x C    30.2400  -13.3700
            6   N1x N    29.1200  -14.2100
            7   O5x O    28.7000  -16.6600
            8   C5a C    33.1800  -16.6600
            9   O5x O    30.2400  -11.9700
            10  N1a N    34.0200  -17.7100
            11  O5a O    33.7400  -15.4000
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     8  10 1
            10    8  11 2
            11    5   6 1


entry: C02350
name: --- - (S)(+)-Allantoin - (S)-Allantoin
formula: C4H6N4O3
kcf:
ATOM        11
            1   C1y C    18.6453  -14.0440
            2   N1x N    19.7458  -13.3968
            3   C5x C    18.6453  -15.3268
            4   N1b N    17.1155  -13.3732
            5   C5x C    20.8579  -14.0440
            6   N1x N    20.8579  -15.3268
            7   O5x O    17.7450  -16.2331
            8   C5a C    16.0092  -14.0205
            9   O5x O    21.9643  -13.4085
            10  N1a N    14.9028  -13.3850
            11  O5a O    16.0151  -15.2974
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     8  10 1
            10    8  11 2
            11    5   6 1


entry: C02351
name: --- - 1,2-Benzoquinone
formula: C6H4O2
kcf:
ATOM        8
            1   C5x C    17.8232  -14.0344
            2   C5x C    19.0440  -14.7309
            3   C2x C    16.6216  -14.7309
            4   O5x O    17.8232  -12.6410
            5   C2x C    19.0440  -16.1373
            6   O5x O    20.2457  -14.0279
            7   C2x C    16.6216  -16.1373
            8   C2x C    17.8232  -16.8466
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     5   8 2
            8     7   8 1


entry: C02352
name: --- - 1,4-beta-D-Xylan - (1,4-beta-D-Xylan)n - (1,4-beta-D-Xylan)n+1
formula: (C5H8O4)n
kcf:
ATOM        11
            1   C1y C    -0.4828   -0.1759
            2   C1y C     0.2379   -0.6103
            3   C1x C    -0.4828    0.6621
            4   O1a O    -1.1103   -0.5862
            5   C1y C     0.9724   -0.1759
            6   O1a O     0.2379   -1.4414
            7   O2x O     0.2379    1.0724
            8   Z   *    -2.8724   -0.5621
            9   C1x C     0.9724    0.6621
            10  O1a O     1.6931   -0.6000
            11  Z   *     2.0345    1.0759
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Down
            10    9  11 1
            11    7   9 1


entry: C02353
name: --- - 2',3'-Cyclic AMP
formula: C10H12N5O6P
kcf:
ATOM        22
            1   C1y C    -0.3966    0.5138
            2   C1y C    -0.6483   -0.2310
            3   N4y N     0.3621    0.7586
            4   O2x O    -1.0690    1.0138
            5   C1y C    -1.4655   -0.2241
            6   O2x O    -0.4000   -1.0069
            7   C8y C     0.9931    0.3241
            8   C8x C     0.6448    1.5828
            9   C1y C    -1.7172    0.5483
            10  O2x O    -1.7207   -1.0000
            11  P1b P    -1.0621   -1.4828
            12  C8y C     1.7207    0.8586
            13  N5x N     1.0724   -0.5138
            14  N5x N     1.5000    1.5759
            15  C1b C    -2.5035    0.8034
            16  O1c O    -0.4828   -2.0655
            17  O3b O    -1.6552   -2.0655
            18  C8y C     2.4586    0.5310
            19  C8x C     1.8517   -0.8621
            20  O1a O    -3.1172    0.2517
            21  N5x N     2.5552   -0.3448
            22  N1a N     3.1103    1.0172
BOND        25
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1 #Down
            10    6  11 1
            11    7  12 2
            12    7  13 1
            13    8  14 2
            14    9  15 1 #Up
            15   11  16 1
            16   11  17 2
            17   12  18 1
            18   13  19 2
            19   15  20 1
            20   18  21 2
            21   18  22 1
            22    5   9 1
            23   10  11 1
            24   12  14 1
            25   19  21 1


entry: C02354
name: --- - 2',3'-Cyclic CMP
formula: C9H12N3O7P
kcf:
ATOM        20
            1   C1y C    -0.3724   -0.3379
            2   C1y C    -0.1207    0.4069
            3   C1y C    -1.1931   -0.3379
            4   O2x O    -0.1138   -1.1172
            5   N4y N     0.6690    0.6655
            6   O2x O    -0.7931    0.9069
            7   C1y C    -1.4483    0.4379
            8   O2x O    -1.4448   -1.1207
            9   P1b P    -0.7793   -1.6035
            10  C8y C     1.2897    0.1103
            11  C8x C     0.8414    1.4759
            12  C1b C    -2.2379    0.6966
            13  O1c O    -0.1966   -2.1862
            14  O3b O    -1.3759   -2.1862
            15  N5x N     2.0828    0.3724
            16  O5x O     1.1241   -0.7000
            17  C8x C     1.6276    1.7414
            18  O1a O    -2.8552    0.1448
            19  C8y C     2.2552    1.1897
            20  N1a N     3.0448    1.4448
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    7  12 1 #Up
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   10  16 2
            16   11  17 2
            17   12  18 1
            18   15  19 2
            19   19  20 1
            20    6   7 1
            21    8   9 1
            22   17  19 1


entry: C02355
name: --- - 2',3'-Cyclic UMP
formula: C9H11N2O8P
kcf:
ATOM        20
            1   C1y C    -0.3724   -0.3379
            2   C1y C    -0.1207    0.4069
            3   C1y C    -1.1931   -0.3379
            4   O2x O    -0.1172   -1.1172
            5   N4y N     0.6655    0.6655
            6   O2x O    -0.7931    0.9069
            7   C1y C    -1.4483    0.4379
            8   O2x O    -1.4448   -1.1207
            9   P1b P    -0.7793   -1.6035
            10  C8y C     1.2897    0.1103
            11  C8x C     0.8414    1.4759
            12  C1b C    -2.2379    0.6966
            13  O1c O    -0.1966   -2.1862
            14  O3b O    -1.3759   -2.1862
            15  N4x N     2.0828    0.3724
            16  O5x O     1.1241   -0.7000
            17  C8x C     1.6276    1.7414
            18  O1a O    -2.8552    0.1448
            19  C8y C     2.2552    1.1897
            20  O5x O     3.0483    1.4448
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    7  12 1 #Up
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   10  16 2
            16   11  17 2
            17   12  18 1
            18   15  19 1
            19   19  20 2
            20    6   7 1
            21    8   9 1
            22   17  19 1


entry: C02356
name: --- - (S)-2-Aminobutanoate - (S)-2-Aminobutanoic acid - (S)-2-Aminobutyric acid
formula: C4H9NO2
kcf:
ATOM        7
            1   C1c C    -0.0931   -0.1621
            2   C6a C     0.5552    0.2138
            3   C1b C    -0.7414    0.2138
            4   N1a N    -0.0931   -0.9103
            5   O6a O     1.2069   -0.1621
            6   O6a O     0.5552    0.9655
            7   C1a C    -1.3931   -0.1621
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1


entry: C02357
name: --- - 2-Chlorobenzoate - 2-Chlorobenzoic acid - o-Chlorobenzoic acid
formula: C7H5ClO2
kcf:
ATOM        10
            1   C8y C    -0.1310    0.1517
            2   C8y C     0.5276   -0.2207
            3   C8x C    -0.7793   -0.2207
            4   C6a C    -0.1345    0.9034
            5   C8x C     0.5276   -0.9793
            6   X   Cl    1.1759    0.1552
            7   C8x C    -0.7793   -0.9793
            8   O6a O     0.5138    1.2793
            9   O6a O    -0.7828    1.2759
            10  C8x C    -0.1310   -1.3621
BOND        10
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    7  10 2


entry: C02359
name: --- - 2-Fluorobenzoate - 2-Fluorobenzoic acid
formula: C7H5FO2
kcf:
ATOM        10
            1   C8y C    17.8168  -14.4118
            2   C8y C    19.0396  -15.1098
            3   C8x C    16.6131  -15.1098
            4   C6a C    17.8803  -13.0926
            5   C8x C    19.0396  -16.5183
            6   X   F    20.2433  -14.4118
            7   C8x C    16.6131  -16.5183
            8   O6a O    19.0903  -12.3947
            9   O6a O    16.6702  -12.4010
            10  C8x C    17.8168  -17.2290
BOND        10
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    7  10 2


entry: C02360
name: --- - 2-Hydroxyadipate
formula: C6H10O5
kcf:
ATOM        11
            1   C1b C    19.0641  -14.4017
            2   C1c C    20.2740  -15.1031
            3   C1b C    17.8478  -15.1031
            4   C6a C    21.4840  -14.4017
            5   O1a O    20.2740  -16.4996
            6   C1b C    16.6379  -14.4017
            7   O6a O    22.6939  -15.1031
            8   O6a O    21.4774  -12.9988
            9   C6a C    15.4216  -15.1031
            10  O6a O    14.2117  -14.3952
            11  O6a O    15.4281  -16.4996
BOND        10
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     6   9 1
            9     9  10 1
            10    9  11 2


entry: C02362
name: --- - 2-Oxosuccinamate
formula: C4H5NO4
kcf:
ATOM        9
            1   C5a C    17.7944  -15.0863
            2   C1b C    19.0113  -14.3910
            3   C6a C    17.7944  -16.4899
            4   O5a O    16.5839  -14.3910
            5   C5a C    19.0113  -12.9874
            6   O6a O    16.5839  -17.1853
            7   O6a O    19.0113  -17.1853
            8   N1a N    20.2218  -12.2918
            9   O5a O    17.7944  -12.2918
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     5   9 2


entry: C02363
name: --- - 3-Ethoxybenzoate - 3-Ethoxybenzoic acid
formula: C9H10O3
kcf:
ATOM        12
            1   C8y C    17.8141  -16.4839
            2   C8x C    17.8141  -15.0742
            3   C8x C    16.5899  -17.2016
            4   O2a O    19.0187  -17.1825
            5   C8y C    16.5899  -14.3821
            6   C8x C    15.3853  -16.4839
            7   C1b C    20.2235  -16.4839
            8   C8x C    15.3853  -15.0742
            9   C6a C    16.5836  -12.9852
            10  C1a C    21.4346  -17.1760
            11  O6a O    17.7947  -12.2929
            12  O6a O    15.3725  -12.2994
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     5   8 2
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11    9  12 2
            12    6   8 1


entry: C02364
name: --- - 3-Fluorobenzoate - 3-Fluorobenzoic acid
formula: C7H5FO2
kcf:
ATOM        10
            1   C8y C    17.8170  -14.4171
            2   C8x C    19.0388  -15.1080
            3   C8x C    16.6077  -15.1080
            4   C6a C    17.8805  -13.0224
            5   C8y C    19.0388  -16.5154
            6   C8x C    16.6077  -16.5154
            7   O6a O    19.0895  -12.3315
            8   O6a O    16.6714  -12.3380
            9   C8x C    17.8170  -17.2319
            10  X   F    20.2416  -17.2126
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     4   8 2
            8     5   9 1
            9     5  10 1
            10    6   9 2


entry: C02366
name: --- - 3-Methyloxindole - 1,3-Dihydro-3-methyl-2H-indol-2-one
formula: C9H9NO
kcf:
ATOM        11
            1   C8y C    -0.1586    0.5448
            2   C8y C    -0.1552   -0.2828
            3   N1x N     0.6276    0.8034
            4   C8x C    -0.8655    0.9552
            5   C1y C     0.6345   -0.5345
            6   C8x C    -0.8655   -0.6966
            7   C5x C     1.1172    0.1345
            8   C8x C    -1.5828    0.5414
            9   C1a C     0.8931   -1.3207
            10  C8x C    -1.5828   -0.2828
            11  O5x O     1.9414    0.1379
BOND        12
            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     6  10 1
            10    7  11 2
            11    5   7 1
            12    8  10 2


entry: C02367
name: --- - 3-Oxododecanoic acid - 3-Oxododecanoate
formula: C12H22O3
kcf:
ATOM        15
            1   C5a C    22.0325  -15.1184
            2   C1b C    20.8161  -15.8199
            3   C1b C    23.2422  -15.8199
            4   O5a O    22.0325  -13.7921
            5   C1b C    19.6062  -15.1184
            6   C6a C    24.4520  -15.1184
            7   C1b C    18.3965  -15.8199
            8   O6a O    25.6619  -15.8262
            9   O6a O    24.4520  -13.7921
            10  C1b C    17.1801  -15.1184
            11  C1b C    15.9705  -15.8199
            12  C1b C    14.7606  -15.1184
            13  C1b C    13.5444  -15.8199
            14  C1b C    12.3345  -15.1184
            15  C1a C    11.1183  -15.8199
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   8 1
            8     6   9 2
            9     7  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1


entry: C02370
name: --- - 4-Chlorobenzoate - 4-Chlorobenzoic acid
formula: C7H5ClO2
kcf:
ATOM        10
            1   C8y C     0.0000    0.3793
            2   C6a C    -0.0034    1.1310
            3   C8x C    -0.6517    0.0034
            4   C8x C     0.6586    0.0034
            5   O6a O     0.6448    1.5069
            6   O6a O    -0.6517    1.5035
            7   C8x C    -0.6517   -0.7517
            8   C8x C     0.6586   -0.7517
            9   C8y C     0.0000   -1.1379
            10  X   Cl   -0.0034   -1.8862
BOND        10
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     7   9 2
            9     9  10 1
            10    8   9 1


entry: C02371
name: --- - 4-Fluorobenzoate - 4-Fluorobenzoic acid
formula: C7H5FO2
kcf:
ATOM        10
            1   C8y C    18.4100  -13.7162
            2   C6a C    18.4037  -12.3214
            3   C8x C    17.2008  -14.4072
            4   C8x C    19.6320  -14.4072
            5   O6a O    19.6129  -11.6302
            6   O6a O    17.1943  -11.6367
            7   C8x C    17.2008  -15.8148
            8   C8x C    19.6320  -15.8148
            9   C8y C    18.4100  -16.5251
            10  X   F    18.4037  -17.9199
BOND        10
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     7   9 2
            9     9  10 1
            10    8   9 1


entry: C02372
name: --- - 4-Hydroxyaniline - 4-Aminophenol - p-Aminophenol - 4-Aminobenzenol
formula: C6H7NO
kcf:
ATOM        8
            1   C8y C     0.7138    0.4138
            2   C8x C     0.7138   -0.4138
            3   C8x C     0.0000    0.8241
            4   N1a N     1.4276    0.8241
            5   C8x C     0.0000   -0.8241
            6   C8x C    -0.7138    0.4138
            7   C8y C    -0.7138   -0.4138
            8   O1a O    -1.4276   -0.8241
BOND        8
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     5   7 1
            7     7   8 1
            8     6   7 2


entry: C02373
name: --- - 4-Methylpentanal - Isocaproaldehyde - Isohexanal
formula: C6H12O
kcf:
ATOM        7
            1   C1b C    17.8525  -15.7885
            2   C1c C    16.6426  -15.0870
            3   C1b C    19.0687  -15.0870
            4   C1a C    15.4264  -15.7885
            5   C1a C    16.6426  -13.6907
            6   C4a C    20.2786  -15.7885
            7   O4a O    21.4885  -15.0870
BOND        6
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     6   7 2


entry: C02374
name: --- - 5'-Dephospho-DNA
formula: C10H17O8PR2(C5H8O5PR)n
kcf:
ATOM        33
            1   C1y C    -0.0483    0.3690
            2   C1y C     0.2069   -0.4103
            3   O2x O     0.6069    0.8414
            4   C1b C    -0.8690    0.6310
            5   C1x C     1.0414   -0.4103
            6   O2b O    -0.2966   -1.1103
            7   C1y C     1.2759    0.3552
            8   O2b O    -1.0483    1.8035
            9   P1b P    -0.3000   -1.9690
            10  R   R     2.0655    0.6034
            11  P1b P    -1.8517    1.8000
            12  O2b O     0.5621   -1.9690
            13  O1c O    -0.3034   -2.8310
            14  O3b O    -1.1586   -1.9655
            15  O2b O    -1.8448    2.6034
            16  O1c O    -1.8552    0.9897
            17  O3b O    -2.6586    1.8035
            18  C1b C     0.7345   -3.1414
            19  C1y C    -1.3724    3.2621
            20  C1y C     1.5552   -3.4069
            21  C1y C    -1.6241    4.0310
            22  C1x C    -0.5379    3.2621
            23  O2x O     2.2138   -2.9310
            24  C1y C     1.8069   -4.1897
            25  O2x O    -0.9690    4.5069
            26  C1b C    -2.3931    4.2759
            27  C1y C    -0.3000    4.0207
            28  C1y C     2.8793   -3.4172
            29  C1x C     2.6448   -4.1897
            30  O1a O     1.3000   -4.8793
            31  O1a O    -2.9966    3.7276
            32  R   R     0.4897    4.2586
            33  R   R     3.6966   -3.1483
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     6   9 1
            9     7  10 1 #Up
            10    8  11 1
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   11  15 1
            15   11  16 1
            16   11  17 2
            17   12  18 1
            18   19  15 1 #Down
            19   20  18 1 #Up
            20   19  21 1
            21   19  22 1
            22   20  23 1
            23   20  24 1
            24   21  25 1
            25   21  26 1 #Up
            26   22  27 1
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Down
            30   26  31 1
            31   27  32 1 #Up
            32   28  33 1 #Up
            33    5   7 1
            34   25  27 1
            35   28  29 1


entry: C02375
name: --- - 4-Chlorocatechol
formula: C6H5ClO2
kcf:
ATOM        9
            1   C8y C     0.5103    0.2966
            2   C8y C    -0.1448    0.6724
            3   C8x C     0.5103   -0.4621
            4   O1a O     1.1586    0.6724
            5   C8x C    -0.7966    0.2966
            6   O1a O    -0.1483    1.4207
            7   C8y C    -0.1448   -0.8448
            8   C8x C    -0.7966   -0.4621
            9   X   Cl   -0.1483   -1.5931
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     5   8 1
            8     7   9 1
            9     7   8 2


entry: C02376
name: --- - 5-Methylcytosine
formula: C5H7N3O
kcf:
ATOM        9
            1   C8y C    18.4037  -14.0319
            2   C8y C    19.6262  -14.7231
            3   N5x N    17.2003  -14.7231
            4   N1a N    18.4037  -12.6365
            5   C8x C    19.6262  -16.1313
            6   C1a C    20.8296  -14.0254
            7   C8y C    17.2003  -16.1313
            8   N4x N    18.4037  -16.8419
            9   O5x O    15.9904  -16.8226
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     5   8 1
            8     7   9 2
            9     7   8 1


entry: C02377
name: --- - 5-Oxoprolyl-tRNA
formula: C15H22NO12PR2(C5H8O6PR)n
kcf:
ATOM        44
            1   C1y C     0.1276    0.5276
            2   C1y C    -0.0897    1.1828
            3   C1y C     0.8276    0.5276
            4   O2b O    -0.2966   -0.0621
            5   O2x O     0.4655    1.5793
            6   C1b C    -0.7759    1.4034
            7   C1y C     1.0241    1.1690
            8   O1a O     1.2379   -0.0310
            9   P1b P    -0.2966   -0.7828
            10  O2b O    -0.9276    2.3862
            11  R   R     1.6862    1.3793
            12  O2b O     0.4276   -0.7828
            13  O1c O    -0.3000   -1.5069
            14  O3b O    -1.0207   -0.7793
            15  P1b P    -1.6035    2.3828
            16  C1b C     0.5690   -1.7655
            17  O2b O    -1.5966    3.0586
            18  O1c O    -1.6069    1.7035
            19  O3b O    -2.2793    2.3862
            20  C1y C     1.2586   -1.9897
            21  C1y C    -1.2000    3.6138
            22  C1y C     1.4724   -2.6448
            23  O2x O     1.8138   -1.5931
            24  C1y C    -1.4103    4.2586
            25  C1y C    -0.5000    3.6138
            26  O7a O     1.0448   -3.2276
            27  C1y C     2.1759   -2.6448
            28  C1y C     2.3724   -2.0000
            29  O2x O    -0.8621    4.6586
            30  C1b C    -2.0586    4.4621
            31  C1y C    -0.2966    4.2483
            32  O1a O    -0.0897    3.0552
            33  C7a C     0.3552   -3.1517
            34  O1a O     2.5862   -3.2034
            35  R   R     3.0586   -1.7724
            36  O1a O    -2.5621    3.9966
            37  R   R     0.3655    4.4517
            38  C1y C    -0.0517   -3.7138
            39  O7a O     0.0759   -2.5172
            40  C1x C    -0.7517   -3.7103
            41  N1x N     0.1552   -4.3724
            42  C1x C    -0.9655   -4.3655
            43  C5x C    -0.4069   -4.7759
            44  O5x O    -0.4103   -5.4690
BOND        47
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   21  17 1 #Down
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1 #Down
            26   22  27 1
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1
            33   27  34 1 #Down
            34   28  35 1 #Up
            35   30  36 1
            36   31  37 1 #Up
            37   33  38 1
            38   33  39 2
            39   38  40 1
            40   38  41 1
            41   40  42 1
            42   41  43 1
            43   43  44 2
            44    5   7 1
            45   27  28 1
            46   29  31 1
            47   42  43 1


entry: C02378
name: --- - 6-Aminohexanoate - 6-Aminohexanoic acid - Epsilcapramine - 6-Aminocaproic acid
formula: C6H13NO2
kcf:
ATOM        9
            1   C1b C    21.8300  -17.6973
            2   C1b C    23.0454  -18.3901
            3   C1b C    20.6147  -18.3960
            4   C6a C    24.2549  -17.6855
            5   C1b C    19.4054  -17.7032
            6   O6a O    25.4702  -18.3843
            7   O6a O    24.2549  -16.2824
            8   C1b C    18.1900  -18.4018
            9   N1a N    16.9747  -17.7090
BOND        8
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     4   7 2
            7     5   8 1
            8     8   9 1


entry: C02379
name: --- - 6-Hydroxymellein
formula: C10H10O4
kcf:
ATOM        14
            1   C8y C    18.2954  -13.6339
            2   C8y C    18.2954  -15.0290
            3   C8x C    17.0841  -12.9426
            4   C1x C    19.5066  -12.9236
            5   C8y C    17.0841  -15.7331
            6   C7x C    19.5131  -15.7266
            7   C8y C    15.8918  -13.6339
            8   C1y C    20.7243  -13.6274
            9   C8x C    15.8918  -15.0290
            10  O1a O    17.0841  -17.1155
            11  O7x O    20.7306  -15.0355
            12  O7x O    19.5131  -17.1091
            13  O1a O    14.6995  -12.9426
            14  C1a C    21.4600  -12.3654
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 1 #Up
            14    7   9 1
            15    8  11 1


entry: C02380
name: --- - 6-Mercaptopurin
formula: C5H4N4S
kcf:
ATOM        10
            1   C8y C    18.4037  -14.7808
            2   C8y C    18.4037  -16.0963
            3   C8y C    17.2617  -14.1351
            4   N4x N    19.5398  -14.1231
            5   N4x N    17.2617  -16.7662
            6   N5x N    20.6819  -16.0963
            7   N5x N    16.1375  -14.7808
            8   S0  S    17.2617  -12.8316
            9   C8x C    20.6819  -14.7808
            10  C8x C    16.1375  -16.0963
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    6   9 2
            11    7  10 2


entry: C02381
name: --- - 6-Methoxymellein
formula: C11H12O4
kcf:
ATOM        15
            1   C8y C    18.3265  -15.5063
            2   C8y C    18.3265  -14.1099
            3   C8y C    17.1142  -16.2109
            4   C7x C    19.5453  -16.2045
            5   C8x C    17.1142  -13.4180
            6   C1x C    19.5326  -13.3990
            7   C8x C    15.9209  -15.5063
            8   O1a O    17.1080  -17.5946
            9   O7x O    20.6940  -15.5125
            10  O7x O    19.5388  -17.5881
            11  C8y C    15.9209  -14.1099
            12  C1y C    20.7513  -14.1035
            13  O2a O    14.7213  -13.4180
            14  C1a C    21.4938  -12.8404
            15  C1a C    14.7213  -12.1106
BOND        16
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 2
            11    6  12 1
            12   11  13 1
            13   12  14 1 #Up
            14   13  15 1
            15    7  11 1
            16    9  12 1


entry: C02385
name: --- - Amino acid(Arg-) - Arginine - 2-Amino-5-guanidinovaleric acid
formula: C6H14N4O2
kcf:
ATOM        12
            1   C1b C    19.8853  -14.4863
            2   C1b C    18.7035  -15.1715
            3   C1c C    21.0673  -15.1715
            4   C1b C    17.5151  -14.4863
            5   C6a C    22.2555  -14.4863
            6   N1a N    21.0673  -16.5358
            7   N1b N    15.8483  -15.1276
            8   O6a O    22.2555  -13.1220
            9   O6a O    23.4376  -15.1715
            10  C2c C    14.6601  -14.4422
            11  N1a N    14.6601  -13.0716
            12  N2a N    13.4780  -15.1276
BOND        11
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     7  10 1
            10   10  11 1
            11   10  12 2


entry: C02389
name: --- - Benzosemiquinone - p-Benzosemiquinone
formula: C6H5O2
kcf:
ATOM        8
            1   C8y C    26.9959  -26.4352
            2   C8x C    25.7798  -25.7144
            3   C8x C    28.2185  -25.7144
            4   O0  O    26.9895  -27.8313 #-
            5   C8x C    25.7798  -24.2986
            6   C8x C    28.2185  -24.2986
            7   C8y C    26.9959  -23.6036
            8   O1a O    26.9895  -22.2714
BOND        8
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     5   7 1
            7     7   8 1
            8     6   7 2


entry: C02390
name: --- - Methylazoxymethanol - CH3-N(O)=N-CH2OH
formula: C2H6N2O2
kcf:
ATOM        6
            1   N2b N     0.3241   -0.3069
            2   N2b N    -0.7552    0.0552 #+
            3   C1b C     0.9724    0.0690
            4   C1a C    -1.4069   -0.3172
            5   O0  O    -0.7552    0.8069 #-
            6   O1a O     1.6207   -0.3069
BOND        5
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1


entry: C02391
name: --- - Carboxylic ester
formula: CO2R2
kcf:
ATOM        5
            1   C7a C    -0.1414    0.2448
            2   O7a O    -0.1448   -0.5759
            3   O7a O     0.5724    0.6655
            4   R   R    -0.8552    0.6621
            5   R   R     0.5690   -0.9966
BOND        4
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1


entry: C02394
name: --- - Cinnamyl alcohol - 3-Phenyl-2-propen-1-ol - Styrylcarbinol
formula: C9H10O
kcf:
ATOM        10
            1   C8y C    17.2667  -14.4191
            2   C8x C    16.0572  -15.1105
            3   C8x C    18.4893  -15.1105
            4   C2b C    17.2604  -13.0240
            5   C8x C    16.0572  -16.5184
            6   C8x C    18.4893  -16.5184
            7   C2b C    18.4636  -12.3265
            8   C8x C    17.2667  -17.2287
            9   C1b C    19.6732  -13.0177
            10  O1a O    20.8764  -12.3200
BOND        10
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 2
            7     5   8 2
            8     7   9 1
            9     9  10 1
            10    6   8 1


entry: C02395
name: --- - Cyclohex-2-enone - 2-Cyclohexen-1-one
formula: C6H8O
kcf:
ATOM        7
            1   C5x C    18.4037  -14.0466
            2   C1x C    17.2022  -14.7433
            3   C2x C    19.6243  -14.7433
            4   O5x O    18.4037  -12.6598
            5   C1x C    17.2022  -16.1492
            6   C2x C    19.6243  -16.1492
            7   C1x C    18.4037  -16.8586
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     5   7 1
            7     6   7 1


entry: C02399
name: --- - D-Xylosylprotein
formula: C9H14N2O7R2(C2H2NOR)n
kcf:
ATOM        25
            1   C1y C     2.7655    0.2897
            2   C1y C     3.4586   -0.1103
            3   O7a O     2.0828   -0.1103
            4   C1x C     2.7655    1.0828
            5   C1y C     4.1552    0.2897
            6   O1a O     3.4586   -0.9138
            7   C7a C     1.3897   -0.5069
            8   O2x O     3.4586    1.4862
            9   C1y C     4.1552    1.0828
            10  O1a O     4.8448   -0.1103
            11  C1c C     0.7000   -0.1069
            12  O7a O     1.3897   -1.3069
            13  O1a O     4.8448    1.4862
            14  N1b N     0.0103   -0.5034
            15  R   R     0.7034    0.6931
            16  C5a C    -1.4207    0.0103
            17  C1c C    -2.1103   -0.3897
            18  O5a O    -1.4241    0.8069
            19  N1b N    -2.8034    0.0103
            20  R   R    -2.1103   -1.1862
            21  C5a C    -3.8000   -0.3897
            22  C1c C    -4.4897    0.0103
            23  O5a O    -3.8000   -1.1862
            24  N1a N    -5.1862   -0.3897
            25  R   R    -4.4897    0.8069
BOND        25
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Down
            10    7  11 1
            11    7  12 2
            12    9  13 1 #Down
            13   11  14 1
            14   11  15 1 #Up
            15   14  16 1
            16   16  17 1
            17   16  18 2
            18   17  19 1
            19   17  20 1 #Down
            20   19  21 1
            21   21  22 1
            22   21  23 2
            23   22  24 1
            24   22  25 1 #Up
            25    8   9 1


entry: C02400
name: --- - Demethylmacrocin - 2'''-O-Demethyllactenocin
formula: C44H73NO17
kcf:
ATOM        62
            1   C1y C     1.2931   -1.5138
            2   C1y C     1.9483   -1.9035
            3   O2a O     0.6966   -2.2655
            4   C1y C     1.2931   -0.7621
            5   C1y C     2.6034   -1.5138
            6   N1c N     1.9483   -2.6586
            7   C1y C    -0.2552   -3.0069
            8   O2x O     1.9483   -0.3897
            9   C1a C     0.6414   -0.3897
            10  C1y C     2.6034   -0.7621
            11  O1a O     3.2655   -1.9035
            12  C1a C     1.2690   -3.3138
            13  C1a C     2.7241   -3.4034
            14  C1x C    -0.2552   -3.7655
            15  O2x O    -0.9241   -2.6310
            16  O2a O     3.7517    0.3793
            17  C1z C    -0.9241   -4.1448
            18  C1y C    -1.5793   -3.0069
            19  C1y C     2.5759    1.8448
            20  C1y C    -1.5793   -3.7655
            21  C1a C    -0.3690   -4.7379
            22  O1a O    -1.4241   -4.8000
            23  C1a C    -2.2276   -2.6310
            24  C1y C     2.5690    2.6241
            25  C1y C     1.9103    1.4552
            26  O1a O    -2.2276   -4.1448
            27  C1x C     1.9000    3.0035
            28  C1b C     3.2276    3.0103
            29  C1y C     1.9138    0.6690
            30  C1a C     1.3035    1.8966
            31  C1y C     1.9000    3.7655
            32  C4a C     3.8828    2.6310
            33  C1x C     1.2379    0.2828
            34  O1a O     2.5690    0.2966
            35  C5x C     1.2345    4.1379
            36  C1a C     2.5483    4.1414
            37  O4a O     4.5379    3.0241
            38  C7x C     0.5690    0.6966
            39  C2x C     0.5793    3.7655
            40  O5x O     1.2345    4.9034
            41  O7x O    -0.1034    0.3103
            42  O7x O     0.5586    1.4586
            43  C2x C     0.5793    3.0035
            44  C1y C    -0.7586    0.7069
            45  C2y C    -0.0931    2.6241
            46  C1y C    -0.7690    1.4655
            47  C1b C    -1.4379    0.3207
            48  C2x C    -0.1034    1.8586
            49  C1a C    -0.7483    3.0035
            50  C1b C    -1.4310    1.8483
            51  C1a C    -1.4414   -0.4379
            52  O2a O    -2.3276    1.1931
            53  C1y C    -3.3966    0.3586
            54  C1y C    -3.3966   -0.3966
            55  O2x O    -4.0552    0.7345
            56  C1y C    -4.0552   -0.7759
            57  O1a O    -2.7379   -0.7759
            58  C1y C    -4.7103    0.3586
            59  C1y C    -4.7103   -0.3966
            60  O1a O    -4.0552   -1.5345
            61  C1a C    -5.3621    0.7345
            62  O1a O    -5.3621   -0.7759
BOND        65
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15   10  16 1 #Up
            16   14  17 1
            17   15  18 1
            18   19  16 1 #Down
            19   17  20 1
            20   17  21 1 #Down
            21   17  22 1 #Up
            22   18  23 1 #Down
            23   19  24 1
            24   19  25 1
            25   20  26 1 #Up
            26   24  27 1
            27   24  28 1 #Down
            28   25  29 1
            29   25  30 1 #Down
            30   27  31 1
            31   28  32 1
            32   29  33 1
            33   29  34 1 #Down
            34   31  35 1
            35   31  36 1 #Down
            36   32  37 2
            37   33  38 1
            38   35  39 1
            39   35  40 2
            40   38  41 1
            41   38  42 2
            42   39  43 2
            43   41  44 1
            44   43  45 1
            45   44  46 1
            46   44  47 1 #Down
            47   45  48 2
            48   45  49 1
            49   46  50 1 #Up
            50   47  51 1
            51   50  52 1
            52   53  52 1 #Up
            53   53  54 1
            54   53  55 1
            55   54  56 1
            56   54  57 1 #Down
            57   55  58 1
            58   56  59 1
            59   56  60 1 #Down
            60   58  61 1 #Up
            61   59  62 1 #Down
            62    8  10 1
            63   18  20 1
            64   46  48 1
            65   58  59 1


entry: C02401
name: --- - Dialkylarylamine
formula: C6H5NR2
kcf:
ATOM        9
            1   C8y C    -0.1310    0.0862
            2   C8x C    -0.1310   -0.7000
            3   C8x C     0.5379    0.4724
            4   N1c N    -0.8000    0.4724
            5   C8x C     0.5379   -1.0931
            6   C8x C     1.2172    0.0862
            7   R   R    -1.6448   -0.0724
            8   R   R    -0.8069    1.4483
            9   C8x C     1.2172   -0.7000
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 1
            8     5   9 1
            9     6   9 2


entry: C02403
name: --- - Fatty acid anion - Alkanate - Alkane acid
formula: CO2R
kcf:
ATOM        4
            1   C6a C    18.4163  -14.4200
            2   O6a O    18.4037  -15.8225
            3   R   R    17.1997  -13.7219
            4   O0  O    19.6203  -13.7156 #-
BOND        3
            1     1   2 2
            2     1   3 1
            3     1   4 1


entry: C02405
name: --- - Formyl phosphate
formula: CH3O5P
kcf:
ATOM        7
            1   O2b O    18.2841  -14.7499
            2   P1b P    19.6795  -14.7436
            3   C4a C    17.0626  -15.4380
            4   O1c O    21.0812  -14.7436
            5   O1c O    19.6795  -13.3419
            6   O3b O    19.6795  -16.1389
            7   O4a O    15.8537  -14.7942
BOND        6
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 2


entry: C02410
name: --- - Glucosylated DNA
formula: C16H27O13PR2(C5H8O5PR)n
kcf:
ATOM        44
            1   C1y C     1.6310   -2.4724
            2   C1y C     1.4103   -1.7966
            3   O2a O     1.1931   -3.0724
            4   C1x C     2.3552   -2.4724
            5   O2x O     1.9828   -1.3862
            6   C1b C     0.7000   -1.5655
            7   C1y C     0.6172   -3.4034
            8   C1y C     2.5586   -1.8069
            9   O2b O     0.5517   -0.5517
            10  O2x O     0.0448   -3.0724
            11  C1y C     0.6172   -4.0690
            12  R   R     3.2690   -1.5724
            13  P1b P    -0.1966   -0.5517
            14  C1y C    -0.5310   -3.4034
            15  C1y C     0.0448   -4.4000
            16  O1a O     1.1931   -4.4000
            17  O2b O    -0.1931    0.1931
            18  O1c O    -0.1966   -1.2966
            19  O3b O    -0.9379   -0.5483
            20  C1y C    -0.5310   -4.0690
            21  C1b C    -1.1069   -3.0724
            22  O1a O     0.0448   -5.0655
            23  C1y C     0.2448    0.8000
            24  O1a O    -1.1069   -4.4000
            25  O1a O    -1.6828   -3.4034
            26  C1y C     0.0207    1.4759
            27  C1x C     0.9655    0.8000
            28  O2x O     0.5931    1.8862
            29  C1b C    -0.6862    1.7035
            30  C1y C     1.1690    1.4621
            31  O2b O    -0.8414    2.7172
            32  R   R     1.8517    1.6793
            33  P1b P    -1.5414    2.7138
            34  O2b O    -1.5345    3.4138
            35  O1c O    -1.5448    2.0138
            36  O3b O    -2.2379    2.7172
            37  C1y C    -1.1241    3.9828
            38  C1y C    -1.3448    4.6483
            39  C1x C    -0.4000    3.9828
            40  O2x O    -0.7759    5.0621
            41  C1b C    -2.0103    4.8586
            42  C1y C    -0.1966    4.6414
            43  O1a O    -2.5310    4.3862
            44  R   R     0.4897    4.8483
BOND        47
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Up
            7     4   8 1
            8     6   9 1
            9     7  10 1
            10    7  11 1
            11    8  12 1 #Up
            12    9  13 1
            13   10  14 1
            14   11  15 1
            15   11  16 1 #Down
            16   13  17 1
            17   13  18 1
            18   13  19 2
            19   14  20 1
            20   14  21 1 #Up
            21   15  22 1 #Up
            22   23  17 1 #Down
            23   20  24 1 #Down
            24   21  25 1
            25   23  26 1
            26   23  27 1
            27   26  28 1
            28   26  29 1 #Up
            29   27  30 1
            30   29  31 1
            31   30  32 1 #Up
            32   31  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 2
            36   37  34 1 #Down
            37   37  38 1
            38   37  39 1
            39   38  40 1
            40   38  41 1 #Up
            41   39  42 1
            42   41  43 1
            43   42  44 1 #Up
            44    5   8 1
            45   15  20 1
            46   28  30 1
            47   40  42 1


entry: C02411
name: --- - Glutaconyl-1-CoA - 4-Carboxybut-2-enoyl-CoA
formula: C26H40N7O19P3S
kcf:
ATOM        56
            1   N4y N    10.1608   -3.1010
            2   C1y C     9.8448   -4.4158
            3   C8y C     8.8357   -3.1010
            4   C8x C    10.1608   -2.3305
            5   C1y C     9.6199   -5.1270
            6   O2x O     9.2206   -3.9612
            7   C8y C     8.8357   -2.3305
            8   N5x N     8.1693   -3.4859
            9   N5x N     9.5020   -1.9490
            10  C1y C     8.8426   -5.1270
            11  O1a O    10.0635   -5.7409
            12  C1y C     8.6031   -4.4055
            13  C8y C     8.1693   -1.9525
            14  C8x C     7.5174   -3.1010
            15  O2b O     8.4576   -5.6720
            16  C1b C     7.8954   -4.1833
            17  N5x N     7.5174   -2.3305
            18  N1a N     8.1693   -1.2036
            19  P1b P     7.6491   -5.6685
            20  O2b O     6.8579   -4.6724
            21  O1c O     7.6319   -4.8393
            22  O1c O     6.9103   -5.6858
            23  O3b O     7.6595   -6.5046
            24  P1b P     5.6473   -4.6862
            25  O2c O     5.6473   -6.2893
            26  O1c O     5.6542   -3.9198
            27  O3b O     4.8836   -4.6724
            28  P1b P     5.6542   -7.8366
            29  O2b O     6.6323   -7.8366
            30  O1c O     5.6404   -8.7320
            31  O3b O     4.8733   -7.8401
            32  C1b C     7.0939   -7.4448
            33  C1d C     7.7533   -7.8228
            34  C1c C     8.4052   -7.4448
            35  C1a C     7.7464   -8.4961
            36  C1a C     7.7361   -7.0350
            37  C5a C     9.0647   -7.8228
            38  O1a O     8.4052   -6.6846
            39  N1b N     9.7199   -7.4414
            40  O5a O     9.0647   -8.5789
            41  C1b C    10.3760   -7.8194
            42  C1b C    11.0355   -7.4414
            43  C5a C    11.6874   -7.8194
            44  N1b N    12.3469   -7.4414
            45  O5a O    11.6874   -8.5754
            46  C1b C    13.0022   -7.8194
            47  C1b C    13.6582   -7.4414
            48  S2a S    14.3135   -7.8194
            49  C5a C    14.9667   -7.4417
            50  C2b C    15.6167   -7.8167
            51  C2b C    16.2708   -7.4417
            52  C1b C    16.9250   -7.8167
            53  C6a C    17.5750   -7.4417
            54  O6a O    18.2292   -7.8167
            55  O5a O    14.9652   -6.6864
            56  O6a O    17.5750   -6.6864
BOND        58
            1     4   9 2
            2     5  10 1
            3     5  11 1 #Down
            4     6  12 1
            5     7  13 1
            6     8  14 2
            7    10  15 1 #Down
            8    12  16 1 #Up
            9    13  17 2
            10   13  18 1
            11   15  19 1
            12   16  20 1
            13   19  21 1
            14   19  22 1
            15   19  23 2
            16   20  24 1
            17   24  25 1
            18   24  26 1
            19   24  27 2
            20   25  28 1
            21   28  29 1
            22   28  30 1
            23   28  31 2
            24   29  32 1
            25   32  33 1
            26   33  34 1
            27   33  35 1
            28   33  36 1
            29   34  37 1
            30   34  38 1
            31   37  39 1
            32   37  40 2
            33   39  41 1
            34   41  42 1
            35   42  43 1
            36   43  44 1
            37   43  45 2
            38   44  46 1
            39   46  47 1
            40   47  48 1
            41    7   9 1
            42   10  12 1
            43   14  17 1
            44   48  49 1
            45    2   1 1 #Up
            46   49  50 1
            47    1   3 1
            48   50  51 2
            49    1   4 1
            50   51  52 1
            51    2   5 1
            52   52  53 1
            53    2   6 1
            54   53  54 1
            55    3   7 2
            56   49  55 2
            57    3   8 1
            58   53  56 2


entry: C02412
name: --- - Glycyl-tRNA(Gly)
formula: C12H20NO11PR2(C5H8O6PR)n
kcf:
ATOM        40
            1   C1y C    -0.1483    0.9034
            2   C1y C     0.1138    0.1138
            3   O2x O     0.5207    1.3862
            4   C1b C    -0.9793    1.1724
            5   C1y C     0.9586    0.1138
            6   O2b O    -0.3966   -0.5966
            7   C1y C     1.1966    0.8897
            8   O2b O    -1.1586    2.3586
            9   O1a O     1.4586   -0.5655
            10  P1b P    -0.4000   -1.4690
            11  R   R     1.9931    1.1414
            12  P1b P    -1.9759    2.3552
            13  O2b O     0.4724   -1.4690
            14  O1c O    -0.4034   -2.3379
            15  O3b O    -1.2724   -1.4655
            16  O2b O    -1.9690    3.1724
            17  O1c O    -1.9793    1.5345
            18  O3b O    -2.7931    2.3586
            19  C1b C     0.6483   -2.6552
            20  C1y C    -1.4862    3.8379
            21  C1y C     1.4793   -2.9241
            22  C1y C    -1.7448    4.6172
            23  C1y C    -0.6414    3.8379
            24  C1y C     1.7345   -3.7138
            25  O2x O     2.1483   -2.4414
            26  O2x O    -1.0828    5.1000
            27  C1b C    -2.5241    4.8621
            28  C1y C    -0.4000    4.6069
            29  O1a O    -0.1448    3.1586
            30  C1y C     2.5828   -3.7138
            31  O7a O     1.2241   -4.4172
            32  C1y C     2.8207   -2.9345
            33  O1a O    -3.1345    4.3103
            34  R   R     0.4000    4.8483
            35  O1a O     3.0862   -4.3966
            36  C7a C     0.3621   -4.3241
            37  R   R     3.6517   -2.6586
            38  C1b C    -0.1517   -5.0276
            39  O7a O     0.0103   -3.5310
            40  N1a N    -1.0138   -4.9345
BOND        42
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1 #Down
            9     6  10 1
            10    7  11 1 #Up
            11    8  12 1
            12   10  13 1
            13   10  14 1
            14   10  15 2
            15   12  16 1
            16   12  17 1
            17   12  18 2
            18   13  19 1
            19   20  16 1 #Down
            20   21  19 1 #Up
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Up
            27   23  28 1
            28   23  29 1 #Down
            29   24  30 1
            30   24  31 1 #Down
            31   25  32 1
            32   27  33 1
            33   28  34 1 #Up
            34   30  35 1 #Down
            35   31  36 1
            36   32  37 1 #Up
            37   36  38 1
            38   36  39 2
            39   38  40 1
            40    5   7 1
            41   26  28 1
            42   30  32 1


entry: C02413
name: --- - Heptopyranosides
formula: C13H24O7
kcf:
ATOM        20
            1   C1y C    16.5618  -14.4441
            2   O2x O    15.3453  -13.7426
            3   C1y C    16.5618  -15.8475
            4   O7a O    17.7783  -13.7426
            5   C1y C    14.1287  -14.4441
            6   C1y C    15.3453  -16.5427
            7   O1a O    17.7783  -16.5427
            8   C7a C    17.7783  -12.3457
            9   C1y C    14.1287  -15.8475
            10  C1b C    12.9314  -13.7426
            11  O1a O    15.3453  -17.9393
            12  C1b C    18.9951  -11.6440
            13  O7a O    16.5683  -11.6377
            14  O1a O    12.9314  -16.5427
            15  O1a O    11.8564  -14.6436
            16  C1b C    20.2051  -12.3457
            17  C1b C    21.4218  -11.6505
            18  C1b C    22.6318  -12.3521
            19  C1b C    23.8420  -11.6505
            20  C1a C    25.0585  -12.3521
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    8  13 2
            13    9  14 1 #Down
            14   10  15 1
            15   12  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20    6   9 1


entry: C02418
name: --- - Hydroxycobalamin - Hydroxycob(lll)alamin
formula: C62H93CoN13O15PR
kcf:
ATOM        93
            1   Z   Co    0.6138    1.3000
            2   N1y N     0.0069    1.8759
            3   N1y N     0.0172    0.6966
            4   N1y N     1.2069    1.8966
            5   N1y N     1.2172    0.6966
            6   N4y N    -0.1793   -3.1517
            7   R   R     0.0345    3.3448
            8   C1z C    -0.6897    1.8897
            9   C2y C     0.0069    2.5966
            10  C2y C     0.0172   -0.0034
            11  C1y C    -0.6828    0.6862
            12  C2y C     1.2069    2.5966
            13  C2y C     1.9103    1.9035
            14  C2y C     1.2172   -0.0034
            15  C2y C     1.9069    0.6966
            16  C8y C     0.4793   -3.3586
            17  C8x C    -0.5897   -3.7069
            18  C1z C    -1.0931    2.4552
            19  C1x C    -1.0379    1.2862
            20  C1a C    -1.2897    1.5448
            21  C1y C    -0.5414    3.0069
            22  C2y C     0.6069    2.9379
            23  C1z C    -0.5138   -0.3310
            24  C2y C     0.6103   -0.3517
            25  C1y C    -1.0069    0.1690
            26  C1z C     1.7172    3.0069
            27  C1y C     2.3034    2.4517
            28  C2x C     2.2552    1.3035
            29  C1y C     1.7517   -0.3034
            30  C1z C     2.2414    0.1931
            31  C8y C     0.4793   -4.0586
            32  C8x C     1.0793   -3.0138
            33  N4y N    -0.1862   -4.2690
            34  C1b C    -1.5069    3.0069
            35  C1a C    -1.7586    2.3172
            36  C1b C    -0.5931    3.7000
            37  O1a O     0.6069    3.6310
            38  C1b C    -1.0621   -0.7517
            39  C1a C    -0.0759   -0.7931
            40  C1a C     0.6103   -1.0414
            41  C1b C    -1.6931    0.0931
            42  C1b C     2.0035    3.5931
            43  C1a C     1.3345    3.6207
            44  C1b C     2.9862    2.5207
            45  C1b C     1.8414   -0.9897
            46  C1a C     2.6862   -0.2793
            47  C1a C     2.7931    0.4138
            48  C8x C     1.0793   -4.4103
            49  C8y C     1.6793   -3.3586
            50  C1y C    -1.1586   -4.6448
            51  C5a C    -2.1966    2.9241
            52  C1b C    -1.2103    3.9966
            53  C1b C    -1.6965   -0.4862
            54  C5a C    -2.1000    0.6483
            55  C5a C     2.6931    3.6414
            56  C1b C     3.3828    1.9552
            57  C1b C     2.4793   -1.2448
            58  C8y C     1.6793   -4.0586
            59  C1a C     2.2759   -3.0138
            60  C1y C    -1.3690   -4.0000
            61  O2x O    -1.7276   -5.0586
            62  N1a N    -2.6069    3.4759
            63  O5a O    -2.4621    2.2897
            64  C5a C    -1.2586    4.6793
            65  C5a C    -2.2448   -0.9103
            66  N1a N    -2.7862    0.5724
            67  O5a O    -1.8241    1.2793
            68  N1a N     2.9897    4.2552
            69  O5a O     3.0793    3.0759
            70  C5a C     4.0724    2.0207
            71  C5a C     2.5793   -1.9310
            72  C1a C     2.2759   -4.4034
            73  C1y C    -2.0724   -4.0000
            74  O1a O    -0.9621   -3.4448
            75  C1y C    -2.2897   -4.6552
            76  N1a N    -1.8793    4.9828
            77  O5a O    -0.6897    5.0690
            78  N1b N    -2.8793   -0.6414
            79  O5a O    -2.1552   -1.5897
            80  N1a N     4.4724    1.4621
            81  O5a O     4.3552    2.6483
            82  N1a N     3.2138   -2.1897
            83  O5a O     2.0310   -2.3517
            84  O2b O    -2.6103   -3.3621
            85  C1b C    -2.9414   -4.8621
            86  C1b C    -3.4276   -1.0621
            87  P1b P    -2.6103   -2.6931
            88  O1a O    -3.3517   -4.3103
            89  C1c C    -3.3379   -1.7448
            90  O2b O    -2.6069   -2.0345
            91  O1c O    -1.9414   -2.6793
            92  O3b O    -3.3000   -2.7000
            93  C1a C    -3.8828   -2.1724
BOND        104
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     1   6 1
            6     1   7 1
            7     2   8 1
            8     2   9 2
            9     3  10 1
            10    3  11 1
            11    4  12 1
            12    4  13 2
            13    5  14 2
            14    5  15 1
            15    6  16 1
            16    6  17 2
            17    8  18 1
            18    8  19 1
            19    8  20 1
            20    9  21 1
            21    9  22 1
            22   10  23 1
            23   10  24 2
            24   11  25 1
            25   12  26 1
            26   13  27 1
            27   13  28 1
            28   14  29 1
            29   15  30 1
            30   16  31 1
            31   16  32 2
            32   17  33 1
            33   18  34 1
            34   18  35 1
            35   21  36 1
            36   22  37 1
            37   23  38 1
            38   23  39 1
            39   24  40 1
            40   25  41 1
            41   26  42 1
            42   26  43 1
            43   27  44 1
            44   29  45 1
            45   30  46 1
            46   30  47 1
            47   31  48 2
            48   32  49 1
            49   50  33 1 #Up
            50   34  51 1
            51   36  52 1
            52   38  53 1
            53   41  54 1
            54   42  55 1
            55   44  56 1
            56   45  57 1
            57   48  58 1
            58   49  59 1
            59   50  60 1
            60   50  61 1
            61   51  62 1
            62   51  63 2
            63   52  64 1
            64   53  65 1
            65   54  66 1
            66   54  67 2
            67   55  68 1
            68   55  69 2
            69   56  70 1
            70   57  71 1
            71   58  72 1
            72   60  73 1
            73   60  74 1 #Up
            74   61  75 1
            75   64  76 1
            76   64  77 2
            77   65  78 1
            78   65  79 2
            79   70  80 1
            80   70  81 2
            81   71  82 1
            82   71  83 2
            83   73  84 1 #Up
            84   75  85 1 #Down
            85   78  86 1
            86   84  87 1
            87   85  88 1
            88   86  89 1
            89   87  90 1
            90   87  91 1
            91   87  92 2
            92   89  93 1
            93   11  19 1
            94   12  22 2
            95   14  24 1
            96   15  28 2
            97   18  21 1
            98   23  25 1
            99   26  27 1
            100  29  30 1
            101  31  33 1
            102  49  58 2
            103  73  75 1
            104  89  90 1


entry: C02419
name: --- - Hypotaurocyamine
formula: C3H10N3O2S
kcf:
ATOM        9
            1   S4a S    23.2664  -26.3840
            2   C1b C    24.4695  -27.0906
            3   C1b C    25.6844  -26.3957
            4   N1b N    26.8935  -27.1023
            5   C2c C    28.1082  -26.4074
            6   N1a N    28.1142  -24.9998
            7   N2a N    29.3232  -27.1083 #+
            8   O1d O    22.0263  -27.0878
            9   O3c O    23.2066  -24.9905
BOND        8
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     5   7 2
            7     1   8 1
            8     1   9 2


entry: C02420
name: --- - Isobutyronitrile
formula: C4H7N
kcf:
ATOM        5
            1   C1c C    17.7811  -14.7666
            2   C3b C    18.9969  -14.0720
            3   C1a C    16.5721  -14.0655
            4   C1a C    17.7811  -16.1687
            5   N3a N    20.2124  -13.3772
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 3


entry: C02421
name: --- - Isonicotineamide
formula: C6H6N2O
kcf:
ATOM        9
            1   C8y C    18.4100  -14.3863
            2   C8x C    17.2003  -15.0776
            3   C8x C    19.6262  -15.0776
            4   C5a C    18.4037  -12.9909
            5   C8x C    17.2003  -16.4859
            6   C8x C    19.6262  -16.4859
            7   N1a N    19.6069  -12.2932
            8   O5a O    17.1938  -12.2997
            9   N5x N    18.4100  -17.1963
BOND        9
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     5   9 2
            9     6   9 1


entry: C02424
name: --- - L-Arginine ester
formula: C6H13N4O2R
kcf:
ATOM        13
            1   C1c C    20.2950  -15.0712
            2   C1b C    19.2461  -14.2646
            3   C7a C    21.4970  -14.6410
            4   N1a N    20.3354  -16.5260
            5   C1b C    18.1382  -15.0242
            6   O7a O    22.5401  -15.4307
            7   O7a O    21.4970  -13.3741
            8   C1b C    16.9538  -14.2993
            9   R   R    24.0249  -14.6588
            10  N1b N    15.4005  -15.1183
            11  C2c C    14.2168  -14.3302
            12  N1a N    13.1326  -15.1412
            13  N2a N    14.2226  -13.0162
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     6   9 1
            9     8  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 2


entry: C02426
formula: C3H6O3
name:
--- 
- L-Glyceraldehyde
- L-2,3-Dihydroxypropionaldehyde
- L-2,3-Dihydroxypropanal
- L-Glycerose
- L-Aldotriose

kcf:
ATOM        6
            1   C1c C     0.2069    0.1207
            2   C1b C    -0.2103   -0.5966
            3   C4a C    -0.2034    0.8379
            4   O1a O     1.0345    0.1172
            5   O1a O     0.2000   -1.3172
            6   O4a O    -1.0310    0.8414
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 2


entry: C02427
name: --- - L-Homocitrulline
formula: C7H15N3O3
kcf:
ATOM        13
            1   C1b C    17.8267  -13.0145
            2   C1c C    16.6166  -12.3128
            3   C1b C    17.8267  -14.4112
            4   C6a C    16.6166  -10.9160
            5   N1a N    15.4001  -13.0145
            6   C1b C    19.0431  -15.1127
            7   O6a O    17.8267  -10.2146
            8   O6a O    15.4001  -10.2146
            9   C1b C    19.0431  -16.5158
            10  N1b N    20.2533  -17.2175
            11  C5a C    20.2533  -18.6143
            12  N1a N    19.0368  -19.3094
            13  O5a O    21.4568  -19.3223
BOND        12
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1 #Down
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     6   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 2


entry: C02429
name: --- - L-Leucyl-protein
formula: C8H14N2O2R2
kcf:
ATOM        14
            1   C1c C    -0.5103   -0.0586
            2   C5a C    -1.2241   -0.4724
            3   C1b C     0.2034   -0.4724
            4   N1b N    -0.5103    0.7655
            5   N1b N    -1.9345   -0.0586
            6   O5a O    -1.2241   -1.2966
            7   C1b C     0.9138   -0.0586
            8   C5a C     0.2034    1.1793
            9   R   R    -2.6483   -0.4724
            10  C1c C     1.6310   -0.4724
            11  O5a O     0.9172    0.7655
            12  R   R     0.2034    2.0035
            13  C1a C     2.3448   -0.0586
            14  C1a C     1.6310   -1.2966
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    8  11 2
            11    8  12 1
            12   10  13 1
            13   10  14 1


entry: C02430
name: --- - L-Methionyl-tRNA - L-Methionyl-tRNA(Met)
formula: C20H30N6O11PSR(C5H8O6PR)n
kcf:
ATOM        53
            1   C1c C     7.9581  -22.8824
            2   C7a C     7.2822  -22.4410
            3   C1b C     8.6822  -22.4789
            4   N1a N     7.9822  -23.7134
            5   O7a O     6.5581  -22.8444
            6   C1b C     9.3960  -22.9030
            7   S2a S    10.1202  -22.4996
            8   C1a C    10.8271  -22.9237
            9   O7a O     7.2792  -21.6125
            10  N4y N     7.8081  -19.9759
            11  C8y C     8.4426  -20.4139
            12  C8x C     8.0943  -19.1483
            13  C8y C     9.1736  -19.8759
            14  N5x N     8.5219  -21.2552
            15  N5x N     8.9530  -19.1518
            16  C8y C     9.9185  -20.2035
            17  C8x C     9.3081  -21.6035
            18  N5x N    10.0150  -21.0863
            19  N1a N    10.5736  -19.7139
            20  C1y C     3.2736  -17.5621
            21  C1y C     3.0219  -16.8034
            22  C1y C     4.0839  -17.5621
            23  O2b O     2.7046  -18.6000
            24  O2x O     3.6633  -16.3345
            25  C1b C     2.6357  -15.9931
            26  C1y C     4.3184  -16.8138
            27  O1a O     4.5598  -18.2034
            28  P1b P     2.7046  -19.4034
            29  O2b O     1.8391  -15.9931
            30  R   R     5.0839  -16.5724
            31  O2b O     4.3012  -19.4103
            32  O1c O     2.7046  -20.1966
            33  O3b O     1.9115  -19.4034
            34  P1b P     0.5115  -15.9931
            35  C1b C     5.1977  -19.4103
            36  O2b O     0.5115  -15.1966
            37  O1c O     0.5115  -16.7931
            38  O3b O    -0.2850  -15.9931
            39  C1y C     5.7426  -20.2103
            40  C1y C     0.5115  -14.4000
            41  C1y C     5.9908  -20.9690
            42  O2x O     6.3839  -19.7448
            43  C1y C     0.2633  -13.6379
            44  C1y C     1.3253  -14.4000
            45  C1y C     6.8081  -20.9690
            46  O1a O     5.5467  -21.6643
            47  C1y C     7.0357  -20.2207
            48  O2x O     0.9046  -13.1776
            49  C1b C    -0.1161  -12.8776
            50  C1y C     1.5598  -13.6483
            51  O1a O     1.8012  -15.0414
            52  O1a O    -0.9092  -12.8776
            53  R   R     2.3253  -13.4103
BOND        57
            1    13  16 1
            2    14  17 2
            3    16  18 2
            4    16  19 1
            5    13  15 1
            6    17  18 1
            7     1   3 1
            8     1   4 1 #Down
            9     2   5 2
            10    2   9 1
            11    3   6 1
            12    6   7 1
            13    7   8 1
            14    1   2 1
            15   10  11 1
            16   10  12 1
            17   11  13 2
            18   11  14 1
            19   12  15 2
            20   20  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 1 #Down
            27   23  28 1
            28   25  29 1
            29   26  30 1 #Up
            30   28  31 1
            31   28  32 1
            32   28  33 2
            33   29  34 1
            34   31  35 1
            35   34  36 1
            36   34  37 1
            37   34  38 2
            38   39  35 1 #Up
            39   40  36 1 #Down
            40   39  41 1
            41   39  42 1
            42   40  43 1
            43   40  44 1
            44   41  45 1
            45   41  46 1 #Down
            46   42  47 1
            47   43  48 1
            48   43  49 1 #Up
            49   44  50 1
            50   44  51 1 #Down
            51   45   9 1 #Down
            52   47  10 1 #Up
            53   49  52 1
            54   50  53 1 #Up
            55   24  26 1
            56   45  47 1
            57   48  50 1


entry: C02431
name: --- - L-Rhamnofuranose
formula: C6H12O5
kcf:
ATOM        11
            1   C1y C    32.0224  -11.7339
            2   C1y C    32.4462  -13.0696
            3   O2x O    33.1398  -10.9183
            4   C1c C    30.6931  -11.2972
            5   C1y C    33.8461  -13.0696
            6   O1a O    31.6179  -14.1935
            7   C1y C    34.2829  -11.7339
            8   O1a O    30.4106   -9.9294
            9   C1a C    29.6528  -12.2284
            10  O1a O    34.6682  -14.1998
            11  O1a O    35.6056  -11.2972
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1 #Down
            8     4   9 1
            9     5  10 1 #Down
            10    7  11 1 #Either
            11    5   7 1


entry: C02432
name: --- - L-Selenocysteine
formula: C3H7NO2Se
kcf:
ATOM        7
            1   C1c C     0.1103   -0.1034
            2   C6a C    -0.6379    0.1586
            3   C1b C     0.7655    0.3414
            4   N1a N     0.0828   -0.9345
            5   O6a O    -1.2931   -0.3034
            6   O6a O    -0.6379    0.9483
            7   Z   Se    1.6103   -0.1069
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 2
            6     3   7 1


entry: C02434
name: --- - Long-chain ester
formula: C2H2O2R2(CH2)n
kcf:
ATOM        7
            1   C7a C     0.8517    0.1241
            2   C1b C     0.1379   -0.2897
            3   O7a O     1.5655   -0.2897
            4   O7a O     0.8517    0.9517
            5   C1b C    -0.7655    0.1241
            6   R   R     2.2793    0.1241
            7   R   R    -1.8379   -0.3828
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1


entry: C02436
name: --- - Methylated amine
formula: CH4NR
kcf:
ATOM        3
            1   N1b N    18.3444  -14.4748
            2   C1a C    19.7300  -15.0038
            3   R   R    17.1556  -15.0413
BOND        2
            1     1   2 1
            2     1   3 1


entry: C02440
name: --- - N-Desulfoheparin - Heparamine
formula: (C12H19NO17S2)n
kcf:
ATOM        34
            1   C1y C    -0.7069   -0.7724
            2   C1y C    -0.7069   -1.4966
            3   O2a O     0.1345    0.0828
            4   O2x O    -1.3414   -0.4103
            5   C1y C    -1.3414   -1.8621
            6   O2a O    -0.1034   -1.9172
            7   C1y C     1.2276    0.7690
            8   C1y C    -1.9586   -0.7724
            9   C1y C    -1.9586   -1.4966
            10  O1a O    -1.3414   -2.5862
            11  S4a S     0.6241   -1.8621
            12  C1y C     1.2276    1.4931
            13  C1y C     1.8448    0.4069
            14  C6a C    -2.5897   -0.4138
            15  O1a O    -2.5897   -1.8621
            16  O1d O     0.6414   -2.5931
            17  O3c O     1.3207   -1.8000
            18  O3c O     0.6138   -1.1448
            19  O2x O     1.8448    1.8552
            20  C1b C     0.5966    1.8517
            21  C1y C     2.4793    0.7690
            22  O1a O     1.8448   -0.3172
            23  O6a O    -3.2138   -0.7759
            24  O6a O    -2.5897    0.3138
            25  Z   *    -4.5000   -1.8586
            26  C1y C     2.4793    1.4931
            27  O2a O    -0.1276    1.8552
            28  N1a N     3.1069    0.4069
            29  O1a O     3.1069    1.8552
            30  S4a S    -0.8483    1.8552
            31  Z   *     5.0862    2.6034
            32  O1d O    -0.8483    1.1310
            33  O3c O    -0.8483    2.5828
            34  O3c O    -1.5759    1.8552
BOND        35
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     7   3 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14    9  15 1 #Down
            15   11  16 1
            16   11  17 2
            17   11  18 2
            18   12  19 1
            19   12  20 1 #Up
            20   13  21 1
            21   13  22 1 #Up
            22   14  23 1
            23   14  24 2
            24   15  25 1
            25   19  26 1
            26   20  27 1
            27   21  28 1 #Down
            28   26  29 1 #Down
            29   27  30 1
            30   29  31 1
            31   30  32 1
            32   30  33 2
            33   30  34 2
            34    8   9 1
            35   21  26 1


entry: C02441
name: --- - N-Ethylmaleimide
formula: C6H7NO2
kcf:
ATOM        9
            1   N1y N    18.3621  -14.6659
            2   C5x C    17.9314  -16.0090
            3   C5x C    17.2245  -13.8561
            4   C1b C    19.6924  -14.2288
            5   C2x C    16.5242  -16.0090
            6   O5x O    18.7540  -17.1335
            7   C2x C    16.1000  -14.6659
            8   O5x O    17.2182  -12.5252
            9   C1a C    20.7334  -15.1607
BOND        9
            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 2
            8     4   9 1
            9     5   7 2


entry: C02442
name: --- - N-Methyltyramine
formula: C9H13NO
kcf:
ATOM        11
            1   C8y C    17.8341  -14.7754
            2   C8x C    16.6227  -15.4740
            3   C8x C    19.0520  -15.4740
            4   C1b C    17.8278  -13.3845
            5   C8x C    16.6227  -16.8842
            6   C8x C    19.0520  -16.8842
            7   C1b C    19.0327  -12.6794
            8   C8y C    17.8341  -17.5956
            9   N1b N    19.0264  -11.2885
            10  O1a O    17.8278  -18.9866
            11  C1a C    20.2314  -10.5899
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 1
            9     8  10 1
            10    9  11 1
            11    6   8 2


entry: C02444
name: --- - N6-Acyl-L-lysine
formula: C7H13N2O3R
kcf:
ATOM        13
            1   C1b C    14.6072  -15.0263
            2   C1c C    13.8934  -15.4401
            3   C1b C    15.3210  -15.4401
            4   C6a C    13.1796  -15.0263
            5   N1a N    13.8934  -16.2642
            6   C1b C    16.0348  -15.0263
            7   O6a O    12.4624  -15.4401
            8   O6a O    13.1796  -14.2022
            9   C1b C    16.7520  -15.4401
            10  N1b N    17.4658  -15.0263
            11  C5a C    18.1796  -15.4401
            12  R   R    18.8934  -15.0263
            13  O5a O    18.1796  -16.2642
BOND        12
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1 #Down
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     6   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 2


entry: C02445
name: --- - Nonane-4,6-dione
formula: C9H16O2
kcf:
ATOM        11
            1   C5a C    17.1995  -15.1256
            2   C1b C    18.4100  -15.8275
            3   C1b C    15.9826  -15.8275
            4   O5a O    17.1995  -13.7983
            5   C5a C    19.6205  -15.1256
            6   C1b C    14.7720  -15.1256
            7   C1b C    20.8374  -15.8275
            8   O5a O    19.6205  -13.7983
            9   C1a C    13.5615  -15.8275
            10  C1b C    22.0480  -15.1256
            11  C1a C    23.2585  -15.8275
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     5   8 2
            8     6   9 1
            9     7  10 1
            10   10  11 1


entry: C02446
name: --- - O-Alkylglycerone
formula: C3H5O3R
kcf:
ATOM        7
            1   C5a C    17.0935  -15.1842
            2   C1b C    17.0935  -13.8427
            3   C1b C    17.0935  -16.5197
            4   O5a O    18.5752  -15.1842
            5   O2a O    18.2559  -13.1688
            6   O1a O    18.2559  -17.1935
            7   R   R    19.7087  -12.2970
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1


entry: C02447
name: --- - O-Methylated RNA
formula: C16H22N4O11PR(C5H8O6PR)n
kcf:
ATOM        46
            1   N4y N     0.0345    2.8103
            2   C8y C     0.6897    3.0241
            3   C1y C    -0.6172    2.6069
            4   C8x C    -0.3621    3.3690
            5   C8y C     0.6897    3.7069
            6   N5x N     1.2759    2.6793
            7   C1y C    -0.8241    1.9517
            8   O2x O    -1.1966    3.0276
            9   N5x N     0.0379    3.9138
            10  C8y C     1.2759    4.0483
            11  C8x C     1.8690    3.0241
            12  C1y C    -1.5414    1.9517
            13  O1a O    -0.4034    1.3793
            14  C1y C    -1.7621    2.6138
            15  N5x N     1.8690    3.7069
            16  O2a O     1.2724    4.7172
            17  O2b O    -1.9517    1.3862
            18  C1b C    -2.4241    2.8276
            19  C1a C     1.8552    5.0621
            20  P1b P    -1.9586    0.6931
            21  O1a O    -2.9414    2.3552
            22  O2b O    -1.2621    0.6966
            23  O1c O    -1.9621   -0.0034
            24  O3b O    -2.6517    0.6966
            25  C1b C    -1.1103   -0.3138
            26  C1y C    -0.4034   -0.5414
            27  C1y C    -0.1828   -1.2138
            28  O2x O     0.1655   -0.1310
            29  C1y C     0.5379   -1.2138
            30  O2b O    -0.6138   -1.8172
            31  C1y C     0.7414   -0.5552
            32  O1a O     0.9586   -1.7862
            33  P1b P    -0.6172   -2.5586
            34  R   R     1.4172   -0.3379
            35  O2b O     0.1241   -2.5586
            36  O1c O    -0.6207   -3.3000
            37  O3b O    -1.3621   -2.5552
            38  C1b C     0.2724   -3.5655
            39  C1y C     0.9793   -3.7966
            40  C1y C     1.1966   -4.4690
            41  O2x O     1.5483   -3.3862
            42  C1y C     1.9172   -4.4690
            43  O1a O     0.7621   -5.0655
            44  C1y C     2.1207   -3.8069
            45  O1a O     2.3414   -5.0414
            46  R   R     2.8276   -3.5724
BOND        50
            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    7  13 1 #Down
            13    8  14 1
            14   10  15 1
            15   10  16 1
            16   12  17 1 #Down
            17   14  18 1 #Up
            18   16  19 1
            19   17  20 1
            20   18  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   22  25 1
            25   26  25 1 #Up
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   29  32 1 #Down
            32   30  33 1
            33   31  34 1 #Up
            34   33  35 1
            35   33  36 1
            36   33  37 2
            37   35  38 1
            38   39  38 1 #Up
            39   39  40 1
            40   39  41 1
            41   40  42 1
            42   40  43 1 #Down
            43   41  44 1
            44   42  45 1 #Down
            45   44  46 1 #Up
            46    5   9 1
            47   11  15 2
            48   12  14 1
            49   29  31 1
            50   42  44 1


entry: C02451
name: --- - Pent-2-enoyl-CoA
formula: C26H42N7O17P3S
kcf:
ATOM        54
            1   N4y N     0.6897    2.6966
            2   C1y C     0.3862    1.4276
            3   C8y C    -0.5931    2.6966
            4   C8x C     0.6897    3.4379
            5   O2x O    -0.2207    1.8655
            6   C1y C     0.1621    0.7379
            7   C8y C    -0.5931    3.4379
            8   N5x N    -1.2345    2.3241
            9   N5x N     0.0483    3.8103
            10  C1y C    -0.8172    1.4379
            11  C1y C    -0.5828    0.7379
            12  O1a O     0.5931    0.1483
            13  C8y C    -1.2345    3.8034
            14  C8x C    -1.8690    2.6966
            15  C1b C    -1.5035    1.6517
            16  O2b O    -0.9586    0.2138
            17  N5x N    -1.8690    3.4379
            18  N1a N    -1.2345    4.5345
            19  O2b O    -2.5035    1.1793
            20  P1b P    -1.7379    0.2172
            21  P1b P    -3.6724    1.1655
            22  O1c O    -1.7414    0.9793
            23  O1c O    -2.4552    0.2000
            24  O3b O    -1.7448   -0.5172
            25  O2c O    -3.6724   -0.3828
            26  O1c O    -3.6655    1.9069
            27  O3b O    -4.4069    1.1793
            28  P1b P    -3.6655   -1.8759
            29  O2b O    -2.9069   -1.8621
            30  O1c O    -3.6793   -2.7414
            31  O3b O    -4.4034   -1.8621
            32  C1b C    -2.2724   -1.4966
            33  C1d C    -1.6414   -1.8621
            34  C1c C    -1.0069   -1.4966
            35  C1a C    -1.6310   -2.4759
            36  C1a C    -1.6552   -1.1069
            37  C5a C    -0.3724   -1.8621
            38  O1a O    -1.0069   -0.7655
            39  N1b N     0.2621   -1.4966
            40  O5a O    -0.3724   -2.5931
            41  C1b C     0.8966   -1.8621
            42  C1b C     1.5310   -1.4966
            43  C5a C     2.1655   -1.8621
            44  N1b N     2.7966   -1.4966
            45  O5a O     2.1655   -2.5931
            46  C1b C     3.4310   -1.8621
            47  C1b C     4.0655   -1.4966
            48  S2a S     4.7000   -1.8621
            49  C5a C     5.3310   -1.5000
            50  C2b C     5.9655   -1.8655
            51  O5a O     5.3310   -0.7655
            52  C2b C     6.6000   -1.5000
            53  C1b C     7.2345   -1.8655
            54  C1a C     7.8690   -1.5000
BOND        56
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 2
            52   52  53 1
            53   53  54 1
            54    7   9 1
            55   10  11 1
            56   14  17 1


entry: C02452
name: --- - Perillyl alcohol - (-)-Perillyl alcohol - p-Mentha-1,8-dien-7-ol - (-)-Perillylalcohol
formula: C10H16O
kcf:
ATOM        11
            1   C1x C    10.9417   -9.1375
            2   C1x C    10.9417   -9.9667
            3   C1y C    11.6621  -10.3834
            4   C1x C    12.3782   -9.9667
            5   C2x C    12.3782   -9.1375
            6   C2y C    11.6621   -8.7250
            7   C1b C    11.6542   -7.8959
            8   O1a O    12.3709   -7.4750
            9   C2c C    11.6542  -11.2125
            10  C1a C    12.3709  -11.6250
            11  C2a C    10.9334  -11.6209
BOND        11
            1     6   1 1
            2     6   7 1
            3     1   2 1
            4     7   8 1
            5     2   3 1
            6     3   4 1
            7     3   9 1 #Up
            8     4   5 1
            9     9  10 1
            10    5   6 2
            11    9  11 2


entry: C02453
name: --- - Phenolic steroid
formula: C18H24O
kcf:
ATOM        19
            1   C1y C     5.4212  -12.3126
            2   C1y C     4.7224  -12.7155
            3   C1z C     5.4212  -11.5061
            4   C1x C     6.8113  -12.3161
            5   C1y C     4.0311  -12.3195
            6   C1x C     4.7259  -13.5185
            7   C1x C     6.1236  -11.1033
            8   C1x C     4.7190  -11.1102
            9   C1a C     5.4212  -10.7169
            10  C1x C     6.8148  -11.5096
            11  C8y C     3.3392  -12.7190
            12  C1x C     4.0242  -11.5130
            13  C1x C     4.0346  -13.9145
            14  C8y C     3.3392  -13.5151
            15  C8x C     2.6514  -12.3299
            16  C8x C     2.6514  -13.9180
            17  C8x C     1.9698  -12.7190
            18  C8y C     1.9698  -13.5151
            19  O1a O     1.2889  -13.9042
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13   11  14 2
            14   11  15 1
            15   14  16 1
            16   15  17 2
            17   16  18 2
            18   18  19 1
            19    7  10 1
            20    8  12 1
            21   13  14 1
            22   17  18 1


entry: C02454
formula: C6H8N2
name:
--- 
- Phenylenediamine
- m-Phenylenediamine
- Diaminobenzene
- m-Diaminobenzene
- Benzenediamine
- 1,3-Benzenediamine

kcf:
ATOM        8
            1   C8x C    19.0451  -14.7289
            2   C8y C    19.0451  -16.1366
            3   C8y C    17.8229  -14.0313
            4   C8x C    17.8229  -16.8470
            5   N1a N    20.2481  -16.8277
            6   C8x C    16.6198  -14.7289
            7   N1a N    17.8164  -12.6429
            8   C8x C    16.6198  -16.1366
BOND        8
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     4   8 2
            8     6   8 1


entry: C02455
name: --- - 1-Phenylethylamine - alpha-Phenylethylamine - alpha-Methylbenzylamine
formula: C8H11N
kcf:
ATOM        9
            1   C8y C    18.4751  -14.7899
            2   C8x C    17.2532  -15.5002
            3   C8x C    18.4751  -13.3825
            4   C1c C    19.6780  -15.4809
            5   C8x C    16.0504  -14.7899
            6   C8x C    17.2532  -12.6850
            7   C1a C    20.8871  -14.7836
            8   N1a N    19.6843  -16.8755
            9   C8x C    16.0504  -13.3825
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 1
            8     5   9 1
            9     6   9 2


entry: C02457
name: --- - Propane-1,3-diol - 1,3-Propanediol - Trimethylene glycol
formula: C3H8O2
kcf:
ATOM        5
            1   C1b C    18.4100  -15.1172
            2   C1b C    17.1984  -14.4212
            3   C1b C    19.6216  -14.4212
            4   O1a O    15.9805  -15.1172
            5   O1a O    20.8395  -15.1172
BOND        4
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1


entry: C02461
name: --- - Protein Cys-Cys
formula: C7H11N3O3S2R2
kcf:
ATOM        17
            1   C1c C     0.9241    0.0000
            2   C5a C     0.2103    0.4138
            3   N1b N     0.9241   -0.8241
            4   C1b C     1.6379    0.4138
            5   N1b N    -0.5034    0.0000
            6   O5a O     0.2103    1.2379
            7   C5a C     1.6379   -1.2379
            8   S1a S     1.6379    1.2379
            9   C1c C    -1.2172    0.4138
            10  O5a O     1.6379   -2.0621
            11  R   R     2.3552   -0.8241
            12  C5a C    -1.9345    0.0000
            13  C1b C    -1.2172    1.2379
            14  N1b N    -1.9345   -0.8241
            15  O5a O    -2.6483    0.4138
            16  S1a S    -0.5034    1.6517
            17  R   R    -1.2172   -1.2379
BOND        16
            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     9   5 1 #Down
            9     7  10 2
            10    7  11 1
            11    9  12 1
            12    9  13 1
            13   12  14 1
            14   12  15 2
            15   13  16 1
            16   14  17 1


entry: C02462
name: --- - Sabinene hydrate
formula: C10H18O
kcf:
ATOM        11
            1   C1z C    18.4159  -15.5980
            2   C1c C    18.3979  -16.9117
            3   C1y C    19.5610  -13.6031
            4   C1x C    17.2770  -14.9289
            5   C1x C    19.5610  -14.9289
            6   C1a C    17.2590  -17.5566
            7   C1a C    19.5310  -17.5807
            8   C1z C    18.4159  -12.9523
            9   C1x C    17.2770  -13.6031
            10  C1a C    19.3321  -12.0182
            11  O1a O    17.4759  -12.0182
BOND        12
            1     1   2 1 #Down
            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     4   9 1
            9     8  10 1 #Down
            10    8  11 1 #Up
            11    3   5 1 #Up
            12    8   9 1


entry: C02463
name: --- - Precorrin 2 - Dihydrosirohydrochlorin
formula: C42H48N4O16
kcf:
ATOM        62
            1   C2y C    -0.8276    1.6759
            2   C1y C    -1.5621    2.0690
            3   C2x C    -0.0724    1.9586
            4   N1x N    -0.9621    0.8621
            5   C1z C    -2.1621    1.4862
            6   C1b C    -1.5517    2.8966
            7   C2y C     0.6655    1.6483
            8   C2y C    -1.7828    0.7345
            9   C1b C    -2.9931    1.4897
            10  C1a C    -2.4724    2.2517
            11  C1b C    -2.2655    3.3138
            12  C1z C     1.3793    2.0724
            13  N2x N     0.8414    0.8379
            14  C2x C    -2.1793   -0.0276
            15  C6a C    -3.4000    2.2103
            16  C6a C    -2.2552    4.1448
            17  C1y C     2.0000    1.5207
            18  C1b C     1.3759    2.9103
            19  C1a C     0.5828    2.2793
            20  C2y C     1.6655    0.7621
            21  C8y C    -1.7828   -0.7862
            22  O6a O    -4.2276    2.2172
            23  O6a O    -2.9828    2.9276
            24  O6a O    -2.9655    4.5655
            25  O6a O    -1.5345    4.5517
            26  C1b C     2.8276    1.5241
            27  C6a C     2.0931    3.3241
            28  C2x C     1.9759   -0.0069
            29  C8y C    -2.1621   -1.5310
            30  N4x N    -0.9655   -0.9069
            31  C1b C     3.2345    2.2448
            32  O6a O     2.0931    4.1517
            33  O6a O     2.8138    2.9138
            34  C8y C     1.6448   -0.7724
            35  C8y C    -1.5655   -2.1034
            36  C1b C    -2.9759   -1.6655
            37  C8y C    -0.8310   -1.7276
            38  C6a C     4.0655    2.2517
            39  C8y C     2.0035   -1.5276
            40  N4x N     0.8241   -0.8862
            41  C1b C    -1.5724   -2.9345
            42  C6a C    -3.2655   -2.4379
            43  C1x C    -0.0724   -2.0103
            44  O6a O     4.4759    2.9724
            45  O6a O     4.4862    1.5345
            46  C8y C     1.4000   -2.0897
            47  C1b C     2.8034   -1.3069
            48  C8y C     0.6724   -1.7000
            49  C1b C    -2.3000   -3.3517
            50  O6a O    -4.0793   -2.5759
            51  O6a O    -2.7414   -3.0759
            52  C1b C     1.4793   -2.9138
            53  C6a C     3.3897   -1.8862
            54  C6a C    -2.3034   -4.1862
            55  C1b C     2.2379   -3.2586
            56  O6a O     4.1897   -1.6690
            57  O6a O     3.1828   -2.6897
            58  O6a O    -3.0172   -4.5931
            59  O6a O    -1.5897   -4.6000
            60  C6a C     2.3138   -4.0862
            61  O6a O     1.6345   -4.5621
            62  O6a O     3.0759   -4.4276
BOND        66
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1 #Up
            9     5  10 1 #Down
            10    6  11 1
            11    7  12 1
            12    7  13 2
            13    8  14 2
            14    9  15 1
            15   11  16 1
            16   12  17 1
            17   12  18 1 #Up
            18   12  19 1 #Down
            19   13  20 1
            20   14  21 1
            21   15  22 1
            22   15  23 2
            23   16  24 1
            24   16  25 2
            25   17  26 1 #Down
            26   18  27 1
            27   20  28 2
            28   21  29 2
            29   21  30 1
            30   26  31 1
            31   27  32 1
            32   27  33 2
            33   28  34 1
            34   29  35 1
            35   29  36 1
            36   30  37 1
            37   31  38 1
            38   34  39 2
            39   34  40 1
            40   35  41 1
            41   36  42 1
            42   37  43 1
            43   38  44 1
            44   38  45 2
            45   39  46 1
            46   39  47 1
            47   40  48 1
            48   41  49 1
            49   42  50 1
            50   42  51 2
            51   46  52 1
            52   47  53 1
            53   49  54 1
            54   52  55 1
            55   53  56 1
            56   53  57 2
            57   54  58 1
            58   54  59 2
            59   55  60 1
            60   60  61 1
            61   60  62 2
            62    5   8 1
            63   17  20 1
            64   35  37 2
            65   43  48 1
            66   46  48 2


entry: C02465
formula: C15H12I3NO4
name:
--- 
- Triiodothyronine
- 3,3'5-Triiodo-L-thyronine
- L-3,5,3'-Triiodothyronine
- 3,5,3'-Triiodothyronine
- Liothyronine
- 3,5,3'-Triiodo-L-thyronine

kcf:
ATOM        23
            1   C8y C     0.1207    0.0724
            2   O2a O     0.8414   -0.3414
            3   C8y C    -0.5897   -0.3414
            4   C8y C     0.1207    0.9000
            5   C8y C     1.5586   -0.7586
            6   C8x C    -1.3103    0.0724
            7   X   I    -0.5897   -1.1690
            8   C8x C    -0.5897    1.3172
            9   X   I     0.8414    1.3172
            10  C8x C     2.2793   -0.3414
            11  C8x C     1.5586   -1.5862
            12  C8y C    -1.3103    0.9000
            13  C8y C     2.9966   -0.7586
            14  C8x C     2.2793   -2.0000
            15  C1b C    -2.0276    1.3172
            16  C8y C     2.9966   -1.5862
            17  X   I     3.7138   -0.3414
            18  C1c C    -2.7483    0.9000
            19  O1a O     3.7138   -2.0000
            20  C6a C    -3.4655    1.3172
            21  N1a N    -2.7483    0.0724
            22  O6a O    -4.1862    0.9000
            23  O6a O    -3.4655    2.1448
BOND        24
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12   10  13 2
            13   11  14 1
            14   12  15 1
            15   13  16 1
            16   13  17 1
            17   15  18 1
            18   16  19 1
            19   18  20 1
            20   18  21 1 #Down
            21   20  22 1
            22   20  23 2
            23    8  12 1
            24   14  16 2


entry: C02466
name: --- - Trimetaphosphate
formula: P3H3O9
kcf:
ATOM        12
            1   P1b P    -0.7172    0.4138
            2   O2x O     0.0034    0.8276
            3   O2x O    -0.7172   -0.4138
            4   O1c O    -1.4379    0.0034
            5   O3b O    -0.7207    1.2448
            6   P1b P     0.7207    0.4138
            7   P1b P     0.0034   -0.8310
            8   O2x O     0.7207   -0.4138
            9   O1c O     0.7138    1.2448
            10  O3b O     1.4345   -0.0034
            11  O1c O     0.7172   -1.2448
            12  O3b O    -0.7207   -1.2379
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     3   7 1
            7     6   8 1
            8     6   9 1
            9     6  10 2
            10    7  11 1
            11    7  12 2
            12    7   8 1


entry: C02467
name: --- - UDP-galactosamine
formula: C15H25N3O16P2
kcf:
ATOM        36
            1   C1y C    24.8203  -16.7616
            2   N4y N    25.8901  -14.5338
            3   O2x O    23.7001  -15.9436
            4   C1y C    24.4175  -18.0391
            5   C8y C    24.7133  -13.8290
            6   C8x C    27.0985  -13.8290
            7   C1y C    22.6051  -16.7302
            8   C1y C    23.0518  -18.0391
            9   O1a O    25.2293  -19.1467
            10  N4x N    24.7133  -12.4445
            11  O5x O    23.5238  -14.5024
            12  C8x C    27.0985  -12.4445
            13  C1b C    21.3023  -16.3148
            14  O1a O    22.2464  -19.1531
            15  C8y C    25.8963  -11.7586
            16  O2b O    21.0129  -14.9807
            17  O5x O    25.8963  -10.5266
            18  P1b P    19.6410  -14.9743
            19  O2c O    18.2690  -14.9743
            20  O1c O    19.6410  -13.6087
            21  O3b O    19.7046  -16.3462
            22  P1b P    16.9035  -14.9743
            23  O2b O    15.5252  -14.9681
            24  O1c O    16.9035  -13.6087
            25  O3b O    16.9035  -16.3462
            26  C1y C    14.3420  -15.6540
            27  O2x O    13.1463  -14.9681
            28  C1y C    14.3420  -17.0197
            29  C1y C    11.9569  -15.6540
            30  C1y C    13.1463  -17.7119
            31  N1a N    15.5252  -17.7119
            32  C1y C    11.9569  -17.0197
            33  C1b C    10.7863  -14.9681
            34  O1a O    13.1463  -19.0776
            35  O1a O    10.7863  -17.7119
            36  O1a O     9.7417  -15.8555
BOND        38
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 1
            15   13  16 1
            16   15  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Up
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   28  31 1 #Down
            31   29  32 1
            32   29  33 1 #Up
            33   30  34 1 #Up
            34   32  35 1 #Up
            35   33  36 1
            36    7   8 1
            37   12  15 1
            38   30  32 1


entry: C02469
name: --- - Uroporphyrin III
formula: C40H38N4O16
kcf:
ATOM        60
            1   C8y C     0.3931   -1.2414
            2   C8y C     0.9034   -1.5931
            3   N4x N     0.3828   -0.6103
            4   C8x C    -0.3000   -1.5655
            5   C8y C     1.3828   -1.1138
            6   C1b C     0.9690   -2.3414
            7   C8y C     1.1103   -0.6000
            8   C8y C    -0.9310   -1.1966
            9   C1b C     2.1276   -1.2241
            10  C1b C     1.6483   -2.6586
            11  C8x C     1.4690    0.0310
            12  C8y C    -1.3793   -1.5035
            13  N5x N    -0.9241   -0.5069
            14  C6a C     2.5931   -0.6379
            15  C6a C     1.7138   -3.4034
            16  C8y C     1.0966    0.6517
            17  C8y C    -1.8862   -0.9931
            18  C1b C    -1.4483   -2.2483
            19  C8y C    -1.5966   -0.5103
            20  O6a O     3.3345   -0.7517
            21  O6a O     2.3172    0.0586
            22  O6a O     1.1000   -3.8310
            23  O6a O     2.3966   -3.7172
            24  C8y C     1.3241    1.1931
            25  N5x N     0.3793    0.6483
            26  C1b C    -2.6310   -1.0862
            27  C1b C    -0.8345   -2.6828
            28  C8x C    -1.9241    0.0690
            29  C8y C     0.9034    1.6483
            30  C1b C     2.0621    1.3241
            31  C8y C     0.3793    1.4069
            32  C6a C    -2.9241   -1.7759
            33  C6a C    -0.9069   -3.4276
            34  C8y C    -1.5931    0.6483
            35  C1b C     1.0517    2.3828
            36  C1b C     2.5448    0.7517
            37  C8x C    -0.2793    1.7828
            38  O6a O    -3.6655   -1.8655
            39  O6a O    -2.4690   -2.3724
            40  O6a O    -1.5897   -3.7414
            41  O6a O    -0.2931   -3.8621
            42  C8y C    -1.9138    1.1690
            43  N4x N    -0.9276    0.6483
            44  C6a C     1.7621    2.6241
            45  C6a C     3.2828    0.8828
            46  C8y C    -0.9276    1.4069
            47  C8y C    -1.4069    1.6759
            48  C1b C    -2.6621    1.2552
            49  O6a O     2.3241    2.1276
            50  O6a O     1.9069    3.3586
            51  O6a O     3.7621    0.3069
            52  O6a O     3.5345    1.5897
            53  C1b C    -1.5069    2.4207
            54  C6a C    -2.9586    1.9448
            55  C1b C    -0.9138    2.8793
            56  O6a O    -2.5103    2.5448
            57  O6a O    -3.7034    2.0276
            58  C6a C    -1.0172    3.6241
            59  O6a O    -0.4207    4.0793
            60  O6a O    -1.7103    3.9034
BOND        64
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    8  12 1
            12    8  13 1
            13    9  14 1
            14   10  15 1
            15   11  16 2
            16   12  17 2
            17   12  18 1
            18   13  19 2
            19   14  20 1
            20   14  21 2
            21   15  22 1
            22   15  23 2
            23   16  24 1
            24   16  25 1
            25   17  26 1
            26   18  27 1
            27   19  28 1
            28   24  29 2
            29   24  30 1
            30   25  31 2
            31   26  32 1
            32   27  33 1
            33   28  34 2
            34   29  35 1
            35   30  36 1
            36   31  37 1
            37   32  38 1
            38   32  39 2
            39   33  40 1
            40   33  41 2
            41   34  42 1
            42   34  43 1
            43   35  44 1
            44   36  45 1
            45   37  46 2
            46   42  47 2
            47   42  48 1
            48   44  49 1
            49   44  50 2
            50   45  51 1
            51   45  52 2
            52   47  53 1
            53   48  54 1
            54   53  55 1
            55   54  56 1
            56   54  57 2
            57   55  58 1
            58   58  59 1
            59   58  60 2
            60    5   7 2
            61   17  19 1
            62   29  31 1
            63   43  46 1
            64   46  47 1


entry: C02470
name: --- - Xanthurenic acid - Xanthurenate
formula: C10H7NO4
kcf:
ATOM        15
            1   C8y C    17.1735  -15.4962
            2   C8y C    17.1735  -14.0930
            3   N5x N    18.4045  -16.1981
            4   C8y C    15.9615  -16.2044
            5   C8y C    18.3918  -13.3786
            6   C8x C    15.9615  -13.3978
            7   C8y C    19.6293  -15.5027
            8   C8x C    14.7560  -15.4962
            9   O1a O    15.9552  -17.5948
            10  C8x C    19.6165  -14.0867
            11  O1a O    18.3855  -11.9944
            12  C8x C    14.7560  -14.0930
            13  C6a C    20.8285  -16.1916
            14  O6a O    20.8285  -17.5821
            15  O6a O    22.0277  -15.4962
BOND        16
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13   13  14 1
            14   13  15 2
            15    7  10 1
            16    8  12 1


entry: C02471
name: --- - "[Glu(-Cys)]n-Gly"
formula: C2H4NO2(C8H12N2O4S)n
kcf:
ATOM        21
            1   C1c C     0.9483    0.2276
            2   C5a C     1.6655   -0.1862
            3   N1b N     0.2310   -0.1862
            4   C1b C     0.9483    1.0552
            5   N1b N     2.7138    0.2276
            6   O5a O     1.6655   -1.0172
            7   C5a C    -0.4931    0.2276
            8   S1a S     1.6655    1.4690
            9   C1b C     3.4310   -0.1862
            10  C1b C    -1.2103   -0.1862
            11  O5a O    -0.4931    1.0552
            12  C6a C     4.1517    0.2276
            13  C1b C    -1.9276    0.2276
            14  O6a O     4.8655   -0.1862
            15  O6a O     4.1517    1.0552
            16  C1c C    -2.6414   -0.1862
            17  C6a C    -2.6414   -1.0103
            18  N1a N    -3.3552    0.2241
            19  O6a O    -3.3552   -1.4241
            20  O6a O    -1.9276   -1.4241
            21  Z   *    -4.4862   -0.1897
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    7  11 2
            11    9  12 1
            12   10  13 1
            13   12  14 1
            14   12  15 2
            15   13  16 1
            16   16  17 1 #Up
            17   16  18 1
            18   17  19 1
            19   17  20 2
            20   18  21 1


entry: C02472
name: --- - alpha-D-Fucoside
formula: C6H11O5R
kcf:
ATOM        12
            1   C1y C    19.0467  -13.4018
            2   C1y C    19.0467  -14.8120
            3   O2x O    17.8223  -12.7030
            4   O2a O    20.2519  -12.6967
            5   C1y C    17.8223  -15.5237
            6   O1a O    20.2519  -15.5043
            7   C1y C    16.6171  -13.4018
            8   R   R    21.4570  -13.3953
            9   C1y C    16.6171  -14.8120
            10  O1a O    17.8158  -16.9146
            11  C1a C    15.4056  -12.7030
            12  O1a O    15.4056  -15.4980
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Up
            11    9  12 1 #Up
            12    7   9 1


entry: C02473
name: --- - alpha-D-Lyxoside
formula: C5H9O5R
kcf:
ATOM        11
            1   C1y C     0.3966    0.6069
            2   C1y C     0.3966   -0.2310
            3   O2x O    -0.3276    1.0172
            4   O2a O     1.1069    1.0207
            5   C1y C    -0.3276   -0.6517
            6   O1a O     1.1103   -0.6448
            7   C1x C    -1.0448    0.6069
            8   R   R     1.8241    0.6103
            9   C1y C    -1.0448   -0.2310
            10  O1a O    -0.3276   -1.4759
            11  O1a O    -1.7586   -0.6345
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    9  11 1 #Down
            11    7   9 1


entry: C02474
name: --- - alpha-L-Arabinan - alpha-L-Araban - Arabinan
formula: (C15H24O12)n
comment: Substructure of Arabinan
kcf:
ATOM        29
            1   C1y C     1.4069   -0.1793
            2   C1y C     1.1586    0.5966
            3   O2a O     1.0207   -1.0517
            4   C1y C     2.2207   -0.1793
            5   O2x O     1.8103    1.0690
            6   C1b C     0.3931    0.8517
            7   C1y C     0.1517   -1.7345
            8   C1y C     2.4724    0.5966
            9   O1a O     2.6966   -0.8310
            10  O2a O     0.2207    1.6448
            11  O2x O    -0.5103   -1.2586
            12  C1y C    -0.1000   -2.5035
            13  O1a O     3.2414    0.8517
            14  C1y C    -0.5483    1.3897
            15  C1y C    -1.1621   -1.7345
            16  C1y C    -0.9138   -2.5035
            17  O1a O     0.3793   -3.1655
            18  Z   *     4.4517    1.5035
            19  O2x O    -1.2069    1.8621
            20  C1y C    -0.8000    0.6138
            21  C1b C    -1.9345   -1.4793
            22  O1a O    -1.3931   -3.1621
            23  C1y C    -1.8586    1.3897
            24  C1y C    -1.6138    0.6138
            25  O1a O    -0.3241   -0.0448
            26  O1a O    -2.5621   -2.0414
            27  C1a C    -2.6310    1.6448
            28  O1a O    -2.0931   -0.0448
            29  Z   *    -3.5552    1.6345
BOND        31
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Down
            9     6  10 1
            10    7  11 1
            11    7  12 1
            12    8  13 1 #Up
            13   14  10 1 #Up
            14   11  15 1
            15   12  16 1
            16   12  17 1 #Down
            17   13  18 1
            18   14  19 1
            19   14  20 1
            20   15  21 1 #Down
            21   16  22 1 #Up
            22   19  23 1
            23   20  24 1
            24   20  25 1 #Down
            25   21  26 1
            26   23  27 1 #Down
            27   24  28 1 #Up
            28   27  29 1
            29    5   8 1
            30   15  16 1
            31   23  24 1


entry: C02475
name: --- - alpha-L-Fucoside
formula: C5H9O6R
kcf:
ATOM        12
            1   C1y C    19.0467  -13.4018
            2   C1y C    19.0467  -14.8120
            3   O2x O    17.8223  -12.7030
            4   O2a O    20.2519  -12.6967
            5   C1y C    17.8223  -15.5237
            6   O1a O    20.2519  -15.5043
            7   C1y C    16.6171  -13.4018
            8   R   R    21.4570  -13.3953
            9   C1y C    16.6171  -14.8120
            10  O1a O    17.8158  -16.9146
            11  O1a O    15.4056  -12.7030
            12  O1a O    15.4056  -15.4980
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Down
            10    7  11 1 #Down
            11    9  12 1 #Down
            12    7   9 1


entry: C02476
name: --- - alpha-L-Rhamnose - alpha-6-Deoxy-L-mannose - alpha-L-Mannomethylose
formula: C6H12O5
kcf:
ATOM        11
            1   C1y C    22.1142  -16.8911
            2   C1y C    20.9086  -16.1889
            3   C1y C    23.3372  -16.1889
            4   O1a O    22.1142  -18.2956
            5   C1y C    20.9086  -14.8020
            6   O1a O    19.6915  -16.8911
            7   C1y C    23.3372  -14.8020
            8   O1a O    24.5485  -16.8911
            9   O2x O    22.1142  -14.0997
            10  C1a C    19.6915  -14.0997
            11  O1a O    24.5485  -14.0997
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     5   9 1
            9     5  10 1 #Down
            10    7  11 1 #Up
            11    7   9 1


entry: C02477
name: --- - alpha-Tocopherol - Vitamin E
formula: C29H50O2
kcf:
ATOM        31
            1   C8y C     9.9205  -13.9253
            2   C8y C     9.9205  -12.5547
            3   O2x O    11.1620  -14.6505
            4   C8y C     8.7468  -14.6505
            5   C1x C    11.1620  -11.8356
            6   C8y C     8.7468  -11.8356
            7   C1z C    12.3418  -13.9253
            8   C8y C     7.5053  -13.9253
            9   C1a C     8.7468  -16.0454
            10  C1x C    12.3418  -12.5547
            11  C8y C     7.5053  -12.5547
            12  C1a C     8.7468  -10.4407
            13  C1b C    13.5956  -14.6505
            14  C1a C    12.3418  -15.3019
            15  C1a C     6.2700  -14.6505
            16  O1a O     6.2700  -11.8356
            17  C1b C    14.7878  -14.0112
            18  C1b C    16.0107  -14.7241
            19  C1c C    17.2522  -14.0850
            20  C1b C    18.4629  -14.8101
            21  C1a C    17.2952  -12.7267
            22  C1b C    19.6921  -14.0850
            23  C1b C    20.8781  -14.8101
            24  C1c C    22.1195  -14.1218
            25  C1b C    23.3178  -14.8777
            26  C1a C    22.1195  -12.7699
            27  C1b C    24.5347  -14.1956
            28  C1b C    25.7208  -14.9454
            29  C1c C    26.9500  -14.1956
            30  C1a C    26.9500  -12.8436
            31  C1a C    28.1484  -14.9454
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 1 #Up
            13    7  14 1
            14    8  15 1
            15   11  16 1
            16   13  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 1 #Down
            21   20  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   29  31 1
            31    7  10 1
            32    8  11 2


entry: C02478
name: --- - beta-D-Mannoside
formula: C6H11O6R
kcf:
ATOM        13
            1   C1y C    17.1102  -13.3858
            2   O2x O    18.3208  -12.6904
            3   C1y C    17.1102  -14.7831
            4   C1b C    15.9059  -12.6904
            5   C1y C    19.5440  -13.3858
            6   C1y C    18.3208  -15.4850
            7   O1a O    15.9059  -15.4850
            8   O1a O    14.8371  -13.5919
            9   C1y C    19.5440  -14.7831
            10  O2a O    20.7612  -12.6904
            11  O1a O    18.3271  -16.8887
            12  O1a O    20.7612  -15.4850
            13  R   R    21.9716  -13.3923
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    9  12 1 #Down
            12   10  13 1
            13    6   9 1


entry: C02479
name: --- - beta-L-Arabinose
formula: C5H10O5
kcf:
ATOM        10
            1   C1y C    18.3650  -15.4657
            2   C1y C    19.5765  -14.7643
            3   C1y C    17.1596  -14.7643
            4   O1a O    18.3650  -16.8496
            5   C1y C    19.5765  -13.3804
            6   O1a O    20.7754  -15.4657
            7   C1x C    17.1596  -13.3804
            8   O1a O    15.9608  -15.4530
            9   O2x O    18.3650  -12.6917
            10  O1a O    20.7693  -12.6917
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 1 #Up
            10    7   9 1


entry: C02480
name: --- - cis,cis-Muconate - cis,cis-Hexadienedioate - cis,cis-2,4-Hexadienedioic acid
formula: C6H6O4
kcf:
ATOM        10
            1   C2b C     4.3471   -7.9884
            2   C6a C     5.0616   -8.3987
            3   C2b C     3.6292   -8.4022
            4   O6a O     5.0651   -9.2236
            5   O6a O     5.7796   -7.9815
            6   C2b C     3.6292   -9.2270
            7   C2b C     2.9112   -9.6449
            8   C6a C     2.1967   -9.2305
            9   O6a O     2.1932   -8.4022
            10  O6a O     1.4788   -9.6518
BOND        9
            1     1   2 1
            2     1   3 2
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     6   7 2
            7     7   8 1
            8     8   9 1
            9     8  10 2


entry: C02483
name: --- - gamma-Tocopherol
formula: C28H48O2
kcf:
ATOM        30
            1   C8y C     9.9353  -13.2496
            2   C8y C     9.9353  -11.8940
            3   O2x O    11.1974  -13.9508
            4   C8y C     8.7666  -13.9508
            5   C1x C    11.1974  -11.1463
            6   C8x C     8.7666  -11.1463
            7   C1z C    12.3660  -13.2496
            8   C8y C     7.5046  -13.2496
            9   C1a C     8.7666  -15.3531
            10  C1x C    12.3660  -11.8940
            11  C8y C     7.5046  -11.8940
            12  C1b C    13.6280  -13.9508
            13  C1a C    12.3660  -14.6051
            14  C1a C     6.2893  -13.9508
            15  O1a O     6.2893  -11.1463
            16  C1b C    14.7965  -13.3431
            17  C1b C    16.0585  -14.0442
            18  C1c C    17.2739  -13.3899
            19  C1b C    18.4891  -14.1377
            20  C1a C    17.2739  -12.0343
            21  C1b C    19.7044  -13.3899
            22  C1b C    20.9198  -14.1377
            23  C1c C    22.1351  -13.4365
            24  C1b C    23.3503  -14.1845
            25  C1a C    22.1351  -12.0810
            26  C1b C    24.5657  -13.5301
            27  C1b C    25.7810  -14.2779
            28  C1c C    26.9963  -13.5301
            29  C1a C    26.9963  -12.1745
            30  C1a C    28.2116  -14.2779
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1 #Up
            12    7  13 1 #Down
            13    8  14 1
            14   11  15 1
            15   12  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   18  20 1 #Down
            20   19  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   23  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  10 1
            31    8  11 2


entry: C02484
name: --- - (+)-trans-Pulegol
formula: C10H18O
kcf:
ATOM        11
            1   C2y C    17.7658  -15.8369
            2   C1y C    18.9890  -15.1259
            3   C1x C    16.5618  -15.1259
            4   C2c C    17.7658  -17.2330
            5   C1x C    18.9890  -13.7170
            6   O1a O    20.1996  -15.8241
            7   C1x C    16.5618  -13.7170
            8   C1a C    16.5555  -17.9246
            9   C1a C    18.9699  -17.9311
            10  C1y C    17.7658  -13.0189
            11  C1a C    17.7658  -11.6293
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10   10  11 1 #Up
            11    7  10 1


entry: C02485
name: --- - (-)-Isopiperitenone - (-)-(4R)-Isopiperitenone
formula: C10H14O
kcf:
ATOM        11
            1   C1y C    10.3273   -7.3293
            2   C5x C    11.0404   -6.9163
            3   C1x C     9.6108   -6.9163
            4   C2c C    10.3307   -8.1527
            5   C2x C    11.0404   -6.0893
            6   O5x O    11.7577   -7.3259
            7   C1x C     9.6108   -6.0893
            8   C1a C     9.6142   -8.5665
            9   C2a C    11.0439   -8.5630
            10  C2y C    10.3273   -5.6790
            11  C1a C    10.3307   -4.8522
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 2
            10   10  11 1
            11    7  10 1


entry: C02486
name: --- - (3R)-beta-Leucine - (3R)-beta-2-Amino-4-methylvaleric acid - L-beta-Leucine
formula: C6H13NO2
kcf:
ATOM        9
            1   C1c C    17.8099  -14.3008
            2   C1b C    19.0026  -14.9822
            3   C1c C    16.6300  -14.9822
            4   N1a N    17.8099  -12.9251
            5   C6a C    20.2013  -14.3008
            6   C1a C    15.3807  -14.4142
            7   C1a C    16.6364  -16.5786
            8   O6a O    21.3876  -14.9885
            9   O6a O    20.2013  -12.9315
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     5   8 1
            8     5   9 2


entry: C02487
name: --- - (Ac)2-L-Lys-D-Ala - (Ac)2-L-lysyl-D-alanine
formula: C13H23N3O5
kcf:
ATOM        21
            1   C1c C    19.1257  -14.2016
            2   C5a C    20.3455  -13.7711
            3   C1b C    18.0614  -13.4722
            4   N1b N    19.1257  -15.9235
            5   N1b N    21.4098  -14.5245
            6   O5a O    20.3455  -12.4916
            7   C1b C    16.8299  -13.9145
            8   C5a C    17.8223  -16.7067
            9   C1c C    23.3827  -13.7173
            10  C1b C    15.9988  -12.9161
            11  C1a C    17.8282  -18.0460
            12  O5a O    16.6684  -16.0969
            13  C6a C    24.4231  -14.5245
            14  C1a C    23.4006  -12.3959
            15  C1b C    14.8029  -13.3466
            16  O6a O    24.4290  -15.8398
            17  O6a O    25.5113  -13.8129
            18  N1b N    13.4278  -12.2165
            19  C5a C    12.1423  -12.4438
            20  C1a C    11.3112  -11.4452
            21  O5a O    11.7000  -13.6634
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     9   5 1 #Down
            9     7  10 1
            10    8  11 1
            11    8  12 2
            12    9  13 1
            13    9  14 1
            14   10  15 1
            15   13  16 1
            16   13  17 2
            17   15  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 2


entry: C02488
name: --- - (R)-2-Ethylmalate
formula: C6H10O5
kcf:
ATOM        11
            1   C1d C    19.0241  -14.3791
            2   C1b C    17.8143  -15.0769
            3   C6a C    20.2276  -15.0769
            4   C1b C    19.0432  -15.8513
            5   O1a O    19.0241  -12.9900
            6   C6a C    16.6108  -14.3791
            7   O6a O    20.2276  -16.4723
            8   O6a O    21.4310  -14.3791
            9   C1a C    17.8527  -16.5683
            10  O6a O    16.6172  -12.9900
            11  O6a O    15.4074  -15.0832
BOND        10
            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 2
            8     4   9 1
            9     6  10 1
            10    6  11 2


entry: C02489
name: --- - (R)-2-Hydroxyacid
formula: C2H3O3R
kcf:
ATOM        6
            1   C6a C    19.0153  -15.1178
            2   C1c C    17.8047  -14.4222
            3   O6a O    19.0153  -16.5217
            4   O6a O    20.2261  -14.4157
            5   O1a O    17.8047  -13.0183
            6   R   R    16.5939  -15.1178
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1 #Up
            5     2   6 1


entry: C02490
name: --- - 1,2-beta-D-Glucan
formula: OH(C6H10O5)n
kcf:
ATOM        13
            1   C1y C    -1.1379    0.4621
            2   O2x O    -0.4138    0.8724
            3   C1y C    -1.1379   -0.3655
            4   C1b C    -1.8552    0.8759
            5   C1y C     0.3000    0.4621
            6   C1y C    -0.4138   -0.7828
            7   O1a O    -1.8552   -0.7828
            8   O1a O    -2.5724    0.4621
            9   C1y C     0.3000   -0.3655
            10  O1a O     1.0207    0.8724
            11  O1a O    -0.4138   -1.6103
            12  O1a O     1.3172   -0.7828
            13  Z   *     2.1966    0.4621
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    9  12 1
            12   10  13 1
            13    6   9 1


entry: C02492
name: --- - 1,4-beta-D-Mannan
formula: (C6H10O5)n
kcf:
ATOM        13
            1   C1y C    -0.3793    0.5138
            2   C1y C    -0.3793   -0.3138
            3   O2x O     0.3414    0.9345
            4   C1b C    -1.1000    0.9345
            5   C1y C     0.3414   -0.7276
            6   O1a O    -1.1000   -0.7276
            7   C1x C     1.0552    0.5138
            8   O1a O    -1.8138    0.5172
            9   C1y C     1.0552   -0.3138
            10  O1a O     0.3414   -1.5552
            11  Z   *    -2.2552   -0.7276
            12  Z   *     2.1759    1.1759
            13  O1a O     1.7724   -0.7241
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1
            12    9  13 1 #Up
            13    7   9 1


entry: C02493
name: --- - 1,6-beta-D-Glucan
formula: C12H22O11(C6H10O5)n
kcf:
ATOM        34
            1   C1y C    -0.5828    0.4552
            2   O2x O     0.1345    0.8690
            3   C1b C    -1.2966    0.8690
            4   C1y C    -0.5828   -0.3690
            5   C1y C     0.8483    0.4552
            6   O2a O    -2.3103    0.4552
            7   C1y C     0.1345   -0.7828
            8   O1a O    -1.2966   -0.7828
            9   O2a O     1.5621    0.8655
            10  C1y C     0.8483   -0.3690
            11  C1y C    -3.0241    0.0448
            12  O1a O     0.1345   -1.6069
            13  C1b C     2.6207    1.2793
            14  O1a O     1.5621   -0.7828
            15  O2x O    -3.7379    0.4552
            16  C1y C    -3.0241   -0.7828
            17  C1y C     3.3379    0.8655
            18  C1y C    -4.4517    0.0448
            19  C1y C    -3.7379   -1.1931
            20  O1a O    -2.3103   -1.1931
            21  C1y C     3.3379    0.0414
            22  O2x O     4.0517    1.2793
            23  C1y C    -4.4517   -0.7828
            24  C1b C    -5.1690    0.4552
            25  O1a O    -3.7345   -2.0172
            26  C1y C     4.0517   -0.3724
            27  O1a O     2.6207   -0.3724
            28  C1y C     4.7655    0.8655
            29  O1a O    -5.1690   -1.1931
            30  O1a O    -5.8828    0.0448
            31  C1y C     4.7655    0.0414
            32  O1a O     4.0552   -1.1966
            33  O1a O     5.4793    1.2793
            34  O1a O     5.4793   -0.3724
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 #Down
            8     5   9 1 #Up
            9     5  10 1
            10   11   6 1 #Up
            11    7  12 1 #Up
            12    9  13 1
            13   10  14 1 #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 #Down
            29   24  30 1
            30   26  31 1
            31   26  32 1 #Up
            32   28  33 1 #Up
            33   31  34 1 #Down
            34    7  10 1
            35   19  23 1
            36   28  31 1


entry: C02494
name: --- - 1-Methyladenosine
formula: C11H15N5O4
kcf:
ATOM        20
            1   N4y N    20.6534  -14.2419
            2   C8y C    19.3763  -13.8614
            3   C1y C    19.8738  -16.2804
            4   C8x C    21.4085  -13.1430
            5   C8y C    19.3457  -12.5291
            6   N5x N    18.2160  -14.5613
            7   O2x O    18.7624  -15.5313
            8   C1y C    19.5054  -17.5696
            9   N5x N    20.6105  -12.0993
            10  C8y C    18.1730  -11.8721
            11  C8x C    17.0373  -13.9227
            12  C1y C    17.7126  -16.3664
            13  C1y C    18.1730  -17.5365
            14  O1a O    20.4237  -18.5740
            15  N4y N    17.0188  -12.5660
            16  N2a N    18.2185  -10.5521
            17  C1b C    16.4294  -16.0040
            18  O1a O    17.3380  -18.5545
            19  C1a C    15.8462  -11.9213
            20  O1a O    15.4715  -16.9372
BOND        22
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 1
            15   10  16 2
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   15  19 1
            19   17  20 1
            20    5   9 1
            21   11  15 1
            22   12  13 1


entry: C02495
name: --- - 2'-Hydroxydaidzein
formula: C15H10O5
kcf:
ATOM        20
            1   C8y C    16.6884  -14.3359
            2   C8y C    17.3949  -14.7417
            3   C8y C    15.9638  -14.7451
            4   C8x C    16.6815  -13.4954
            5   C8y C    18.1023  -14.3359
            6   C8x C    17.3811  -15.6064
            7   C8y C    15.2358  -14.3324
            8   O5x O    15.9603  -15.5677
            9   O2x O    15.9569  -13.0793
            10  C8x C    18.8124  -14.7417
            11  O1a O    18.1023  -13.5168
            12  C8x C    18.1057  -15.9810
            13  C8y C    15.2358  -13.4988
            14  C8x C    14.5181  -14.7486
            15  C8y C    18.8199  -15.5642
            16  C8x C    14.5181  -13.0897
            17  C8x C    13.8039  -14.3324
            18  O1a O    19.5266  -15.9699
            19  C8y C    13.8039  -13.4988
            20  O1a O    13.0973  -13.0897
BOND        22
            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    6  12 2
            12    7  13 2
            13    7  14 1
            14   10  15 2
            15   13  16 1
            16   14  17 2
            17   15  18 1
            18   16  19 2
            19   19  20 1
            20    9  13 1
            21   12  15 1
            22   17  19 1


entry: C02496
name: --- - 2,4-Dinitrophenol
formula: C6H4N2O5
kcf:
ATOM        13
            1   C8y C    18.4208  -13.6877
            2   C8x C    18.4208  -15.0988
            3   C8y C    17.1959  -12.9951
            4   N2b N    19.6266  -12.9888 #+
            5   C8y C    17.1959  -15.8106
            6   C8x C    15.9901  -13.6877
            7   O1a O    17.1894  -11.5970
            8   O3a O    19.6266  -11.5970
            9   O0  O    20.8387  -13.6749 #-
            10  C8x C    15.9901  -15.0988
            11  N2b N    17.1894  -17.2087 #+
            12  O3a O    18.4588  -18.0543
            13  O0  O    15.9836  -18.0543 #-
BOND        13
            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 2
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11   11  12 2
            12   11  13 1
            13    6  10 1


entry: C02497
name: --- - 2-Butyne-1,4-diol
formula: C4H6O2
kcf:
ATOM        6
            1   C3b C    17.8041  -14.4219
            2   C3b C    19.0159  -15.1181
            3   C1b C    16.5854  -15.1181
            4   C1b C    20.2346  -14.4219
            5   O1a O    15.3735  -14.4219
            6   O1a O    21.4465  -15.1181
BOND        5
            1     1   2 3
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1


entry: C02498
name: --- - 2-Ethylhexan-1-ol - 2-Ethyl-1-hexanol
formula: C8H18O
kcf:
ATOM        9
            1   C1c C    20.2591  -14.7772
            2   C1b C    19.0499  -14.0760
            3   C1b C    20.2591  -16.1796
            4   C1b C    21.4751  -14.0760
            5   C1b C    17.8404  -14.7772
            6   C1a C    21.4751  -16.8743
            7   O1a O    21.4751  -12.6800
            8   C1b C    16.6246  -14.0760
            9   C1a C    15.4152  -14.7772
BOND        8
            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     8   9 1


entry: C02499
name: --- - 2-Hydroxybiphenyl - 2-Biphenylol - 2-Phenylphenol
formula: C12H10O
kcf:
ATOM        13
            1   C8y C    17.8125  -14.4184
            2   C8y C    19.0246  -15.1109
            3   C8x C    16.5877  -15.1303
            4   C8x C    17.8125  -13.0076
            5   C8y C    20.2237  -14.4184
            6   C8x C    19.0246  -16.5088
            7   C8x C    15.3820  -14.4184
            8   C8x C    16.5877  -12.3086
            9   C8x C    21.4357  -15.1046
            10  O1a O    20.2174  -13.0268
            11  C8x C    20.2300  -17.2144
            12  C8x C    15.3820  -13.0076
            13  C8x C    21.4357  -16.5025
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    9  13 2
            13    8  12 2
            14   11  13 1


entry: C02500
name: --- - 2-Hydroxymalonate - 2-Hydroxymalonic acid - 2-Tartronic acid
formula: C3H4O5
kcf:
ATOM        8
            1   C1c C    17.8130  -14.7540
            2   C6a C    19.0296  -15.4556
            3   C6a C    17.8130  -13.3506
            4   O1a O    16.6027  -15.4556
            5   O6a O    19.0296  -16.8526
            6   O6a O    20.2400  -14.7540
            7   O6a O    19.0296  -12.6552
            8   O6a O    16.6027  -12.6552
BOND        7
            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 2


entry: C02501
name: --- - 2-Hydroxymuconate
formula: C6H6O5
kcf:
ATOM        11
            1   C2b C    -0.0586    0.2379
            2   C2c C     0.5897    0.6138
            3   C2b C    -0.0586   -0.5103
            4   C6a C     1.2414    0.2379
            5   O1a O     0.5897    1.3621
            6   C2b C    -0.7069   -0.8862
            7   O6a O     1.2379   -0.5103
            8   O6a O     1.8897    0.6172
            9   C6a C    -1.3586   -0.5103
            10  O6a O    -1.3552    0.2379
            11  O6a O    -2.0069   -0.8897
BOND        10
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     6   9 1
            9     9  10 1
            10    9  11 2


entry: C02502
name: --- - 2-Hydroxypyridine - 2-Pyridone - 2-Pyridinol
formula: C5H5NO
kcf:
ATOM        7
            1   C8y C    18.9996  -15.4788
            2   C8x C    18.9996  -14.0785
            3   N5x N    17.7783  -16.1948
            4   O1a O    20.2014  -16.1755
            5   C8x C    17.7783  -13.3815
            6   C8x C    16.5764  -15.4788
            7   C8x C    16.5764  -14.0785
BOND        7
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     5   7 2
            7     6   7 1


entry: C02504
formula: C7H12O5
name:
--- 
- (2S)-2-Isopropylmalate
- 2-Isopropylmalate
- 2-Isopropylmalic acid
- 3-Carboxy-3-hydroxy-4-methylpentanoate
- 3-Carboxy-3-hydroxy-isocaproate
- 3-Carboxy-3-hydroxyisocaproate
- 2-Hydroxy-2-isopropylbutanedioate
- 3-Hydroxy-4-methyl-3-carboxypentanoate

kcf:
ATOM        12
            1   C1d C    17.7976  -14.7764
            2   C1b C    18.9985  -14.0866
            3   C1c C    16.5969  -14.0866
            4   C6a C    17.7976  -16.1688
            5   C6a C    20.2056  -14.7764
            6   C1a C    15.3898  -14.7764
            7   C1a C    16.5969  -12.6941
            8   O6a O    16.6606  -16.8585
            9   O6a O    19.0048  -16.8585
            10  O6a O    20.2374  -16.2901
            11  O6a O    21.4064  -14.0801
            12  O1a O    18.8626  -15.4537
BOND        11
            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
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    1  12 1 #Down


entry: C02505
name: --- - 2-Phenylacetamide
formula: C8H9NO
kcf:
ATOM        10
            1   C8y C    -0.1414    0.2483
            2   C8x C    -0.1414   -0.5828
            3   C8x C    -0.8586    0.6621
            4   C1b C     0.5724    0.6621
            5   C8x C    -0.8586   -0.9966
            6   C8x C    -1.5793    0.2483
            7   C5a C     1.2862    0.2517
            8   C8x C    -1.5793   -0.5828
            9   N1a N     2.0035    0.6621
            10  O5a O     1.2897   -0.5759
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     7  10 2
            10    6   8 2


entry: C02507
name: --- - 3',5'-Cyclic dGMP
formula: C10H12N5O6P
kcf:
ATOM        22
            1   N4y N     0.5586    0.6241
            2   C8y C     1.1828    0.1897
            3   C1y C    -0.1966    0.3793
            4   C8x C     0.8414    1.4448
            5   C8y C     1.9103    0.7241
            6   N5x N     1.2621   -0.6448
            7   C1x C    -0.4483   -0.3552
            8   O2x O    -0.8655    0.8793
            9   N5x N     1.6897    1.4414
            10  C8y C     2.6448    0.4000
            11  C8y C     2.0414   -0.9862
            12  C1y C    -1.2621   -0.3552
            13  C1y C    -1.5103    0.4138
            14  N4x N     2.7414   -0.4724
            15  O5x O     3.2931    0.8862
            16  N1a N     2.1345   -1.8517
            17  O2x O    -1.8414   -0.9310
            18  C1x C    -2.2897    0.6690
            19  P1b P    -2.7345   -0.6793
            20  O2x O    -2.9035    0.1241
            21  O1c O    -2.7414   -1.5035
            22  O3b O    -3.5034   -0.3931
BOND        25
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13   10  14 1
            14   10  15 2
            15   11  16 1
            16   12  17 1 #Down
            17   13  18 1 #Up
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   19  22 2
            22    5   9 1
            23   11  14 1
            24   12  13 1
            25   19  20 1


entry: C02508
name: --- - 3'-Ribonucleotide
formula: C5H10O7PR
kcf:
ATOM        14
            1   C1y C     0.2552   -0.2000
            2   C1y C     0.0034    0.5897
            3   C1y C     1.0862   -0.2000
            4   O2b O    -0.2345   -0.8655
            5   O2x O     0.6690    1.0690
            6   C1b C    -0.7828    0.8448
            7   C1y C     1.3379    0.5897
            8   O1a O     1.5690   -0.8690
            9   P1b P    -1.0621   -0.8655
            10  O1a O    -0.9483    1.6552
            11  R   R     2.1207    0.8448
            12  O1c O    -1.8862   -0.8655
            13  O1c O    -1.0621   -0.0414
            14  O3b O    -1.0655   -1.6897
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14    5   7 1


entry: C02509
name: --- - 3-(ADP)-glycerate
formula: C13H19N5O13P2
kcf:
ATOM        33
            1   N4y N     3.4586    0.8690
            2   C8y C     2.7310    1.1069
            3   C1y C     2.9690   -0.4138
            4   C8x C     3.9034    1.4897
            5   C8y C     2.7310    1.8724
            6   N5x N     2.0586    0.7207
            7   O2x O     2.2862    0.0828
            8   C1y C     2.7069   -1.2138
            9   N5x N     3.4621    2.1000
            10  C8y C     2.0655    2.2655
            11  C8x C     1.3862    1.1517
            12  C1y C     1.6069   -0.4138
            13  C1y C     1.8655   -1.2138
            14  O1a O     3.2034   -1.9000
            15  N5x N     1.3966    1.8793
            16  N1a N     2.0724    3.0276
            17  C1b C     0.8034   -0.1552
            18  O1a O     1.3759   -1.9000
            19  O2b O     0.1793   -0.7207
            20  P1b P    -0.5862   -0.7207
            21  O2c O    -1.3483   -0.7207
            22  O1c O    -0.5862    0.0448
            23  O3b O    -0.5862   -1.4862
            24  P1b P    -2.2034   -0.7069
            25  O2b O    -3.0379   -0.7069
            26  O1c O    -2.1897    0.1000
            27  O3b O    -2.2138   -1.5069
            28  C1b C    -3.7897   -0.2724
            29  C1c C    -4.5414   -0.7069
            30  C6a C    -5.2931   -0.2724
            31  O1a O    -4.5414   -1.5724
            32  O6a O    -6.0483   -0.7069
            33  O6a O    -5.2931    0.5966
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 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   29  30 1
            30   29  31 1
            31   30  32 1
            32   30  33 2
            33    5   9 1
            34   11  15 1
            35   12  13 1


entry: C02512
name: --- - 3-Cyano-L-alanine - L-3-Cyanoalanine - L-beta-Cyanoalanine
formula: C4H6N2O2
kcf:
ATOM        8
            1   C1c C    19.0299  -15.0321
            2   C1b C    17.8411  -14.2609
            3   C6a C    20.3666  -14.5759
            4   N1a N    19.0170  -16.4772
            5   C3b C    16.5943  -14.8971
            6   O6a O    21.5105  -15.3856
            7   O6a O    20.3666  -13.1813
            8   N3a N    15.4877  -15.4634
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 3


entry: C02513
name: --- - 3-Dehydroecdysone
formula: C27H42O6
kcf:
ATOM        33
            1   C2y C    17.2675  -16.2102
            2   C1z C    18.4719  -15.5113
            3   C1y C    15.9993  -15.5238
            4   C2x C    17.3187  -17.5207
            5   C1z C    18.4781  -14.1196
            6   C1x C    20.8870  -15.5563
            7   O1a O    18.5419  -16.8592
            8   C1z C    14.8774  -16.2164
            9   C1x C    16.0568  -14.1321
            10  C5x C    16.1454  -18.2820
            11  C1y C    19.6826  -13.4207
            12  C1x C    17.2612  -13.4270
            13  C1a C    18.5044  -12.7967
            14  C1x C    20.8807  -14.1259
            15  C1y C    14.8774  -17.5894
            16  C1x C    13.6855  -15.5424
            17  C1a C    14.8800  -14.8623
            18  O5x O    16.1968  -19.5552
            19  C1c C    19.6888  -12.0665
            20  C1x C    13.6855  -18.2820
            21  C1y C    12.5122  -16.2164
            22  C1c C    20.8620  -11.3925
            23  C1a C    18.3755  -11.3100
            24  C5x C    12.5122  -17.5894
            25  O1a O    11.3390  -15.5424
            26  C1b C    22.0353  -12.0728
            27  O1a O    20.8682  -10.1721
            28  O5x O    11.3328  -18.2634
            29  C1b C    23.2147  -11.3988
            30  C1d C    24.3880  -12.0789
            31  C1a C    25.5674  -11.4050
            32  C1a C    24.3816  -13.5093
            33  O1a O    25.5486  -12.7592
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    5  13 1 #Up
            13    6  14 1
            14    8  15 1
            15    8  16 1
            16    8  17 1 #Up
            17   10  18 2
            18   11  19 1 #Up
            19   15  20 1
            20   16  21 1
            21   19  22 1
            22   19  23 1 #Down
            23   20  24 1
            24   21  25 1 #Up
            25   22  26 1
            26   22  27 1 #Down
            27   24  28 2
            28   26  29 1
            29   29  30 1
            30   30  31 1
            31   30  32 1
            32   30  33 1
            33    9  12 1
            34   10  15 1
            35   11  14 1
            36   21  24 1


entry: C02514
name: --- - 3-Fumarylpyruvate
formula: C7H6O6
kcf:
ATOM        13
            1   C1b C    19.6432  -14.3904
            2   C5a C    18.4334  -15.0917
            3   C5a C    20.8594  -15.0917
            4   C2b C    17.2235  -14.3904
            5   O5a O    18.4334  -16.4945
            6   C6a C    22.0692  -14.3904
            7   O5a O    20.8594  -16.4945
            8   C2b C    16.0074  -15.0917
            9   O6a O    23.2791  -15.0917
            10  O6a O    22.0692  -12.9940
            11  C6a C    14.7975  -14.3904
            12  O6a O    14.8041  -12.9940
            13  O6a O    13.5877  -15.0983
BOND        12
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     3   7 2
            7     4   8 2
            8     6   9 1
            9     6  10 2
            10    8  11 1
            11   11  12 1
            12   11  13 2


entry: C02515
name: --- - 3-Iodo-L-tyrosine
formula: C9H10INO3
kcf:
ATOM        14
            1   C8y C    26.1342  -16.7596
            2   C8y C    26.1342  -18.1570
            3   C8x C    24.9289  -16.0609
            4   X   I    27.3509  -16.0609
            5   C8x C    24.9289  -18.8616
            6   O1a O    27.3509  -18.8616
            7   C8y C    23.7121  -16.7596
            8   C8x C    23.7121  -18.1570
            9   C1b C    22.4952  -16.0609
            10  C1c C    21.2840  -16.7596
            11  C6a C    20.0671  -16.0609
            12  N1a N    21.2840  -18.1570
            13  O6a O    18.8561  -16.7596
            14  O6a O    20.0671  -14.6635
BOND        14
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     5   8 1
            8     7   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 1 #Down
            12   11  13 1
            13   11  14 2
            14    7   8 2


entry: C02516
name: --- - 3-Nitropropanoate - 3-Nitropropionic acid
formula: C3H5NO4
kcf:
ATOM        8
            1   C6a C    20.3114  -15.4323
            2   C1b C    19.2167  -14.8009
            3   O6a O    20.3057  -16.8293
            4   O6a O    21.4004  -14.7952
            5   C1b C    18.1276  -15.4323
            6   N2b N    17.0386  -14.8009 #+
            7   O3a O    15.4979  -15.4728
            8   O0  O    16.9918  -13.0521 #-
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 1


entry: C02517
name: --- - 3-Oxohexobarbital
formula: C12H15N2O4
kcf:
ATOM        18
            1   C1z C     0.0069    0.0483
            2   C2y C     0.7207    0.4621
            3   C5x C     0.0069   -0.7862
            4   C5x C    -0.7138    0.4621
            5   C1a C     0.7138   -0.3655
            6   C1x C     1.4345    0.0517
            7   C2x C     0.7172    1.2828
            8   N1y N    -0.7138   -1.2069
            9   O5x O     0.7207   -1.1966
            10  N2y N    -1.4276    0.0483 #+
            11  O5x O    -0.7241    1.2828
            12  C1x C     2.1345    0.4724
            13  C1x C     1.4276    1.6965
            14  C5x C    -1.4276   -0.7862
            15  C1a C    -0.7241   -2.0310
            16  O3a O    -2.1517    0.4690
            17  C1x C     2.1448    1.2897
            18  O5x O    -2.1448   -1.1966
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    4  11 2
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14    8  15 1
            15   10  16 2
            16   12  17 1
            17   14  18 2
            18   10  14 1
            19   13  17 1


entry: C02518
name: --- - 4-Aminosalicylate - 4-Aminosalicylic acid
formula: C7H7NO3
kcf:
ATOM        11
            1   C8y C    17.8358  -13.7095
            2   C8y C    19.0591  -14.4076
            3   C8x C    16.6316  -14.4076
            4   C6a C    17.8358  -12.3131
            5   C8x C    19.0591  -15.8169
            6   O1a O    20.2634  -13.7030
            7   C8x C    16.6316  -15.8169
            8   O6a O    19.0400  -11.6150
            9   O6a O    16.6253  -11.6213
            10  C8y C    17.8358  -16.5277
            11  N1a N    17.8358  -17.9177
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10   10  11 1
            11    7  10 2


entry: C02519
name: --- - 4-Methoxybenzoate - 4-Methoxybenzoic acid - 4-Anisic acid
formula: C8H8O3
kcf:
ATOM        11
            1   C8y C     0.0655    0.6379
            2   C8x C    -0.6517    0.2241
            3   C8x C     0.7759    0.2241
            4   C6a C     0.0655    1.4621
            5   C8x C    -0.6517   -0.6000
            6   C8x C     0.7759   -0.6000
            7   O6a O     0.7828    1.8759
            8   O6a O    -0.6483    1.8759
            9   C8y C     0.0655   -1.0138
            10  O2a O     0.0655   -1.8379
            11  C1a C    -0.6483   -2.2517
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     9  10 1
            10   10  11 1
            11    6   9 2


entry: C02520
name: --- - 5'-Ribonucleotide
formula: C5H10O7PR
kcf:
ATOM        14
            1   P1b P    -1.5724    0.9379
            2   O2b O    -0.7483    0.9379
            3   O1c O    -2.4000    0.9379
            4   O1c O    -1.5724    1.7621
            5   O3b O    -1.5759    0.1103
            6   C1b C    -0.5759    0.1241
            7   C1y C     0.2069   -0.1310
            8   C1y C     0.4621   -0.9241
            9   O2x O     0.8724    0.3483
            10  C1y C     1.2897   -0.9241
            11  O1a O    -0.0310   -1.5862
            12  C1y C     1.5414   -0.1310
            13  O1a O     1.7724   -1.5897
            14  R   R     2.3241    0.1241
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     7   6 1 #Up
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1 #Down
            11    9  12 1
            12   10  13 1 #Down
            13   12  14 1 #Up
            14   10  12 1


entry: C02521
name: --- - 5S-rRNA precursor
formula: C10H17O10PR2(C5H8O6PR)n
kcf:
ATOM        36
            1   C1y C     0.0931   -0.3276
            2   C1y C    -0.1655    0.4517
            3   C1y C     0.9241   -0.3276
            4   O2b O    -0.4103   -1.0276
            5   O2x O     0.4931    0.9276
            6   C1b C    -0.9828    0.7172
            7   C1y C     1.1621    0.4379
            8   O1a O     1.4138   -0.9931
            9   P1b P    -0.4138   -1.8862
            10  O2b O    -1.1621    1.8862
            11  R   R     1.9483    0.6862
            12  O2b O     0.4483   -1.8862
            13  O1c O    -0.4172   -2.7483
            14  O3b O    -1.2759   -1.8828
            15  P1b P    -1.9690    1.8828
            16  C1b C     0.6207   -3.0552
            17  O2b O    -1.9621    2.6897
            18  O1c O    -1.9724    1.0759
            19  O3b O    -2.7724    1.8862
            20  C1y C     1.4379   -3.3241
            21  C1y C    -1.4862    3.3448
            22  C1y C     1.6931   -4.1034
            23  O2x O     2.1000   -2.8483
            24  C1y C    -1.7414    4.1138
            25  C1y C    -0.6517    3.3448
            26  C1y C     2.5276   -4.1034
            27  O1a O     1.1862   -4.7966
            28  C1y C     2.7621   -3.3345
            29  O2x O    -1.0862    4.5897
            30  C1b C    -2.5103    4.3586
            31  C1y C    -0.4138    4.1034
            32  O1a O    -0.1655    2.6793
            33  O1a O     3.0207   -4.7690
            34  R   R     3.5828   -3.0621
            35  O1a O    -3.1103    3.8138
            36  R   R     0.3724    4.3448
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   21  17 1 #Down
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1 #Down
            33   28  34 1 #Up
            34   30  35 1
            35   31  36 1 #Up
            36    5   7 1
            37   26  28 1
            38   29  31 1


entry: C02522
formula: C6H12O5
name:
--- 
- 6-Deoxy-D-glucose
- D-Quinovose
- D-Chinovose
- D-Glucomethylose
- Isorhamnose
- D-Epifucose
- Isorhodeose

kcf:
ATOM        11
            1   C1y C    -0.0034   -0.6759
            2   C1y C    -0.7207   -0.2621
            3   C1y C     0.7172   -0.2621
            4   O1a O    -0.0034   -1.5000
            5   C1y C    -0.7207    0.5655
            6   O1a O    -1.4241   -0.6759
            7   C1y C     0.7172    0.5655
            8   O1a O     1.4310   -0.6759
            9   O2x O    -0.0034    0.9724
            10  C1a C    -1.4241    0.9724
            11  O1a O     1.4310    0.9724
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Either
            11    7   9 1


entry: C02525
name: --- - Aliphatic alcohol
formula: HOR
kcf:
ATOM        2
            1   O1a O    19.0169  -14.4212
            2   R   R    17.6631  -15.2588
BOND        1
            1     1   2 1


entry: C02526
name: --- - Biphenyl-2,3-diol - 2,3-Dihydroxybiphenyl - 3-Phenylcatechol
formula: C12H10O2
kcf:
ATOM        14
            1   C8y C     0.2793   -0.0483
            2   C8y C    -0.3690   -0.4241
            3   C8y C     0.2793    0.6966
            4   C8x C     0.9310   -0.4207
            5   C8x C    -0.3690   -1.1828
            6   C8x C    -1.0276   -0.0483
            7   C8y C     0.9241    1.0759
            8   O1a O    -0.3724    1.0690
            9   C8x C     1.5655   -0.0690
            10  C8x C    -1.0276   -1.5655
            11  C8x C    -1.6759   -0.4241
            12  C8x C     1.5759    0.7034
            13  O1a O     0.9690    1.8241
            14  C8x C    -1.6759   -1.1828
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     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 2
            12    7  13 1
            13   10  14 2
            14    9  12 1
            15   11  14 1


entry: C02527
name: --- - Butanoylphosphate - Butanoyl phosphate
formula: C4H9O5P
kcf:
ATOM        10
            1   P1b P    16.0224  -14.4292
            2   O7a O    17.4365  -14.4035
            3   O1c O    14.6211  -14.4292
            4   O1c O    16.0224  -13.0280
            5   O3b O    16.0158  -15.8241
            6   C7a C    18.6450  -15.1108
            7   C1b C    19.8598  -14.4164
            8   O7a O    18.6321  -16.5055
            9   C1b C    21.0617  -15.1236
            10  C1a C    22.2768  -14.4292
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 2
            8     7   9 1
            9     9  10 1


entry: C02528
formula: C24H40O4
name:
--- 
- Chenodeoxycholate
- Chenodeoxycholic acid
- 3alpha,7alpha-Dihydroxy-5beta-cholanic acid
- Chenodiol

kcf:
ATOM        28
            1   C1y C    21.6230  -16.1922
            2   C1y C    20.4289  -16.8853
            3   C1z C    21.6289  -14.8060
            4   C1x C    24.0169  -16.1980
            5   C1y C    19.2409  -16.2039
            6   C1y C    20.4406  -18.2658
            7   C1y C    22.8286  -14.1187
            8   C1x C    20.4232  -14.1245
            9   C1a C    21.6230  -13.4548
            10  C1x C    24.0285  -14.8118
            11  C1z C    18.0759  -16.9145
            12  C1x C    19.2292  -14.8234
            13  C1x C    19.2466  -18.9414
            14  O1a O    21.6346  -18.9588
            15  C1c C    22.8345  -12.7675
            16  C1y C    18.0526  -18.2598
            17  C1x C    16.8702  -16.2213
            18  C1a C    18.0468  -15.5457
            19  C1b C    24.0052  -12.0918
            20  C1a C    21.6696  -12.0859
            21  C1x C    16.8702  -18.9471
            22  C1x C    15.7054  -16.8969
            23  C1b C    25.1700  -12.7732
            24  C1y C    15.7054  -18.2598
            25  C6a C    26.3407  -12.1092
            26  O1a O    14.4939  -18.9530
            27  O6a O    27.5057  -12.7849
            28  O6a O    26.3407  -10.7580
BOND        31
            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    7  10 1
            29    8  12 1
            30   13  16 1
            31   22  24 1


entry: C02530
name: --- - Cholesterol ester
formula: C28H45O2R
kcf:
ATOM        31
            1   C1y C     0.0379   -0.7138
            2   C1y C    -0.6241   -0.3345
            3   C1y C     0.7034   -0.3241
            4   C1x C     0.0414   -1.4793
            5   C1z C    -1.2828   -0.7172
            6   C1x C    -0.6310    0.4345
            7   C1z C     0.7034    0.4414
            8   C1x C     2.0310   -0.3310
            9   C2x C    -0.6207   -1.8586
            10  C2y C    -1.2828   -1.4759
            11  C1x C    -1.9414   -0.3448
            12  C1a C    -1.2862    0.0310
            13  C1x C     0.0345    0.8241
            14  C1y C     1.3724    0.8276
            15  C1a C     0.7000    1.1931
            16  C1x C     2.0345    0.4379
            17  C1x C    -1.9414   -1.8586
            18  C1x C    -2.5897   -0.7172
            19  C1c C     1.3724    1.5759
            20  C1y C    -2.5897   -1.4759
            21  C1b C     2.0241    1.9483
            22  C1a C     0.7276    1.9552
            23  O7a O    -3.2414   -1.8483
            24  C1b C     2.6724    1.5724
            25  C7a C    -3.8897   -1.4690
            26  C1b C     3.3241    1.9448
            27  O7a O    -3.8862   -0.7207
            28  R   R    -4.5414   -1.8414
            29  C1c C     3.9724    1.5690
            30  C1a C     3.9690    0.8172
            31  C1a C     4.6241    1.9414
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   14  19 1
            19   17  20 1
            20   19  21 1
            21   19  22 1
            22   20  23 1 #Down
            23   21  24 1
            24   23  25 1
            25   24  26 1
            26   25  27 2
            27   25  28 1
            28   26  29 1
            29   29  30 1
            30   29  31 1
            31    7  13 1
            32    9  10 2
            33   14  16 1
            34   18  20 1


entry: C02532
name: --- - D-O-Phosphoserine
formula: C3H8NO6P
kcf:
ATOM        11
            1   P1b P    16.0468  -15.0035
            2   O2b O    17.4170  -15.0035
            3   O1c O    14.6831  -14.9971
            4   O1c O    15.9957  -16.3701
            5   O3b O    15.9957  -13.5829
            6   C1b C    18.5923  -14.3246
            7   C1c C    19.7801  -15.0035
            8   C6a C    20.9679  -14.3246
            9   N1a N    19.7801  -16.3798
            10  O6a O    22.1559  -15.0097
            11  O6a O    20.9679  -12.9671
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1 #Down
            9     8  10 1
            10    8  11 2


entry: C02533
name: --- - Dehydrovomifoliol
formula: C13H18O3
kcf:
ATOM        16
            1   C1z C    17.7520  -14.7816
            2   C1z C    16.5962  -14.0885
            3   C2y C    17.7520  -16.1936
            4   C2b C    19.0286  -14.0822
            5   O1a O    18.9457  -15.5512
            6   C1x C    15.3831  -14.7816
            7   C1a C    17.5717  -12.8837
            8   C1a C    15.7438  -12.9456
            9   C2x C    16.5962  -16.9059
            10  C1a C    18.8886  -16.8931
            11  C2b C    20.3050  -14.7753
            12  C5x C    15.3831  -16.1936
            13  C5a C    21.4415  -14.0756
            14  O5x O    14.1767  -16.8867
            15  C1a C    22.6545  -14.7687
            16  O5a O    21.4415  -12.8866
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     2   8 1
            8     3   9 2
            9     3  10 1
            10    4  11 2
            11    6  12 1
            12   11  13 1
            13   12  14 2
            14   13  15 1
            15   13  16 2
            16    9  12 1


entry: C02534
name: --- - Dialkyl phosphate
formula: PHO4R2
kcf:
ATOM        7
            1   P1b P     0.0000    0.0000
            2   O2b O     0.8276    0.0000
            3   O2b O    -0.8276    0.0000
            4   O1c O     0.0000   -0.8276
            5   O3b O     0.0000    0.8276
            6   R   R     1.6517    0.0000
            7   R   R    -1.6517    0.0000
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     3   7 1


entry: C02535
name: --- - Dimethyl selenide
formula: C2H6Se
kcf:
ATOM        3
            1   Z   Se   18.1578  -15.2154
            2   C1a C    20.0111  -14.2858
            3   C1a C    16.7810  -14.2487
BOND        2
            1     1   2 1
            2     1   3 1


entry: C02536
name: --- - Dolichyl palmitate
formula: C26H50O2(C5H8)n
kcf:
ATOM        33
            1   C1c C    -0.9241    0.3103
            2   C1b C    -1.5310   -0.0379
            3   C1b C    -0.3172   -0.0379
            4   C1a C    -0.9241    1.0138
            5   C1b C    -2.2310    0.3103
            6   C1b C     0.2897    0.3103
            7   C2b C    -2.8379   -0.0379
            8   O7a O     0.8931   -0.0379
            9   C2c C    -3.4448    0.3103
            10  C7a C     1.5000    0.3103
            11  C1b C    -4.0517   -0.0379
            12  C1a C    -3.4448    1.0138
            13  C1b C     2.1069   -0.0379
            14  O7a O     1.5000    1.0138
            15  C1b C    -4.7069    0.3103
            16  C1b C     2.7138    0.3103
            17  C2b C    -5.3138   -0.0379
            18  C1b C     3.3207   -0.0379
            19  C2c C    -5.9207    0.3103
            20  C1b C     3.9276    0.3103
            21  C1a C    -6.5276   -0.0379
            22  C1a C    -5.9207    1.0138
            23  C1b C     4.5345   -0.0379
            24  C1b C     5.1414    0.3103
            25  C1b C     5.7483   -0.0379
            26  C1b C     5.7483   -0.7379
            27  C1b C     5.1414   -1.0897
            28  C1b C     4.5345   -0.7379
            29  C1b C     3.9276   -1.0897
            30  C1b C     3.3207   -0.7379
            31  C1b C     2.7138   -1.0897
            32  C1b C     2.1069   -0.7379
            33  C1a C     1.5000   -1.0897
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 2
            9     8  10 1
            10    9  11 1
            11    9  12 1
            12   10  13 1
            13   10  14 2
            14   11  15 1
            15   13  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 1
            20   19  21 1
            21   19  22 1
            22   20  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1


entry: C02537
name: --- - Estradiol-17alpha - 17alpha-Estradiol
formula: C18H24O2
kcf:
ATOM        20
            1   C8x C    26.6014  -16.3118
            2   C8y C    26.6014  -17.7120
            3   C8x C    27.8140  -18.4121
            4   C8y C    29.0266  -17.7120
            5   C8y C    29.0266  -16.3118
            6   C8x C    27.8140  -15.6118
            7   C1x C    30.2391  -18.4121
            8   C1x C    31.4517  -17.7120
            9   C1y C    31.4517  -16.3118
            10  C1y C    30.2391  -15.6118
            11  C1y C    32.6643  -15.6118
            12  C1z C    32.6643  -14.2116
            13  C1x C    31.4517  -13.5115
            14  C1x C    30.2391  -14.2116
            15  C1x C    33.9960  -16.0444
            16  C1x C    34.8190  -14.9117
            17  C1y C    33.9960  -13.7789
            18  O1a O    25.3889  -18.4121
            19  C1a C    32.6643  -12.8114
            20  O1a O    34.4274  -12.4513
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 1
            22   12  19 1 #Up
            23   17  20 1 #Down


entry: C02538
name: --- - Estrone 3-sulfate
formula: C18H22O5S
kcf:
ATOM        24
            1   C1y C    20.9217  -15.2100
            2   C1y C    19.7410  -14.5273
            3   C1y C    22.1084  -14.5850
            4   C1x C    20.9340  -16.5750
            5   C8y C    18.5666  -15.2160
            6   C1x C    19.7656  -13.1068
            7   C1z C    22.1145  -13.1437
            8   C1x C    24.4819  -14.5273
            9   C1x C    19.7533  -17.2452
            10  C8y C    18.5666  -16.5688
            11  C8x C    17.3982  -14.5457
            12  C1x C    20.9154  -12.4673
            13  C5x C    23.3014  -12.4613
            14  C1a C    22.1353  -11.7234
            15  C1x C    24.4881  -13.1560
            16  C8x C    17.3982  -17.2514
            17  C8x C    16.2360  -15.2160
            18  O5x O    23.2951  -11.0285
            19  C8y C    16.2360  -16.5688
            20  O2a O    15.0739  -17.2329
            21  S4a S    13.7333  -17.2268
            22  O1d O    13.7333  -15.8924
            23  O3c O    12.3991  -17.2268
            24  O3c O    13.7272  -18.5672
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     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    7  14 1
            14    8  15 1
            15   10  16 1
            16   11  17 2
            17   13  18 2
            18   16  19 2
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 2
            23   21  24 2
            24    7  12 1
            25    9  10 1
            26   13  15 1
            27   17  19 1


entry: C02539
name: --- - Fenprofen calcium
formula: (C15H13O3)2. Ca
kcf:
ATOM        37
            1   C8y C    -2.7034    1.0000
            2   C8x C    -2.7069    0.1759
            3   O2a O    -3.4172    1.4138
            4   C8x C    -1.9897    1.4138
            5   C8y C    -1.9931   -0.2379
            6   C8y C    -4.1310    1.0000
            7   C8x C    -1.2759    1.0000
            8   C8x C    -1.2759    0.1759
            9   C1c C    -1.9931   -1.0621
            10  C8x C    -4.1310    0.1759
            11  C8x C    -4.8448    1.4138
            12  C6a C    -1.2793   -1.4759
            13  C1a C    -2.7069   -1.4724
            14  C8x C    -4.8448   -0.2379
            15  C8x C    -5.5586    1.0000
            16  O6a O    -0.5655   -1.0621
            17  O0  O    -1.2793   -2.3000 #-
            18  C8x C    -5.5586    0.1759
            19  C8y C     2.7276    1.0517
            20  C8x C     2.7310    0.2276
            21  O2a O     3.4414    1.4655
            22  C8x C     2.0138    1.4655
            23  C8y C     2.0172   -0.1862
            24  C8y C     4.1552    1.0517
            25  C8x C     1.3000    1.0517
            26  C8x C     1.3000    0.2276
            27  C1c C     2.0172   -1.0103
            28  C8x C     4.1552    0.2276
            29  C8x C     4.8690    1.4655
            30  C6a C     1.3035   -1.4241
            31  C1a C     2.7310   -1.4207
            32  C8x C     4.8690   -0.1862
            33  C8x C     5.5828    1.0517
            34  O6a O     0.5897   -1.0103
            35  O0  O     1.3035   -2.2483 #-
            36  C8x C     5.5828    0.2276
            37  Z   Ca   -0.4207   -3.1276 #2+
BOND        38
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    6  11 2
            11    9  12 1
            12    9  13 1
            13   10  14 2
            14   11  15 1
            15   12  16 2
            16   12  17 1
            17   14  18 1
            18   19  20 2
            19   19  21 1
            20   19  22 1
            21   20  23 1
            22   21  24 1
            23   22  25 2
            24   23  26 2
            25   23  27 1
            26   24  28 1
            27   24  29 2
            28   27  30 1
            29   27  31 1
            30   28  32 2
            31   29  33 1
            32   30  34 2
            33   30  35 1
            34   32  36 1
            35    7   8 1
            36   15  18 2
            37   25  26 1
            38   33  36 2


entry: C02543
name: --- - Glycerone sulfate - Dihydroxyacetone sulfate
formula: C3H6O6S
kcf:
ATOM        10
            1   S4a S    19.0755  -16.2695
            2   O2a O    17.7179  -16.2628
            3   O1d O    19.1150  -14.9315
            4   O3c O    19.1192  -17.6706
            5   O3c O    20.4390  -16.2497
            6   C1b C    16.4811  -15.5523
            7   C5a C    16.4811  -14.1247
            8   C1b C    16.4811  -12.6971
            9   O5a O    17.9087  -14.1247
            10  O1a O    17.7179  -11.9801
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     7   8 1
            8     7   9 2
            9     8  10 1


entry: C02546
name: --- - Glycyl amino acid
formula: C4H7N2O3R
kcf:
ATOM        10
            1   N1b N    17.7432  -15.2131
            2   C1c C    19.4974  -14.4946
            3   C5a C    16.3540  -14.4227
            4   C6a C    20.6110  -15.1652
            5   R   R    19.5213  -13.1895
            6   C1b C    15.1506  -14.8478
            7   O5a O    16.3540  -13.1535
            8   O6a O    20.5810  -16.4703
            9   O6a O    21.7486  -14.5426
            10  N1a N    15.1387  -16.2008
BOND        9
            1     2   1 1 #Up
            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     4   9 2
            9     6  10 1


entry: C02548
name: --- - 2-(2-Aminoethyl)indole
formula: C10H12N2
kcf:
ATOM        12
            1   C8y C    16.7282  -14.0682
            2   C8y C    16.7282  -15.3980
            3   C8x C    19.0313  -14.0682
            4   C8x C    15.5796  -13.4092
            5   N4x N    17.8827  -16.0691
            6   C8x C    15.5796  -16.0691
            7   C8y C    19.0313  -15.3980
            8   C8x C    14.4371  -14.0682
            9   C8x C    14.4371  -15.3980
            10  C1b C    20.1738  -16.0509
            11  C1b C    21.3103  -15.3921
            12  N1a N    22.4468  -16.0509
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     4   8 2
            8     6   9 2
            9     7  10 1
            10   10  11 1
            11   11  12 1
            12    5   7 1
            13    8   9 1


entry: C02549
name: --- - Kievitone hydrate
formula: C20H22O7
kcf:
ATOM        27
            1   C8y C     3.9897  -11.0219
            2   C8y C     3.9897  -11.8555
            3   C5x C     4.7073  -10.5940
            4   C8y C     3.2643  -10.6085
            5   C8y C     3.2643  -12.2758
            6   O2x O     4.7184  -12.2723
            7   C1y C     5.4361  -11.0108
            8   O5x O     4.7039   -9.7707
            9   C8x C     2.5495  -11.0219
            10  O1a O     3.2609   -9.7852
            11  C8y C     2.5495  -11.8555
            12  C1b C     3.2609  -13.0990
            13  C1x C     5.4471  -11.8589
            14  C8y C     6.1510  -10.5974
            15  O1a O     1.8352  -12.2654
            16  C1b C     2.5460  -13.5124
            17  C8x C     6.8728  -11.0073
            18  C8y C     6.1510   -9.7776
            19  C1d C     2.5426  -14.3357
            20  C8x C     7.5836  -10.5940
            21  C8x C     6.8583   -9.3573
            22  C1a C     1.8241  -14.7456
            23  C1a C     2.8124  -15.0154
            24  O1a O     3.2574  -14.7490
            25  C8y C     7.5767   -9.7672
            26  O1a O     8.2883   -9.3504
            27  O1a O     5.4371   -9.3758
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14   11  15 1
            15   12  16 1
            16   14  17 1
            17   14  18 2
            18   16  19 1
            19   17  20 2
            20   18  21 1
            21   19  22 1
            22   19  23 1
            23   19  24 1
            24   20  25 1
            25   25  26 1
            26    7  13 1
            27    9  11 2
            28   21  25 2
            29   18  27 1


entry: C02553
name: --- - L-Seryl-tRNA(Ser)
formula: C13H22NO12PR2(C5H8O6PR)n
kcf:
ATOM        42
            1   C1y C    -0.1172    1.0724
            2   C1y C     0.1241    0.3345
            3   O2x O     0.5034    1.5207
            4   C1b C    -0.8897    1.3207
            5   C1y C     0.9138    0.3345
            6   O2b O    -0.3483   -0.3276
            7   C1y C     1.1345    1.0586
            8   O2b O    -1.0586    2.4276
            9   O1a O     1.3759   -0.2931
            10  P1b P    -0.3517   -1.1379
            11  R   R     1.8793    1.2966
            12  P1b P    -1.8207    2.4241
            13  O2b O     0.4621   -1.1379
            14  O1c O    -0.3552   -1.9517
            15  O3b O    -1.1655   -1.1345
            16  O2b O    -1.8138    3.1862
            17  O1c O    -1.8241    1.6586
            18  O3b O    -2.5828    2.4276
            19  C1b C     0.6241   -2.2448
            20  C1y C    -1.3655    3.8069
            21  C1y C     1.3966   -2.4966
            22  C1y C    -1.6069    4.5310
            23  C1y C    -0.5793    3.8069
            24  C1y C     1.6379   -3.2345
            25  O2x O     2.0241   -2.0483
            26  O2x O    -0.9862    4.9828
            27  C1b C    -2.3310    4.7621
            28  C1y C    -0.3517    4.5241
            29  O1a O    -0.1172    3.1793
            30  C1y C     2.4276   -3.2345
            31  O7a O     1.1586   -3.8862
            32  C1y C     2.6517   -2.5069
            33  O1a O    -2.9000    4.2483
            34  R   R     0.3931    4.7483
            35  O1a O     2.8931   -3.8586
            36  C7a C     0.3828   -3.8034
            37  R   R     3.4241   -2.2483
            38  C1c C    -0.0759   -4.4310
            39  O7a O     0.0690   -3.0897
            40  C1b C    -0.8517   -4.3483
            41  N1a N     0.2379   -5.1448
            42  O1a O    -1.3138   -4.9759
BOND        44
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1 #Down
            9     6  10 1
            10    7  11 1 #Up
            11    8  12 1
            12   10  13 1
            13   10  14 1
            14   10  15 2
            15   12  16 1
            16   12  17 1
            17   12  18 2
            18   13  19 1
            19   20  16 1 #Down
            20   21  19 1 #Up
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Up
            27   23  28 1
            28   23  29 1 #Down
            29   24  30 1
            30   24  31 1 #Down
            31   25  32 1
            32   27  33 1
            33   28  34 1 #Up
            34   30  35 1 #Down
            35   31  36 1
            36   32  37 1 #Up
            37   36  38 1
            38   36  39 2
            39   38  40 1
            40   38  41 1 #Up
            41   40  42 1
            42    5   7 1
            43   26  28 1
            44   30  32 1


entry: C02554
name: --- - L-Valyl-tRNA(Val)
formula: C20H30N6O11PR(C5H8O6PR)n
kcf:
ATOM        52
            1   C1c C     6.0650  -20.5345
            2   C1c C     6.7822  -20.1242
            3   C7a C     5.3478  -20.1139
            4   N1a N     6.0616  -21.3621
            5   C1a C     7.4926  -20.5414
            6   C1a C     6.7857  -19.3001
            7   O7a O     4.6340  -20.5242
            8   O7a O     5.3512  -19.2932
            9   N4y N     5.8706  -17.3092
            10  C8y C     6.5009  -17.7431
            11  C8x C     6.1568  -16.4858
            12  C8y C     7.2319  -17.2092
            13  N5x N     6.5802  -18.5802
            14  N5x N     7.0113  -16.4893
            15  C8y C     7.9726  -17.5327
            16  C8x C     7.3622  -18.9285
            17  N5x N     8.0691  -18.4113
            18  N1a N     8.6236  -17.0431
            19  C1y C     1.3777  -15.0204
            20  C1y C     1.1260  -14.2659
            21  C1y C     2.1839  -15.0204
            22  O2b O     0.8087  -16.0542
            23  O2x O     1.7674  -13.7970
            24  C1b C     0.7398  -13.4598
            25  C1y C     2.4142  -14.2763
            26  O1a O     2.6598  -15.6617
            27  P1b P     0.8087  -16.8534
            28  O2b O    -0.0526  -13.4598
            29  R   R     3.1755  -14.0391
            30  O2b O     2.3970  -16.8603
            31  O1c O     0.8087  -17.6424
            32  O3b O     0.0198  -16.8534
            33  P1b P    -1.3719  -13.4598
            34  C1b C     3.2893  -16.8603
            35  O2b O    -1.3719  -12.6674
            36  O1c O    -1.3719  -14.2556
            37  O3b O    -2.1642  -13.4598
            38  C1y C     3.8342  -17.6561
            39  C1y C    -1.3719  -11.8750
            40  C1y C     4.0783  -18.4107
            41  O2x O     4.4714  -17.1906
            42  C1y C    -1.6201  -11.1171
            43  C1y C    -0.5622  -11.8750
            44  C1y C     4.8914  -18.4107
            45  O1a O     3.6384  -19.1018
            46  C1y C     5.1232  -17.6665
            47  O2x O    -0.9829  -10.6609
            48  C1b C    -1.9953  -10.3609
            49  C1y C    -0.3277  -11.1275
            50  O1a O    -0.0905  -12.5122
            51  O1a O    -2.7842  -10.3609
            52  R   R     0.4336  -10.8895
BOND        56
            1    15  17 2
            2    15  18 1
            3    12  14 1
            4    16  17 1
            5     1   3 1
            6     1   4 1 #Down
            7     2   5 1
            8     2   6 1
            9     3   7 2
            10    3   8 1
            11    1   2 1
            12    9  10 1
            13    9  11 1
            14   10  12 2
            15   10  13 1
            16   11  14 2
            17   12  15 1
            18   13  16 2
            19   19  20 1
            20   19  21 1
            21   19  22 1 #Down
            22   20  23 1
            23   20  24 1 #Up
            24   21  25 1
            25   21  26 1 #Down
            26   22  27 1
            27   24  28 1
            28   25  29 1 #Up
            29   27  30 1
            30   27  31 1
            31   27  32 2
            32   28  33 1
            33   30  34 1
            34   33  35 1
            35   33  36 1
            36   33  37 2
            37   38  34 1 #Up
            38   39  35 1 #Down
            39   38  40 1
            40   38  41 1
            41   39  42 1
            42   39  43 1
            43   40  44 1
            44   40  45 1 #Down
            45   41  46 1
            46   42  47 1
            47   42  48 1 #Up
            48   43  49 1
            49   43  50 1 #Down
            50   44   8 1 #Down
            51   46   9 1 #Up
            52   48  51 1
            53   49  52 1 #Up
            54   23  25 1
            55   44  46 1
            56   47  49 1


entry: C02555
name: --- - Luciferyl sulfate
formula: C26H21N3O5S
kcf:
ATOM        35
            1   N4y N    20.6675  -15.6710
            2   C8y C    21.8595  -16.3586
            3   C8y C    20.6990  -14.3284
            4   C8x C    19.4881  -16.3712
            5   C8y C    21.8407  -17.7209
            6   N5x N    23.0515  -15.6584
            7   C8y C    23.0453  -14.2773
            8   O2a O    19.7404  -13.2680
            9   C8y C    19.4881  -17.7335
            10  N5x N    20.6801  -18.4146
            11  C1b C    23.0326  -18.4020
            12  C1b C    23.9851  -13.3250
            13  S4a S    18.3655  -13.2680
            14  C8y C    18.3024  -18.4211
            15  C8y C    24.2184  -17.7147
            16  C8y C    25.3852  -13.3250
            17  O1d O    18.3655  -11.8995
            18  O3c O    16.9968  -13.2680
            19  O3c O    18.3655  -14.6431
            20  C8x C    18.3024  -19.8086
            21  C8x C    17.1039  -17.7335
            22  C8x C    25.4104  -18.3958
            23  C8x C    24.2184  -16.3522
            24  C8x C    26.0601  -14.5169
            25  C8x C    26.0854  -12.1518
            26  C8x C    17.1039  -20.5087
            27  C8x C    15.9120  -18.4211
            28  C8x C    26.5323  -17.7209
            29  C8x C    25.3978  -15.6584
            30  C8x C    27.4349  -14.5422
            31  C8x C    27.4539  -12.1580
            32  C8y C    15.9120  -19.8086
            33  C8x C    26.5898  -16.3398
            34  C8x C    28.1287  -13.3502
            35  O1a O    14.7200  -20.4897
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   13  17 1
            17   13  18 2
            18   13  19 2
            19   14  20 2
            20   14  21 1
            21   15  22 1
            22   15  23 2
            23   16  24 1
            24   16  25 2
            25   20  26 1
            26   21  27 2
            27   22  28 2
            28   23  29 1
            29   24  30 2
            30   25  31 1
            31   26  32 2
            32   28  33 1
            33   30  34 1
            34   32  35 1
            35    6   7 1
            36    9  10 1
            37   27  32 1
            38   29  33 2
            39   31  34 2


entry: C02557
name: --- - Methylmalonyl-CoA - Methylmalonyl coenzyme A - 2-Methylmalonyl-CoA
formula: C25H40N7O19P3S
kcf:
ATOM        55
            1   N4y N     0.6172    2.8000
            2   C1y C     0.3069    1.4966
            3   C8y C    -0.6931    2.8000
            4   C8x C     0.6172    3.5586
            5   C1y C     0.0793    0.7931
            6   O2x O    -0.3138    1.9448
            7   C8y C    -0.6931    3.5586
            8   N5x N    -1.3517    2.4172
            9   N5x N    -0.0379    3.9414
            10  C1y C    -0.6862    0.7931
            11  O1a O     0.5207    0.1862
            12  C1y C    -0.9241    1.5069
            13  C8y C    -1.3517    3.9345
            14  C8x C    -2.0035    2.8000
            15  O2b O    -1.0724    0.2552
            16  C1b C    -1.6276    1.7276
            17  N5x N    -2.0035    3.5586
            18  N1a N    -1.3552    4.6828
            19  P1b P    -1.8690    0.2586
            20  O2b O    -2.6517    1.2448
            21  O1c O    -1.8103    0.9724
            22  O1c O    -2.6034    0.2414
            23  O3b O    -1.8759   -0.4931
            24  P1b P    -3.8483    1.2310
            25  O2c O    -3.8517   -0.3586
            26  O1c O    -3.8448    1.9897
            27  O3b O    -4.6034    1.2448
            28  P1b P    -3.8448   -1.8862
            29  O2b O    -3.0655   -1.8724
            30  O1c O    -3.8586   -2.7724
            31  O3b O    -4.6000   -1.8724
            32  C1b C    -2.4172   -1.4966
            33  C1d C    -1.7690   -1.8724
            34  C1c C    -1.1207   -1.4966
            35  C1a C    -1.7759   -2.5379
            36  C1a C    -1.7828   -1.0966
            37  C5a C    -0.4690   -1.8724
            38  O1a O    -1.1207   -0.7483
            39  N1b N     0.1793   -1.4966
            40  O5a O    -0.4690   -2.6207
            41  C1b C     0.8310   -1.8724
            42  C1b C     1.4793   -1.4966
            43  C5a C     2.1276   -1.8724
            44  N1b N     2.7793   -1.4966
            45  O5a O     2.1276   -2.6207
            46  C1b C     3.4276   -1.8724
            47  C1b C     4.0759   -1.4966
            48  S2a S     4.7276   -1.8724
            49  C5a C     5.3759   -1.4966
            50  C1c C     6.0241   -1.8724
            51  O5a O     5.3759   -0.7448
            52  C6a C     6.6759   -1.4966
            53  C1a C     6.0241   -2.6207
            54  O6a O     7.3241   -1.8724
            55  O6a O     6.6724   -0.7448
BOND        57
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   50  53 1
            53   52  54 1
            54   52  55 2
            55    7   9 1
            56   10  12 1
            57   14  17 1


entry: C02558
name: --- - N-Acetylarylamine
formula: C8H9NO
kcf:
ATOM        10
            1   C8y C    17.8578  -15.1071
            2   C8x C    16.6488  -15.8081
            3   C8x C    19.0859  -15.8081
            4   N1b N    17.8512  -13.7054
            5   C8x C    16.6488  -17.2227
            6   C8x C    19.0859  -17.2227
            7   C5a C    19.0538  -13.0173
            8   C8x C    17.8578  -17.9364
            9   C1a C    20.2626  -13.7182
            10  O5a O    19.0538  -11.6670
BOND        10
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     7   9 1
            9     7  10 2
            10    6   8 1


entry: C02560
name: --- - N-Acetylimidazole
formula: C5H6N2O
kcf:
ATOM        8
            1   N4y N     0.0000    0.0276
            2   C5a C     0.0000    0.8517
            3   C8x C    -0.6724   -0.4586
            4   C8x C     0.6690   -0.4586
            5   C1a C     0.7172    1.2655
            6   O5a O    -0.7138    1.2655
            7   C8x C    -0.4172   -1.2483
            8   N5x N     0.4138   -1.2483
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 2
            8     7   8 1


entry: C02562
name: --- - N-Acyl-L-arginine
formula: C7H13N4O3R
kcf:
ATOM        15
            1   C1c C    21.1241  -14.1174
            2   C1b C    20.0057  -13.3697
            3   N1b N    21.1055  -15.7011
            4   C6a C    22.3784  -13.6725
            5   C1b C    18.7454  -13.8208
            6   C5a C    22.2671  -16.3870
            7   O6a O    23.4780  -14.4510
            8   O6a O    22.3784  -12.4140
            9   C1b C    17.5714  -13.1720
            10  O5a O    23.4348  -15.7258
            11  R   R    22.2485  -17.7276
            12  N1b N    15.7241  -13.9135
            13  C2c C    14.5501  -13.2586
            14  N1a N    13.4195  -13.9072
            15  N2a N    14.5254  -11.8744
BOND        14
            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 2
            10    6  11 1
            11    9  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 2


entry: C02564
name: --- - N-Feruloylglycine
formula: C12H13NO5
kcf:
ATOM        18
            1   C8y C    20.6948  -14.7184
            2   C8x C    21.8994  -14.0227
            3   C8x C    20.6948  -16.1227
            4   C2b C    19.4773  -14.0164
            5   C8y C    23.1168  -14.7184
            6   C8x C    21.9059  -16.8315
            7   C2b C    18.2661  -14.7184
            8   C8y C    23.1168  -16.1164
            9   O2a O    24.3280  -14.0098
            10  C5a C    17.0550  -14.0164
            11  O1a O    24.3345  -16.8186
            12  C1a C    25.7118  -14.5750
            13  N1b N    15.2448  -14.6919
            14  O5a O    17.0550  -12.6884
            15  C1b C    14.0531  -13.8415
            16  C6a C    12.9258  -14.6339
            17  O6a O    12.9193  -16.0382
            18  O6a O    11.8178  -13.8415
BOND        18
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 2
            7     5   8 2
            8     5   9 1
            9     7  10 1
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   10  14 2
            14   13  15 1
            15   15  16 1
            16   16  17 1
            17   16  18 2
            18    6   8 1


entry: C02565
name: --- - N-Methylhydantoin - N-Methylimidazolidine-2,4-dione
formula: C4H6N2O2
kcf:
ATOM        8
            1   C5x C     0.5586    0.2517
            2   N1y N     0.3000   -0.5310
            3   N1x N    -0.1138    0.7414
            4   O5x O     1.3414    0.5069
            5   C1x C    -0.5241   -0.5310
            6   C1a C     0.7862   -1.2000
            7   C5x C    -0.7828    0.2517
            8   O5x O    -1.5655    0.5069
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     7   8 2
            8     5   7 1


entry: C02567
name: --- - N1-Acetylspermine
formula: C12H28N4O
kcf:
ATOM        17
            1   C1b C    17.8105  -14.9847
            2   C1b C    19.0429  -15.6393
            3   N1b N    15.9569  -15.6883
            4   C1b C    20.1869  -14.9602
            5   C1b C    14.9407  -15.0336
            6   C1b C    21.2793  -15.6848
            7   C1b C    13.7968  -15.7128
            8   N1b N    22.8277  -14.9698
            9   C1b C    12.6344  -15.0581
            10  C1b C    23.9201  -15.6883
            11  N1b N    11.4904  -15.7372
            12  C1b C    25.0640  -15.0091
            13  C5a C    10.3280  -15.0826
            14  C1b C    26.2204  -15.6638
            15  C1a C     9.1841  -15.7617
            16  O5a O    10.3525  -13.7612
            17  N1a N    27.3704  -14.9847
BOND        16
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1


entry: C02568
name: --- - N5-Alkylglutamine
formula: C5H9N2O3R
kcf:
ATOM        11
            1   C1b C    19.3911  -14.6712
            2   C1b C    18.1972  -15.1043
            3   C1c C    20.4386  -15.3794
            4   C5a C    17.3897  -14.1152
            5   C6a C    21.6384  -14.9638
            6   N1a N    20.4621  -16.8129
            7   N1b N    15.5696  -14.1677
            8   O5a O    17.8345  -12.8980
            9   O6a O    22.7443  -15.7012
            10  O6a O    21.6384  -13.6880
            11  R   R    14.2702  -12.9326
BOND        10
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Up
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    7  11 1


entry: C02569
name: --- - Neryl diphosphate - Neryl pyrophosphate
formula: C10H20O7P2
kcf:
ATOM        19
            1   O2b O    19.8663  -16.2044
            2   P1b P    21.2630  -16.1981
            3   C1b C    18.6497  -15.5093
            4   O2c O    22.6661  -16.1981
            5   O1c O    21.2630  -14.8014
            6   O3b O    21.2694  -17.6012
            7   C2b C    18.6497  -14.1063
            8   P1b P    24.0626  -16.1981
            9   C2c C    17.4398  -13.4046
            10  O1c O    25.4659  -16.1981
            11  O1c O    24.0626  -14.8014
            12  O3b O    24.0626  -17.6012
            13  C1b C    16.2297  -14.1063
            14  C1a C    17.4398  -12.0081
            15  C1b C    15.0133  -13.4046
            16  C2b C    13.8032  -14.1063
            17  C2c C    12.5932  -13.4046
            18  C1a C    11.3767  -14.1063
            19  C1a C    12.5932  -12.0081
BOND        18
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     7   9 2
            9     8  10 1
            10    8  11 1
            11    8  12 2
            12    9  13 1
            13    9  14 1
            14   13  15 1
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   17  19 1


entry: C02571
name: --- - O-Acetylcarnitine - O-Acetyl-L-carnitine
formula: C9H18NO4
kcf:
ATOM        14
            1   C1b C    19.5379  -16.5764
            2   C1c C    18.3261  -15.8739
            3   N1d N    20.7497  -15.8739 #+
            4   C1b C    17.1142  -16.5764
            5   O7a O    18.3261  -14.4748
            6   C1a C    22.0315  -16.9964
            7   C1a C    22.4988  -15.8681
            8   C1a C    20.6867  -17.8503
            9   C6a C    15.8967  -15.8739
            10  C7a C    19.5379  -13.7723
            11  O6a O    14.6848  -16.5764
            12  O6a O    15.8967  -14.4748
            13  C1a C    20.7497  -14.4748
            14  O7a O    19.5379  -12.3732
BOND        13
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1 #Up
            5     3   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    9  11 1
            11    9  12 2
            12   10  13 1
            13   10  14 2


entry: C02572
name: --- - O-Feruloylquinate
formula: C17H20O9
kcf:
ATOM        26
            1   C1y C    14.1672  -15.8637
            2   C1y C    12.9404  -15.1508
            3   C1y C    15.3745  -15.1508
            4   O7a O    15.3874  -16.5639
            5   C1x C    12.9404  -13.7378
            6   O1a O    11.7263  -15.8445
            7   C1x C    15.3745  -13.7378
            8   O1a O    16.5886  -15.8445
            9   C7a C    16.6015  -17.2575
            10  C1z C    14.1672  -13.0376
            11  C2b C    17.8089  -16.5639
            12  O7a O    16.6015  -18.6577
            13  C6a C    12.9724  -12.3311
            14  O1a O    15.3811  -12.3375
            15  C2b C    19.0164  -17.2575
            16  O6a O    11.7520  -13.0185
            17  O6a O    12.9153  -10.9373
            18  C8y C    20.2305  -16.5639
            19  C8x C    21.4316  -17.2575
            20  C8x C    20.2305  -15.1637
            21  C8y C    22.6455  -16.5639
            22  C8x C    21.4379  -14.4572
            23  C8y C    22.6455  -15.1637
            24  O2a O    23.8531  -17.2641
            25  O1a O    23.8594  -14.4700
            26  C1a C    25.0670  -16.5702
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    9  11 1
            11    9  12 2
            12   10  13 1
            13   10  14 1 #Up
            14   11  15 2
            15   13  16 1
            16   13  17 2
            17   15  18 1
            18   18  19 2
            19   18  20 1
            20   19  21 1
            21   20  22 2
            22   21  23 2
            23   21  24 1
            24   23  25 1
            25   24  26 1
            26    7  10 1
            27   22  23 1


entry: C02574
name: --- - O-Phosphoviomycin
formula: C25H44N13O13P
kcf:
ATOM        52
            1   C1y C     0.4724   -1.8172
            2   C1y C     0.4724   -1.0276
            3   C1x C    -0.2103   -2.2138
            4   N1x N     1.1586   -2.2069
            5   N1x N     1.1586   -0.6345
            6   C5x C    -0.2103   -0.6379
            7   C1y C    -0.2103   -3.0000
            8   C2y C     1.1586   -2.9966
            9   C5x C     1.8379   -1.0241
            10  N1x N    -0.8931   -1.0310
            11  O5x O    -0.2483   -0.0690
            12  N1x N     0.4724   -3.3931
            13  O1a O    -0.8931   -3.3966
            14  N2a N     1.8414   -3.3931
            15  C2y C     2.5241   -0.6310
            16  O5x O     1.8345   -1.8138
            17  C1x C    -1.5724   -0.6379
            18  N1x N     2.5241    0.1552
            19  C2b C     3.2034   -1.0207
            20  C1y C    -1.5724    0.1448
            21  C5x C     1.8379    0.5483
            22  N1b N     3.8897   -0.6276
            23  C5x C    -0.8828    0.5379
            24  N1b N    -2.2483    0.5310
            25  C1y C     1.8379    1.3276
            26  O5x O     1.1517    0.1552
            27  C5a C     4.5690   -1.0172
            28  N1x N    -0.8862    1.3241
            29  O5x O    -0.3586    0.3621
            30  C5a C    -2.9310    0.1379
            31  N1x N     1.1586    1.7241
            32  C1b C     2.5241    1.7276
            33  N1a N     5.2552   -0.6241
            34  O5a O     4.5655   -1.8069
            35  C1y C    -0.2103    1.7207
            36  C1b C    -3.6138    0.5310
            37  O5a O    -2.9276   -0.6517
            38  C5x C     0.4724    1.3276
            39  O1a O     3.2034    1.3345
            40  C1b C    -0.2138    2.5138
            41  C1c C    -4.2966    0.1345
            42  O5x O     0.4690    0.5379
            43  O2b O     0.4690    2.9138
            44  C1b C    -4.9793    0.5276
            45  N1a N    -4.3000   -0.6552
            46  P1b P     0.4655    3.6897
            47  C1b C    -5.6621    0.1310
            48  O1c O    -0.2069    4.0724
            49  O1c O     1.2172    3.4931
            50  O3b O     1.1379    4.0793
            51  C1b C    -6.3345    0.5207
            52  N1a N    -7.0207    0.1276
BOND        53
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 1 #Up
            13    8  14 2
            14    9  15 1
            15    9  16 2
            16   10  17 1
            17   15  18 1
            18   15  19 2
            19   17  20 1
            20   18  21 1
            21   19  22 1
            22   20  23 1
            23   20  24 1 #Down
            24   21  25 1
            25   21  26 2
            26   22  27 1
            27   23  28 1
            28   23  29 2
            29   24  30 1
            30   25  31 1
            31   25  32 1 #Up
            32   27  33 1
            33   27  34 2
            34   28  35 1
            35   30  36 1
            36   30  37 2
            37   31  38 1
            38   32  39 1
            39   35  40 1 #Up
            40   36  41 1
            41   38  42 2
            42   40  43 1
            43   41  44 1
            44   41  45 1 #Up
            45   43  46 1
            46   44  47 1
            47   46  48 1
            48   46  49 1
            49   46  50 2
            50   47  51 1
            51   51  52 1
            52    8  12 1
            53   35  38 1


entry: C02575
name: --- - Pentachlorophenol - PCP
formula: C6HCl5O
kcf:
ATOM        12
            1   C8y C     0.6552    0.3793
            2   C8y C     0.6552   -0.3793
            3   C8y C    -0.0034    0.7552
            4   O1a O     1.3035    0.7552
            5   C8y C    -0.0034   -0.7621
            6   X   Cl    1.3069   -0.7517
            7   C8y C    -0.6517    0.3793
            8   X   Cl   -0.0034    1.5035
            9   C8y C    -0.6517   -0.3793
            10  X   Cl   -0.0034   -1.5103
            11  X   Cl   -1.3000    0.7552
            12  X   Cl   -1.3035   -0.7517
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     5   9 2
            9     5  10 1
            10    7  11 1
            11    9  12 1
            12    7   9 1


entry: C02576
name: --- - Perillyl aldehyde - Perillaldehyde
formula: C10H14O
kcf:
ATOM        11
            1   C1y C    -0.0586   -0.5897
            2   C1x C    -0.7103   -0.2069
            3   C1x C     0.6000   -0.2069
            4   C2c C    -0.0621   -1.3379
            5   C1x C    -0.7103    0.5517
            6   C2x C     0.6000    0.5517
            7   C1a C    -0.7103   -1.7103
            8   C2a C     0.5862   -1.7172
            9   C2y C    -0.0586    0.9276
            10  C4a C    -0.0621    1.6793
            11  O4a O     0.5862    2.0552
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     9  10 1
            10   10  11 2
            11    6   9 2


entry: C02577
name: --- - Phenoxyacetyl-CoA
formula: C29H42N7O18P3S
kcf:
ATOM        58
            1   N4y N     0.1310    2.6897
            2   C1y C    -0.1828    1.3862
            3   C8y C    -1.1828    2.6897
            4   C8x C     0.1310    3.4483
            5   C1y C    -0.4069    0.6828
            6   O2x O    -0.8000    1.8379
            7   C8y C    -1.1828    3.4483
            8   N5x N    -1.8379    2.3069
            9   N5x N    -0.5241    3.8310
            10  C1y C    -1.1724    0.6828
            11  O1a O     0.0310    0.0793
            12  C1y C    -1.4103    1.4000
            13  C8y C    -1.8379    3.8241
            14  C8x C    -2.4897    2.6897
            15  O2b O    -1.5586    0.1448
            16  C1b C    -2.1138    1.6207
            17  N5x N    -2.4897    3.4483
            18  N1a N    -1.8414    4.5724
            19  P1b P    -2.3552    0.1517
            20  O2b O    -3.1379    1.1345
            21  O1c O    -2.2966    0.8655
            22  O1c O    -3.0897    0.1345
            23  O3b O    -2.3621   -0.6034
            24  P1b P    -4.3345    1.1207
            25  O2c O    -4.3345   -0.4655
            26  O1c O    -4.3310    1.8793
            27  O3b O    -5.0897    1.1345
            28  P1b P    -4.3310   -1.9931
            29  O2b O    -3.5517   -1.9793
            30  O1c O    -4.3448   -2.8828
            31  O3b O    -5.0862   -1.9828
            32  C1b C    -2.9035   -1.6069
            33  C1d C    -2.2552   -1.9793
            34  C1c C    -1.2483   -1.5586
            35  C1a C    -2.2414   -2.7000
            36  C1a C    -2.2414   -1.2310
            37  C5a C    -0.5966   -1.9345
            38  O1a O    -1.2483   -0.8103
            39  N1b N     0.0517   -1.5586
            40  O5a O    -0.5966   -2.6828
            41  C1b C     0.7000   -1.9345
            42  C1b C     1.3483   -1.5586
            43  C5a C     2.0000   -1.9345
            44  N1b N     2.6483   -1.5586
            45  O5a O     2.0000   -2.6828
            46  C1b C     3.2966   -1.9345
            47  C1b C     3.9448   -1.5621
            48  S2a S     4.5966   -1.9345
            49  C5a C     5.2414   -1.5586
            50  C1b C     5.8931   -1.9310
            51  O5a O     5.2414   -0.8069
            52  O2a O     6.5414   -1.5552
            53  C8y C     6.5379   -0.8034
            54  C8x C     7.1862   -0.4276
            55  C8x C     5.8793   -0.4276
            56  C8x C     7.1862    0.3276
            57  C8x C     5.8793    0.3276
            58  C8x C     6.5379    0.7103
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   53  54 2
            54   53  55 1
            55   54  56 1
            56   55  57 2
            57   56  58 2
            58    7   9 1
            59   10  12 1
            60   14  17 1
            61   57  58 1


entry: C02578
name: --- - Phenylgalactoside
formula: C12H16O6
kcf:
ATOM        18
            1   C1y C    18.4215  -13.3904
            2   C1y C    18.4215  -14.7990
            3   O2x O    17.1986  -12.6989
            4   O2a O    19.6253  -12.6926
            5   C1y C    17.1986  -15.5098
            6   O1a O    19.6253  -15.4970
            7   C1y C    15.9948  -13.3904
            8   C8y C    20.8354  -13.3841
            9   C1y C    15.9948  -14.7990
            10  O1a O    17.1921  -16.9056
            11  C1b C    14.7847  -12.6989
            12  C8x C    20.8354  -14.7734
            13  C8x C    22.0455  -12.6733
            14  O1a O    14.7847  -15.4907
            15  O1a O    13.5809  -13.3904
            16  C8x C    22.0583  -15.4778
            17  C8x C    23.3005  -13.4225
            18  C8x C    23.3449  -14.7862
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Up
            11    8  12 2
            12    8  13 1
            13    9  14 1 #Up
            14   11  15 1
            15   12  16 1
            16   13  17 2
            17   16  18 2
            18    7   9 1
            19   17  18 1


entry: C02579
name: --- - Polygalacturonide
formula: (C6H8O7)n
kcf:
ATOM        15
            1   C1y C    -0.5241    0.3897
            2   C1y C    -0.5241   -0.4345
            3   O2x O     0.1897    0.8000
            4   C6a C    -1.2379    0.8034
            5   C1y C     0.1897   -0.8483
            6   O1a O    -1.2379   -0.8483
            7   C1y C     0.9034    0.3897
            8   O6a O    -1.9552    0.3897
            9   O6a O    -1.2379    1.6276
            10  C1y C     0.9034   -0.4345
            11  O1a O     0.1931   -1.6724
            12  Z   *    -2.3931   -0.8448
            13  O1a O     1.6172    0.8000
            14  O1a O     1.6172   -0.8483
            15  Z   *     2.8138    0.8000
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Up
            11    6  12 1
            12    7  13 1 #Down
            13   10  14 1 #Down
            14   13  15 1
            15    7  10 1


entry: C02580
name: --- - Primary monoamine
formula: NH2R
kcf:
ATOM        2
            1   N1a N    19.0370  -14.4588
            2   R   R    17.6430  -15.2912
BOND        1
            1     1   2 1


entry: C02581
name: --- - Propanoylagmatine - Propionylagmatine
formula: C8H18N4O
kcf:
ATOM        13
            1   C5a C    15.2921  -15.4612
            2   N1b N    15.2858  -14.0592
            3   C1b C    14.0831  -16.1623
            4   O5a O    16.5013  -16.1686
            5   C1b C    16.4949  -13.3580
            6   C1a C    12.8674  -15.4612
            7   C1b C    17.7105  -14.0592
            8   C1b C    18.9196  -13.3580
            9   C1b C    20.1351  -14.0592
            10  N1b N    21.2043  -13.3580
            11  C2c C    22.6235  -14.0592
            12  N1a N    23.8390  -13.3580
            13  N2a N    22.6235  -15.5247
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 2


entry: C02582
name: --- - Protein disulfide
formula: C7H9N3O3S2R2
kcf:
ATOM        17
            1   C1y C    -0.5931   -0.5828
            2   C5x C     0.1241   -0.9931
            3   N1b N    -1.3103   -0.9931
            4   C1x C    -0.5931    0.2448
            5   N1x N     0.8414   -0.5828
            6   O5x O     0.1241   -1.8241
            7   C5a C    -2.0276   -0.5828
            8   S3x S    -1.3069    0.6586
            9   C1y C     0.8448    0.2414
            10  O5a O    -2.0276    0.2448
            11  R   R    -2.7448   -0.9931
            12  S3x S     0.1379    1.4828
            13  C5a C     1.5621    0.6517
            14  C1x C     0.1345    0.6586
            15  N1b N     2.2759    0.2379
            16  O5a O     1.5655    1.4759
            17  R   R     2.9897    0.6483
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
            11    8  12 1
            12    9  13 1
            13    9  14 1 #Down
            14   13  15 1
            15   13  16 2
            16   15  17 1
            17   12  14 1


entry: C02583
name: --- - Protein glutamine - Protein L-glutamine
formula: C6H9N3O3R2
kcf:
ATOM        14
            1   C1c C    -0.1034   -0.0586
            2   C5a C    -0.8172   -0.4724
            3   C1b C     0.6138   -0.4724
            4   N1b N    -0.1034    0.7655
            5   N1b N    -1.5310   -0.0586
            6   O5a O    -0.8172   -1.2966
            7   C1b C     1.3276   -0.0586
            8   C5a C    -0.8172    1.1793
            9   R   R    -2.2448   -0.4724
            10  C5a C     2.0414   -0.4724
            11  O5a O    -1.5310    0.7655
            12  R   R    -0.8172    2.0035
            13  N1a N     2.7552   -0.0586
            14  O5a O     2.0414   -1.2966
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    8  11 2
            11    8  12 1
            12   10  13 1
            13   10  14 2


entry: C02587
name: --- - Pyrimidodiazepine
formula: C10H14N5O2
kcf:
ATOM        17
            1   C8x C    20.9300  -14.7700
            2   C8y C    20.9300  -16.1700
            3   N5x N    19.6700  -14.0700
            4   C8y C    19.6700  -16.8700
            5   C8y C    18.4800  -14.7700
            6   N4x N    18.4800  -16.1700
            7   O5x O    19.6700  -18.2700
            8   N1a N    17.2900  -14.0700
            9   C1x C    20.9300  -14.7700
            10  N1x N    22.0500  -13.8600
            11  C1x C    23.3800  -14.2100
            12  C1x C    24.0100  -15.4700
            13  C2y C    23.3800  -16.7300
            14  N2x N    22.0500  -17.0100
            15  C5a C    24.2354  -17.8383
            16  C1a C    25.6062  -17.6540
            17  O5a O    23.6970  -19.1487
BOND        18
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 2
            5     4   6 1
            6     4   7 2
            7     5   8 1
            8     5   6 1
            9    11  12 1
            10    9   2 1
            11   12  13 1
            12   10  11 1
            13    2  14 1
            14    9  10 1
            15   13  14 2
            16   13  15 1
            17   15  16 1
            18   15  17 2


entry: C02588
name: --- - Retinyl palmitate - Vitamin A palmitate - all-trans-Retinyl palmitate - Retinol palmitate
formula: C36H60O2
kcf:
ATOM        38
            1   C2y C     8.8656  -14.2444
            2   C1z C     8.8656  -15.6416
            3   C2y C     7.6507  -13.5493
            4   C2b C    10.0671  -13.5425
            5   C1x C     7.6507  -16.3573
            6   C1a C     8.8725  -17.4507
            7   C1a C    10.1752  -15.1802
            8   C1x C     6.4425  -14.2444
            9   C1a C     7.6440  -12.1587
            10  C2b C    11.2686  -14.2378
            11  C1x C     6.4425  -15.6416
            12  C2c C    12.4701  -13.5358
            13  C2b C    13.6716  -14.2309
            14  C1a C    12.4634  -12.1521
            15  C2b C    14.8731  -13.5290
            16  C2b C    16.0746  -14.2243
            17  C2c C    17.2760  -13.5223
            18  C2b C    18.4775  -14.2176
            19  C1a C    17.2692  -12.1386
            20  C1b C    19.6790  -13.5155
            21  O7a O    20.8805  -14.2041
            22  C7a C    22.0820  -13.5088
            23  C1b C    23.2835  -14.2041
            24  O7a O    22.0820  -12.1182
            25  C1b C    24.4848  -13.5088
            26  C1b C    25.6863  -14.2041
            27  C1b C    26.8877  -13.5088
            28  C1b C    28.0892  -14.2041
            29  C1b C    29.2907  -13.5088
            30  C1b C    30.4720  -14.1972
            31  C1b C    30.4720  -15.5878
            32  C1b C    29.2705  -16.2763
            33  C1b C    28.0691  -15.5810
            34  C1b C    26.8676  -16.2694
            35  C1b C    25.6661  -15.5810
            36  C1b C    24.4646  -16.2694
            37  C1b C    23.2631  -15.5743
            38  C1a C    22.0616  -16.2694
BOND        38
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    5  11 1
            11   10  12 1
            12   12  13 2
            13   12  14 1
            14   13  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 2
            18   17  19 1
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24   23  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
            38    8  11 1


entry: C02589
name: --- - S-Acylglutathione
formula: C11H16N3O7SR
kcf:
ATOM        23
            1   C1c C    19.4775  -13.6508
            2   N1b N    18.2433  -12.9757
            3   C5a C    20.6479  -12.9757
            4   C1b C    19.5023  -15.2423
            5   C5a C    17.0792  -13.6508
            6   N1b N    22.0352  -13.9665
            7   O5a O    20.6479  -11.6319
            8   S2a S    18.2080  -15.9915
            9   C1b C    15.9087  -12.9757
            10  O5a O    17.0792  -14.9946
            11  C1b C    23.3541  -12.8024
            12  C5a C    18.2080  -17.3416
            13  C1b C    14.7446  -13.6508
            14  C6a C    24.5183  -13.4773
            15  O5a O    19.3784  -18.0104
            16  R   R    17.0438  -18.0165
            17  C1c C    13.5803  -12.9757
            18  O6a O    24.5183  -14.9675
            19  O6a O    25.6826  -12.8024
            20  C6a C    12.4100  -13.6508
            21  N1a N    13.5803  -11.6319
            22  O6a O    11.1757  -12.9057
            23  O6a O    12.4161  -15.0008
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    8  12 1
            12    9  13 1
            13   11  14 1
            14   12  15 2
            15   12  16 1
            16   13  17 1
            17   14  18 1
            18   14  19 2
            19   17  20 1 #Up
            20   17  21 1
            21   20  22 1
            22   20  23 2


entry: C02590
name: --- - Steroid O-sulfate - Phenolic steroid O-sulfate
formula: C18H24O4S
kcf:
ATOM        23
            1   C1y C     5.9477  -11.6777
            2   C1y C     6.6681  -12.0939
            3   C8y C     5.2342  -12.0973
            4   C1x C     5.9581  -10.8034
            5   C1y C     7.3919  -11.6708
            6   C1x C     6.6750  -12.9260
            7   C8y C     5.2342  -12.9225
            8   C8x C     4.5172  -11.6880
            9   C1x C     6.6647  -10.4225
            10  C1z C     7.3954  -10.8352
            11  C1x C     8.1855  -11.9262
            12  C1x C     5.9546  -13.3352
            13  C8x C     4.5172  -13.3387
            14  C8x C     3.8072  -12.0973
            15  C1x C     8.1889  -10.5799
            16  C1a C     7.3919  -10.0168
            17  C1x C     8.6754  -11.2616
            18  C8y C     3.8072  -12.9225
            19  O2a O     3.1047  -13.3283
            20  S4a S     2.2829  -13.3249
            21  O1d O     1.4680  -13.3249
            22  O3c O     2.2829  -12.5099
            23  O3c O     2.2794  -14.1432
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 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1
            15   10  16 1
            16   11  17 1
            17   13  18 2
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 2
            22   20  23 2
            23    7  12 1
            24    9  10 1
            25   14  18 1
            26   15  17 1


entry: C02591
name: --- - Sucrose 6-phosphate - Sucrose 6F-phosphate
formula: C12H23O14P
kcf:
ATOM        27
            1   C1z C    18.3303  -13.0859
            2   O2a O    16.8357  -13.8038
            3   O2x O    19.4537  -12.2641
            4   C1y C    18.7732  -14.4148
            5   C1b C    17.8809  -11.7699
            6   C1y C    15.7688  -14.3634
            7   C1y C    20.6156  -13.1816
            8   C1y C    20.1855  -14.4148
            9   O1a O    18.0408  -15.3412
            10  O1a O    16.6915  -11.4835
            11  O2x O    14.5490  -13.6638
            12  C1y C    15.7688  -15.7565
            13  C1b C    21.9381  -12.6687
            14  O1a O    20.9436  -15.3983
            15  C1y C    13.3421  -14.3634
            16  C1y C    14.5490  -16.4563
            17  O1a O    16.9121  -16.5263
            18  O2b O    22.9846  -13.5995
            19  C1y C    13.3421  -15.7565
            20  C1b C    12.1416  -13.6638
            21  O1a O    14.5490  -17.8493
            22  P1b P    24.3775  -13.5930
            23  O1a O    12.3516  -16.5263
            24  O1a O    11.0760  -14.5689
            25  O1c O    25.7771  -13.5930
            26  O1c O    24.3840  -14.9861
            27  O3b O    24.3775  -12.1936
BOND        28
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     6   2 1 #Down
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 1 #Down
            13    8  14 1 #Up
            14   11  15 1
            15   12  16 1
            16   12  17 1 #Down
            17   13  18 1
            18   15  19 1
            19   15  20 1 #Up
            20   16  21 1 #Up
            21   18  22 1
            22   19  23 1 #Down
            23   20  24 1
            24   22  25 1
            25   22  26 1
            26   22  27 2
            27    7   8 1
            28   16  19 1


entry: C02592
name: --- - Taurolithocholate - Taurolithocholic acid
formula: C26H45NO5S
kcf:
ATOM        33
            1   C1y C     3.9496   -8.5556
            2   C1y C     3.2331   -8.9694
            3   C1z C     3.9530   -7.7322
            4   C1x C     5.3764   -8.5591
            5   C1y C     2.5234   -8.5625
            6   C1x C     3.2227   -9.8204
            7   C1y C     4.6626   -7.3260
            8   C1x C     3.2296   -7.3294
            9   C1a C     3.9220   -6.9191
            10  C1x C     5.3764   -7.7357
            11  C1z C     1.8207   -8.9763
            12  C1x C     2.5165   -7.7391
            13  C1x C     2.5268  -10.1956
            14  C1c C     4.6661   -6.5198
            15  C1y C     1.8207   -9.7893
            16  C1x C     1.1145   -8.5728
            17  C1a C     1.8138   -8.1770
            18  C1b C     5.3661   -6.1198
            19  C1a C     3.9737   -6.1129
            20  C1x C     1.1145  -10.1990
            21  C1x C     0.4221   -8.9763
            22  C1b C     6.0551   -6.5233
            23  C1y C     0.4221   -9.7893
            24  C5a C     6.7509   -6.1233
            25  O1a O    -0.2745  -10.1852
            26  N1b N     7.4467   -6.5336
            27  O5a O     6.7509   -5.3206
            28  C1b C     7.4398   -7.3363
            29  C1b C     8.1322   -7.7391
            30  S4a S     8.1253   -8.5418
            31  O1d O     8.1253   -9.3445
            32  O3c O     7.3260   -8.5384
            33  O3c O     8.9349   -8.5280
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     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 #Down
            25   24  26 1
            26   24  27 2
            27   26  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   30  32 2
            32   30  33 2
            33    7  10 1
            34    8  12 1
            35   13  15 1
            36   21  23 1


entry: C02593
name: --- - Tetradecanoyl-CoA - Myristoyl-CoA
formula: C35H62N7O17P3S
kcf:
ATOM        63
            1   N4y N    -0.3724    2.8310
            2   C1y C    -0.6517    1.6517
            3   C8y C    -1.5552    2.8310
            4   C8x C    -0.3690    3.5172
            5   C1y C    -0.8586    1.0172
            6   O2x O    -1.2138    2.0586
            7   C8y C    -1.5552    3.5172
            8   N5x N    -2.1517    2.4828
            9   N5x N    -0.9621    3.8621
            10  C1y C    -1.5483    1.0172
            11  O1a O    -0.4586    0.4690
            12  C1y C    -1.7655    1.6621
            13  C8y C    -2.1517    3.8552
            14  C8x C    -2.7379    2.8310
            15  O2b O    -1.8966    0.5310
            16  C1b C    -2.4000    1.8621
            17  N5x N    -2.7379    3.5172
            18  N1a N    -2.1517    4.5345
            19  P1b P    -2.6172    0.5345
            20  O2b O    -3.3276    1.4241
            21  O1c O    -2.5655    1.1793
            22  O1c O    -3.2793    0.5172
            23  O3b O    -2.6241   -0.1448
            24  P1b P    -4.4069    1.4103
            25  O2c O    -4.4069   -0.0241
            26  O1c O    -4.4034    2.0966
            27  O3b O    -5.0897    1.4241
            28  P1b P    -4.4034   -1.4034
            29  O2b O    -3.7000   -1.3897
            30  O1c O    -4.4172   -2.2069
            31  O3b O    -5.0862   -1.3931
            32  C1b C    -3.1138   -1.0517
            33  C1d C    -2.5276   -1.3931
            34  C1c C    -1.6172   -1.0103
            35  C1a C    -2.5138   -2.0448
            36  C1a C    -2.5138   -0.7138
            37  C5a C    -1.0276   -1.3517
            38  O1a O    -1.6172   -0.3345
            39  N1b N    -0.4414   -1.0103
            40  O5a O    -1.0276   -2.0276
            41  C1b C     0.1448   -1.3517
            42  C1b C     0.7310   -1.0103
            43  C5a C     1.3207   -1.3517
            44  N1b N     1.9069   -1.0103
            45  O5a O     1.3207   -2.0276
            46  C1b C     2.4931   -1.3483
            47  C1b C     3.0793   -1.0138
            48  S2a S     3.6690   -1.3483
            49  C5a C     4.2552   -1.0103
            50  C1b C     4.8414   -1.3483
            51  O5a O     4.2552   -0.3310
            52  C1b C     5.4276   -1.0103
            53  C1b C     6.0138   -1.3483
            54  C1b C     6.6000   -1.0103
            55  C1b C     7.1862   -1.3448
            56  C1b C     7.1862   -2.0207
            57  C1b C     6.6000   -2.3621
            58  C1b C     6.0103   -2.0241
            59  C1b C     5.4138   -2.3448
            60  C1b C     4.8379   -1.9862
            61  C1b C     4.2414   -2.3069
            62  C1b C     3.6655   -1.9483
            63  C1a C     3.0655   -2.2690
BOND        65
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   53  54 1
            54   54  55 1
            55   55  56 1
            56   56  57 1
            57   57  58 1
            58   58  59 1
            59   59  60 1
            60   60  61 1
            61   61  62 1
            62   62  63 1
            63    7   9 1
            64   10  12 1
            65   14  17 1


entry: C02595
name: --- - Thien-2-ylacetate - 2-Thiopheneacetic acid - 2-Thienylacetic acid
formula: C6H6O2S
kcf:
ATOM        9
            1   C8y C    17.8307  -15.1244
            2   C8x C    17.8307  -13.8258
            3   S2x S    16.7048  -15.7738
            4   C1b C    18.9387  -15.7738
            5   C8x C    15.5909  -13.8258
            6   C8x C    15.5909  -15.1244
            7   C6a C    20.0645  -15.1304
            8   O6a O    21.1845  -15.7796
            9   O6a O    20.0706  -13.8319
BOND        9
            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     7   8 1
            8     7   9 2
            9     5   6 2


entry: C02596
formula: C9H9N
name:
--- 
- Tolylacetonitrile
- o-Tolylacetonitrile
- o-Methylbenzyl cyanide
- 2-Methylbezeneacetonitrile

kcf:
ATOM        10
            1   C8y C    -0.0621   -0.3448
            2   C8y C    -0.0621    0.4138
            3   C8x C    -0.7207   -0.7276
            4   C1b C     0.5828   -0.7207
            5   C8x C    -0.7207    0.7862
            6   C1a C     0.6103    0.8414
            7   C8x C    -1.3690   -0.3448
            8   C3b C     1.2345   -0.3448
            9   C8x C    -1.3690    0.4138
            10  N3a N     1.8828    0.0310
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 1
            8     5   9 2
            9     8  10 3
            10    7   9 1


entry: C02603
name: --- - alpha-D-Mannoside
formula: C6H11O6R
kcf:
ATOM        13
            1   C1y C    17.1102  -13.3858
            2   O2x O    18.3208  -12.6904
            3   C1y C    17.1102  -14.7831
            4   C1b C    15.9059  -12.6904
            5   C1y C    19.5440  -13.3858
            6   C1y C    18.3208  -15.4850
            7   O1a O    15.9059  -15.4850
            8   O1a O    14.8371  -13.5919
            9   C1y C    19.5440  -14.7831
            10  O2a O    20.7612  -12.6904
            11  O1a O    18.3271  -16.8887
            12  O1a O    20.7612  -15.4850
            13  R   R    21.9716  -13.3923
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Down
            10    6  11 1 #Up
            11    9  12 1 #Down
            12   10  13 1
            13    6   9 1


entry: C02604
name: --- - alpha-L-Arabinose
formula: C5H10O5
kcf:
ATOM        10
            1   C1y C    -0.1345   -0.5345
            2   C1y C     0.5241   -0.1517
            3   C1y C    -0.7828   -0.1517
            4   O1a O    -0.1345   -1.2862
            5   C1y C     0.5241    0.6069
            6   O1a O     1.1759   -0.5276
            7   C1x C    -0.7828    0.6069
            8   O1a O    -1.4345   -0.5241
            9   O2x O    -0.1345    0.9828
            10  O1a O     1.1724    0.9828
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 1 #Down
            10    7   9 1


entry: C02605
name: --- - beta-L-Rhamnoside
formula: C6H11O5R
kcf:
ATOM        12
            1   C1y C    24.8937  -17.6984
            2   C1y C    24.8937  -19.1109
            3   O2x O    23.6673  -16.9984
            4   O2a O    26.1009  -16.9921
            5   C1y C    23.6673  -19.8237
            6   O1a O    26.1009  -19.8042
            7   C1y C    22.4601  -17.6984
            8   R   R    27.3144  -17.6919
            9   C1y C    22.4601  -19.1109
            10  O1a O    23.6608  -21.2168
            11  C1a C    21.2466  -16.9984
            12  O1a O    21.2466  -19.7278
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Down
            10    7  11 1 #Down
            11    9  12 1 #Up
            12    7   9 1


entry: C02607
name: --- - kappa-Carrageenan
formula: (C12H17O13SR)n
kcf:
ATOM        29
            1   C1y C     1.0759    0.8138
            2   C1y C     1.7897    0.4000
            3   C1y C     1.0759    1.6379
            4   O2a O     0.3621    0.4000
            5   C1y C     2.5035    0.8138
            6   O2x O     1.1172   -0.4897
            7   O2x O     1.7897    2.0517
            8   C1x C     0.3621    2.0517
            9   C1y C    -0.3552   -0.0103
            10  C1y C     2.5035    1.6379
            11  O2a O     3.2172    0.4000
            12  C1y C    -0.3552   -0.8379
            13  O2x O    -1.0655    0.4000
            14  O1a O     3.2172    2.0483
            15  R   R     3.2172   -0.4241
            16  C1y C    -1.0655   -1.2483
            17  O1a O     0.3621   -1.2483
            18  C1y C    -1.7828   -0.0103
            19  Z   *     4.4138    2.0517
            20  C1y C    -1.7828   -0.8379
            21  O1a O    -1.0655   -2.0759
            22  C1b C    -2.4966    0.4000
            23  O2a O    -2.4966   -1.2483
            24  Z   *    -2.2069   -2.4862
            25  O1a O    -2.4966    1.2276
            26  S4a S    -3.3241   -1.2448
            27  O1d O    -3.3276   -2.0690
            28  O3c O    -3.3276   -0.4207
            29  O3c O    -4.1483   -1.2414
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     9   4 1 #Up
            9     5  10 1
            10    5  11 1 #Down
            11    9  12 1
            12    9  13 1
            13   10  14 1 #Up
            14   11  15 1
            15   12  16 1
            16   12  17 1 #Down
            17   13  18 1
            18   14  19 1
            19   16  20 1
            20   16  21 1 #Up
            21   18  22 1 #Up
            22   20  23 1 #Up
            23   21  24 1
            24   22  25 1
            25   23  26 1
            26   26  27 1
            27   26  28 2
            28   26  29 2
            29    6   8 1
            30    7  10 1
            31   18  20 1


entry: C02611
name: --- - (E,E)-Piperoyl-CoA
formula: C33H44N7O19P3S
kcf:
ATOM        63
            1   N4y N    -0.7655    1.8828
            2   C1y C    -1.2931    1.7414
            3   C8y C    -0.3379    1.5448
            4   C8x C    -0.5690    2.3931
            5   O2x O    -1.7379    2.0655
            6   C1y C    -1.4586    1.2310
            7   C8y C     0.1241    1.8414
            8   N5x N    -0.3069    0.9966
            9   N5x N    -0.0207    2.3690
            10  C1y C    -2.1828    1.7517
            11  C1y C    -2.0138    1.2310
            12  O1a O    -1.1345    0.7931
            13  C8y C     0.6138    1.5966
            14  C8x C     0.1828    0.7483
            15  C1b C    -2.6931    1.9103
            16  O2b O    -2.2862    0.8448
            17  N5x N     0.6448    1.0517
            18  N1a N     1.0862    1.8724
            19  O2b O    -3.4276    1.5586
            20  P1b P    -2.8621    0.8483
            21  P1b P    -4.3379    1.1690
            22  O1c O    -3.3966    0.8345
            23  O1c O    -2.8655    0.3034
            24  O3b O    -2.9069    1.4414
            25  O2c O    -4.3414    0.0690
            26  O1c O    -4.3483    1.7035
            27  O3b O    -4.8862    1.1759
            28  P1b P    -4.3414   -1.0517
            29  O2b O    -3.7517   -1.0517
            30  O1c O    -4.3448   -1.6414
            31  O3b O    -4.8793   -1.0517
            32  C1b C    -3.2414   -0.7552
            33  C1d C    -2.7310   -1.0483
            34  C1c C    -2.2207   -0.7517
            35  C1a C    -2.7310   -1.6414
            36  C1a C    -2.7345   -0.4586
            37  C5a C    -1.7414   -1.0241
            38  O1a O    -2.2207   -0.1586
            39  N1b N    -1.2345   -0.7276
            40  O5a O    -1.7448   -1.6172
            41  C1b C    -0.7241   -1.0207
            42  C1b C    -0.2138   -0.7241
            43  C5a C     0.2931   -1.0207
            44  N1b N     0.8069   -0.7207
            45  O5a O     0.2897   -1.6103
            46  C1b C     1.3207   -1.0172
            47  C1b C     1.8276   -0.7172
            48  S2a S     2.3379   -1.0138
            49  C5a C     2.8552   -0.7172
            50  C2b C     3.3724   -1.0138
            51  O5a O     2.8552   -0.1207
            52  C2b C     3.8897   -0.7172
            53  C2b C     4.4034   -1.0172
            54  C2b C     4.9207   -0.7207
            55  C8y C     5.4379   -1.0172
            56  C8x C     5.9517   -0.7172
            57  C8x C     5.4345   -1.6138
            58  C8y C     6.4690   -1.0172
            59  C8x C     5.9517   -1.9103
            60  C8y C     6.4724   -1.6172
            61  O2x O     7.0379   -0.8310
            62  O2x O     7.0414   -1.8000
            63  C1x C     7.3897   -1.3138
BOND        67
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 2
            52   52  53 1
            53   53  54 2
            54   54  55 1
            55   55  56 1
            56   55  57 2
            57   56  58 2
            58   57  59 1
            59   58  60 1
            60   58  61 1
            61   60  62 1
            62   61  63 1
            63    7   9 1
            64   10  11 1
            65   14  17 1
            66   59  60 2
            67   62  63 1


entry: C02612
formula: C5H8O5
name:
--- 
- (R)-2-Methylmalate
- (R)-2-Methylmalic acid
- (3R)-Citramalate
- (3R)-Citramalic acid
- (3R)-alpha-Hydroxypyrotartaric acid
- D-Citramalate
- D-Citramalic acid
- D-alpha-Hydroxypyrotartaric acid

kcf:
ATOM        10
            1   O6a O    16.8000   -9.7300
            2   C6a C    18.0124  -10.4300
            3   C1b C    19.2249   -9.7300
            4   C1d C    20.4373  -10.4300
            5   C6a C    21.6497   -9.7300
            6   O6a O    22.8622  -10.4300
            7   O6a O    21.6497   -8.3300
            8   O6a O    18.0124  -11.8300
            9   C1a C    21.1373  -11.6424
            10  O1a O    19.7373  -11.6424
BOND        9
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     5   7 2
            7     2   8 2
            8     4   9 1 #Up
            9     4  10 1 #Down


entry: C02613
name: --- - (S)-2-Hydroxy acid - (S)-2-Hydroxyalkanoic acid - (S)-2-Hydroxycarboxylic acid
formula: C2H3O3R
kcf:
ATOM        6
            1   C6a C    19.0153  -15.1178
            2   C1c C    17.8047  -14.4222
            3   O6a O    19.0153  -16.6617
            4   O6a O    20.2261  -14.4157
            5   O1a O    17.8047  -13.0183
            6   R   R    16.5939  -15.1178
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1 #Down
            5     2   6 1


entry: C02614
formula: C5H8O5
name:
--- 
- (S)-2-Methylmalate
- (S)-2-Methylmalic acid
- (3S)-Citramalate
- (3S)-Citramalic acid
- (3S)-alpha-Hydroxypyrotartaric acid
- L-Citramalate
- L-Citramalic acid
- L-alpha-Hydroxypyrotartaric acid
- S-Citramalate
- S-Citramalic acid
- S-alpha-Hydroxypyrotartaric acid
- (2S)-2-Hydroxy-2-methylbutanedioate
- (S)-Citramalic acid
- (S)-2-Hydroxy-2-methylsuccinic acid

kcf:
ATOM        10
            1   O6a O    29.6101  -18.0600
            2   C6a C    30.8225  -18.7600
            3   C1b C    32.0350  -18.0600
            4   C1d C    33.2474  -18.7600
            5   C6a C    34.4598  -18.0600
            6   O6a O    35.6723  -18.7600
            7   O6a O    34.4598  -16.6600
            8   O6a O    30.8225  -20.1600
            9   C1a C    33.9474  -19.9724
            10  O1a O    32.5474  -19.9724
BOND        9
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     5   7 2
            7     2   8 2
            8     4   9 1 #Down
            9     4  10 1 #Up


entry: C02615
name: --- - (S)-Mandelonitrile - (S)-Benzaldehyde cyanohydrin
formula: C8H7NO
kcf:
ATOM        10
            1   C8y C    17.9095  -14.7826
            2   C1c C    17.9033  -13.4155
            3   C8x C    16.7189  -15.4693
            4   C8x C    19.1065  -15.4693
            5   C3b C    19.0875  -12.7226
            6   O1a O    16.5614  -12.5463
            7   C8x C    16.7189  -16.8552
            8   C8x C    19.1065  -16.8552
            9   N3a N    20.2718  -12.0359
            10  C8x C    17.9095  -17.5544
BOND        10
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 2
            8     5   9 3
            9     7  10 2
            10    8  10 1


entry: C02616
name: --- - 1,3-alpha-D-Glucan - "[alpha-D-Glucosyl-(1,3)]n" - "[alpha-D-Glucosyl-(1,3)]n+1"
formula: (C6H10O6)n
kcf:
ATOM        14
            1   C1y C    -0.1483   -0.5931
            2   C1y C    -0.7897   -0.2103
            3   C1y C     0.5069   -0.2103
            4   O1a O    -0.1517   -1.3414
            5   C1y C    -0.7897    0.5448
            6   O1a O    -1.4138   -0.6138
            7   C1y C     0.5069    0.5448
            8   O1a O     1.1517   -0.5828
            9   Z   *    -1.3138   -1.7103
            10  O2x O    -0.1483    0.9172
            11  C1b C    -1.4414    0.9172
            12  O1a O     1.1586    0.9241
            13  O1a O    -1.4414    1.6586
            14  Z   *     2.3448    0.9276
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    7  12 1 #Down
            12   11  13 1
            13   12  14 1
            14    7  10 1


entry: C02617
name: --- - 1,4-Naphthoquinone - 1,4-Naphthalenedione
formula: C10H6O2
kcf:
ATOM        12
            1   C8y C    18.4163  -15.4642
            2   C8y C    18.4163  -14.0695
            3   C5x C    19.6389  -16.1709
            4   C8x C    17.1998  -16.1774
            5   C5x C    19.6261  -13.3563
            6   C8x C    17.1998  -13.3753
            7   C2x C    20.8298  -15.5214
            8   O5x O    19.6389  -17.5529
            9   C8x C    16.0028  -15.4642
            10  C2x C    20.8551  -14.0568
            11  O5x O    19.6198  -12.0381
            12  C8x C    16.0028  -14.0695
BOND        13
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  10 2
            13    9  12 1


entry: C02621
name: --- - 13-Hydroxylupanine - 13-Hydroxylupinine - (+)-13alpha-Hydroxylupanine
formula: C15H24N2O2
kcf:
ATOM        19
            1   C1y C    10.9004   -6.9674
            2   C1y C    11.6216   -6.5471
            3   C1x C    10.9219   -6.1379
            4   C1x C    10.2008   -7.3870
            5   N1y N    11.6216   -5.7177
            6   C1x C    12.3461   -6.9639
            7   C1y C    10.1897   -5.7177
            8   N1y N     9.4762   -6.9708
            9   C1x C    10.9004   -5.3043
            10  C1x C    12.3427   -5.2940
            11  C1y C    13.0707   -6.5505
            12  C1y C     9.4762   -6.1414
            13  C5x C     8.7551   -7.3870
            14  C1x C    13.0672   -5.7142
            15  C1x C     8.7551   -5.7315
            16  C1x C     8.0443   -6.9708
            17  O5x O     8.7516   -8.2095
            18  C1x C     8.0443   -6.1414
            19  O1a O    13.7921   -6.9696
BOND        22
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     7   3 1 #Up
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13   10  14 1
            14   12  15 1
            15   13  16 1
            16   13  17 2
            17   15  18 1
            18    7   9 1
            19    8  12 1
            20   11  14 1
            21   16  18 1
            22   11  19 1 #Down


entry: C02623
name: --- - 2,2-Dialkylglycine
formula: C2H3NO2R2
kcf:
ATOM        7
            1   C1d C    -0.1897   -0.1483
            2   C6a C     0.5241    0.2655
            3   N1a N    -0.1897   -0.9724
            4   R   R    -0.9069    0.2655
            5   R   R    -0.9966   -0.3552
            6   O6a O     1.2379   -0.1483
            7   O6a O     0.5241    1.0897
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2


entry: C02624
name: --- - 2,3-Dimethylmalate
formula: C6H10O5
kcf:
ATOM        11
            1   C1d C    18.6083  -15.1724
            2   C1c C    17.5118  -14.5425
            3   C6a C    20.4280  -14.4725
            4   C1a C    18.6490  -13.7611
            5   O1a O    18.6083  -16.4438
            6   C6a C    16.4095  -15.1724
            7   C1a C    17.0803  -13.0553
            8   O6a O    21.5943  -15.1783
            9   O6a O    20.4221  -13.1311
            10  O6a O    15.3130  -14.5425
            11  O6a O    16.4095  -16.4438
BOND        10
            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 2
            9     6  10 1
            10    6  11 2


entry: C02625
name: --- - 2,4-Dichlorophenol
formula: C6H4Cl2O
kcf:
ATOM        9
            1   C8y C     0.5103    0.2966
            2   C8y C    -0.1483    0.6724
            3   C8x C     0.5103   -0.4621
            4   X   Cl    1.1586    0.6724
            5   C8x C    -0.7966    0.2966
            6   O1a O    -0.1483    1.4207
            7   C8y C    -0.1483   -0.8448
            8   C8x C    -0.7966   -0.4621
            9   X   Cl   -0.1483   -1.5931
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     5   8 1
            8     7   9 1
            9     7   8 2


entry: C02627
name: --- - 2-Deoxystreptamine
formula: C6H14N2O3
kcf:
ATOM        11
            1   C1y C    17.2019  -14.0569
            2   C1y C    17.2019  -15.4542
            3   C1y C    18.4189  -13.3550
            4   O1a O    16.0042  -13.3550
            5   C1y C    18.4189  -16.1625
            6   O1a O    16.0042  -16.1625
            7   C1y C    19.6360  -14.0569
            8   O1a O    18.4125  -11.9578
            9   C1x C    19.6360  -15.4542
            10  N1a N    18.4189  -17.5599
            11  N1a N    20.8529  -13.3550
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     5   9 1
            9     5  10 1 #Down
            10    7  11 1 #Down
            11    7   9 1


entry: C02628
name: --- - 2-Deoxystreptidine
formula: C8H18N6O3
kcf:
ATOM        17
            1   C1y C    18.8939  -16.4430
            2   C1x C    18.8939  -15.0989
            3   C1y C    20.0708  -17.1119
            4   N1b N    17.5661  -17.0747
            5   C1y C    20.0708  -14.4176
            6   C1y C    21.2351  -16.4430
            7   O1a O    20.0708  -18.3922
            8   C2c C    15.7964  -16.2820
            9   C1y C    21.2351  -15.0928
            10  N1b N    20.0708  -13.0037
            11  O1a O    22.3871  -17.1819
            12  N1a N    15.7964  -14.9317
            13  N2a N    14.6959  -17.0909
            14  O1a O    22.3171  -14.4176
            15  C2c C    21.2351  -12.3285
            16  N1a N    22.3995  -13.0037
            17  N2a N    21.2351  -10.9783
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    8  13 2
            13    9  14 1 #Down
            14   10  15 1
            15   15  16 1
            16   15  17 2
            17    6   9 1


entry: C02630
name: --- - 2-Hydroxyglutarate
formula: C5H8O5
kcf:
ATOM        10
            1   C1c C    19.6436  -14.4210
            2   C1b C    18.4278  -15.1223
            3   C6a C    20.8530  -15.1223
            4   O1a O    19.6436  -13.0887
            5   C1b C    17.2184  -14.4210
            6   O6a O    20.8465  -16.5183
            7   O6a O    22.0625  -14.4147
            8   C6a C    16.0026  -15.1223
            9   O6a O    14.7931  -14.4147
            10  O6a O    16.0089  -16.5183
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     8  10 2


entry: C02631
name: --- - 2-Isopropylmaleate - beta-Isopropylmaleate
formula: C7H10O4
kcf:
ATOM        11
            1   C2c C    17.8322  -14.7411
            2   C2b C    19.0425  -15.4427
            3   C1c C    16.6156  -15.4427
            4   C6a C    17.8322  -13.3441
            5   C6a C    20.2528  -14.7411
            6   C1a C    15.4053  -14.7411
            7   C1a C    16.6156  -16.9862
            8   O6a O    19.0425  -12.6489
            9   O6a O    16.6156  -12.6489
            10  O6a O    21.4694  -15.4427
            11  O6a O    20.2528  -13.4841
BOND        10
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2


entry: C02632
formula: C4H8O2
name:
--- 
- 2-Methylpropanoate
- 2-Methylpropanoic acid
- Isobutyric acid
- Isobutanoate
- Dimethylacetic acid
- Isobutyrate

kcf:
ATOM        6
            1   C1c C    -0.3241    0.1862
            2   C6a C     0.3241   -0.1862
            3   C1a C    -0.9759   -0.1862
            4   C1a C    -0.3241    0.9379
            5   O6a O     0.3241   -0.9379
            6   O6a O     0.9759    0.1862
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2


entry: C02633
name: --- - 20-Hydroxyecdysone
formula: C27H44O7
kcf:
ATOM        34
            1   C1z C    18.4221  -15.4840
            2   C2y C    17.2171  -16.1896
            3   C1z C    18.4283  -14.0918
            4   C1x C    20.8385  -15.4653
            5   O1a O    18.4221  -16.7689
            6   C1y C    16.0183  -15.4965
            7   C2x C    17.1983  -17.5007
            8   C1y C    19.6335  -13.3986
            9   C1x C    17.2108  -13.4050
            10  C1a C    18.3847  -12.7743
            11  C1x C    20.8385  -14.1043
            12  C1z C    14.8319  -16.1958
            13  C1x C    16.0058  -14.1104
            14  C5x C    16.0308  -18.2563
            15  C1d C    19.6396  -12.0437
            16  C1y C    14.8319  -17.5695
            17  C1x C    13.6394  -15.5153
            18  C1a C    14.8284  -14.7710
            19  O5x O    16.0058  -19.5362
            20  C1c C    20.8196  -11.3633
            21  C1a C    18.3958  -11.4969
            22  O1a O    19.6396  -10.5426
            23  C1x C    13.6394  -18.2624
            24  C1y C    12.4594  -16.1958
            25  C1b C    21.9935  -12.0501
            26  O1a O    20.7560  -10.0784
            27  C1y C    12.4594  -17.5695
            28  O1a O    11.2856  -15.5153
            29  C1b C    23.1735  -11.3758
            30  O1a O    11.2856  -18.2438
            31  C1d C    24.3412  -12.0562
            32  C1a C    25.5212  -11.3819
            33  C1a C    24.3412  -13.4875
            34  O1a O    25.5787  -12.6668
BOND        37
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 1
            9     3  10 1 #Up
            10    4  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1 #Up
            15   12  16 1
            16   12  17 1
            17   12  18 1 #Up
            18   14  19 2
            19   15  20 1
            20   15  21 1
            21   15  22 1
            22   16  23 1
            23   17  24 1
            24   20  25 1
            25   20  26 1 #Down
            26   23  27 1
            27   24  28 1 #Up
            28   25  29 1
            29   27  30 1 #Up
            30   29  31 1
            31   31  32 1
            32   31  33 1
            33   31  34 1
            34    8  11 1
            35    9  13 1
            36   14  16 1
            37   24  27 1


entry: C02634
name: --- - 3-Chloro-D-alanine
formula: C3H6ClNO2
kcf:
ATOM        7
            1   C1c C    17.8201  -15.0221
            2   C6a C    19.1369  -14.5662
            3   C1b C    16.6616  -14.2370
            4   N1a N    17.8012  -16.5860
            5   O6a O    20.2576  -15.3640
            6   O6a O    19.1369  -13.2625
            7   X   Cl   16.5856  -12.9456
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 2
            6     3   7 1


entry: C02635
name: --- - 3-Chloro-L-alanine
formula: C3H6ClNO2
kcf:
ATOM        7
            1   C1c C    17.8201  -15.0221
            2   C6a C    19.1369  -14.5662
            3   C1b C    16.6616  -14.2370
            4   N1a N    17.9412  -16.5860
            5   O6a O    20.2576  -15.3640
            6   O6a O    19.1369  -13.2625
            7   X   Cl   16.5856  -12.9456
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1


entry: C02636
name: --- - 3-Dehydrocarnitine - 3-Carboxy-N,N,N-trimethyl-2-oxo-1-propanaminium
formula: C7H14NO3
kcf:
ATOM        11
            1   N1d N     6.6530  -12.1998 #+
            2   C1b C     5.9392  -12.6136
            3   C1a C     7.3668  -12.6136
            4   C1a C     6.6530  -11.3757
            5   C1a C     6.8668  -12.9963
            6   C5a C     5.2220  -12.1998
            7   C1b C     4.5082  -12.6136
            8   C6a C     3.7944  -12.1998
            9   O6a O     3.7944  -11.3757
            10  O6a O     3.0806  -12.6136
            11  O5a O     5.2167  -11.3708
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 2
            9     8  10 1
            10    6  11 2


entry: C02637
name: --- - 3-Dehydroshikimate
formula: C7H8O5
kcf:
ATOM        12
            1   C2y C    18.4100  -13.7127
            2   C1x C    19.6275  -14.4112
            3   C2x C    17.1990  -14.4112
            4   C6a C    18.4037  -12.3223
            5   C1y C    19.6275  -15.8208
            6   C5x C    17.1990  -15.8208
            7   O6a O    19.6082  -11.6238
            8   O6a O    17.1925  -11.6301
            9   C1y C    18.4100  -16.5322
            10  O1a O    20.8385  -16.5128
            11  O5x O    15.9878  -16.5128
            12  O1a O    18.4037  -17.9290
BOND        12
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 2
            11    9  12 1 #Down
            12    6   9 1


entry: C02638
name: --- - 3-Fluoro-D-alanine
formula: C3H6FNO2
kcf:
ATOM        7
            1   C1c C    17.7977  -15.0952
            2   C6a C    19.1115  -14.6426
            3   C1b C    16.6474  -14.3157
            4   N1a N    17.7851  -16.6478
            5   O6a O    20.2240  -15.4409
            6   O6a O    19.1115  -13.2784
            7   X   F    16.6528  -12.9831
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 2
            6     3   7 1


entry: C02639
name: --- - 3-Methoxytropolone
formula: C8H8O3
kcf:
ATOM        11
            1   C2y C    18.7558  -15.3472
            2   C2y C    18.1739  -14.1461
            3   C2x C    18.1739  -16.5669
            4   O2a O    20.1055  -15.3472
            5   C5x C    16.8675  -13.8488
            6   O1a O    19.0097  -13.0934
            7   C2x C    16.8675  -16.8703
            8   C1a C    20.8324  -16.6031
            9   C2x C    15.8086  -14.6785
            10  O5x O    16.5703  -12.5302
            11  C2x C    15.8210  -16.0282
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 1
            9     5  10 2
            10    7  11 1
            11    9  11 2


entry: C02640
name: --- - 3-Methylbutanamine - Isoamylamine - Isopentylamine
formula: C5H13N
kcf:
ATOM        6
            1   C1b C    18.4694  -13.6946
            2   C1c C    17.2600  -14.3959
            3   C1b C    19.6852  -14.3959
            4   C1a C    16.0505  -13.6946
            5   C1a C    17.2600  -15.7982
            6   N1a N    20.8947  -13.6946
BOND        5
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1


entry: C02642
formula: C4H8N2O3
name:
--- 
- 3-Ureidopropionate
- 3-Ureidopropanoate
- beta-Ureidopropionic acid
- N-Carbamoyl-beta-alanine

kcf:
ATOM        9
            1   C6a C    21.1363  -14.3615
            2   C1b C    20.0304  -13.7238
            3   O6a O    21.1305  -15.8413
            4   O6a O    22.2364  -13.7178
            5   C1b C    18.9303  -14.3615
            6   N1b N    17.4558  -13.7003
            7   C5a C    15.7062  -14.5488
            8   N1a N    14.6062  -13.9109
            9   O5a O    15.7121  -15.8244
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 2


entry: C02645
name: --- - 4,5-Leukotriene A4
formula: C20H30O3
kcf:
ATOM        23
            1   C1y C    19.6173  -14.0147
            2   C1y C    20.8273  -14.7161
            3   O2x O    21.0525  -13.1200
            4   C1b C    18.4011  -14.7161
            5   C1b C    22.0370  -14.0147
            6   C2b C    17.1911  -14.0147
            7   C1b C    23.2535  -14.7161
            8   C2b C    15.9812  -14.7161
            9   C6a C    24.4633  -14.0147
            10  C2b C    14.7649  -14.0147
            11  O6a O    25.6732  -14.7161
            12  O6a O    24.4569  -12.6816
            13  C2b C    13.5550  -14.7161
            14  C2b C    12.3387  -14.0147
            15  C2b C    11.1287  -14.7161
            16  C1b C    11.1287  -16.1127
            17  C2b C    11.6437  -16.9557
            18  C2b C    13.2138  -16.9557
            19  C1b C    13.9475  -16.0677
            20  C1b C    15.1445  -16.7691
            21  C1b C    16.3481  -16.0612
            22  C1b C    17.5644  -16.7498
            23  C1a C    18.7743  -16.0419
BOND        23
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 2
            12   10  13 2
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 1
            17   17  18 2
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23    2   3 1 #Up


entry: C02646
name: --- - 4-Coumaryl alcohol - 4-Hydroxycinnamyl alcohol - p-Coumaryl alcohol
formula: C9H10O2
kcf:
ATOM        11
            1   C8y C    34.6485  -17.9213
            2   C8x C    34.6485  -19.3260
            3   C8x C    35.8650  -20.0283
            4   C8y C    37.0815  -19.3260
            5   C8x C    37.0815  -17.9213
            6   C8x C    35.8650  -17.2190
            7   O1a O    38.3167  -20.0393
            8   C2b C    33.4321  -17.2190
            9   C2b C    32.2326  -17.9117
            10  C1b C    31.0413  -17.2239
            11  O1a O    31.0413  -15.8239
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 1


entry: C02647
name: --- - 4-Guanidinobutanal
formula: C5H11N3O
kcf:
ATOM        9
            1   C1b C    18.7188  -15.0704
            2   N1b N    17.0394  -14.3337
            3   C1b C    19.8794  -14.4037
            4   C2c C    15.8788  -15.0704
            5   C1b C    21.0464  -15.0704
            6   N1a N    14.7181  -14.3274
            7   N2a N    15.8849  -16.4163
            8   C4a C    22.2071  -14.4037
            9   O4a O    22.2071  -13.0578
BOND        8
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     4   7 2
            7     5   8 1
            8     8   9 2


entry: C02648
name: --- - 4-Hydroxy-2-butynal
formula: C4H4O2
kcf:
ATOM        6
            1   C3b C    -0.3586    0.0690
            2   C3b C     0.3586   -0.3448
            3   C1b C    -1.0724    0.4828
            4   C4a C     1.0724    0.0690
            5   O1a O    -1.7862    0.0690
            6   O4a O     1.7862   -0.3448
BOND        5
            1     1   2 3
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 2


entry: C02652
name: --- - 5-Dehydroshikimate
formula: C7H8O5
kcf:
ATOM        12
            1   C2y C    18.4100  -13.7127
            2   C1x C    19.6275  -14.4112
            3   C2x C    17.1990  -14.4112
            4   C6a C    18.4037  -12.3223
            5   C5x C    19.6275  -15.8208
            6   C1y C    17.1990  -15.8208
            7   O6a O    19.6082  -11.6238
            8   O6a O    17.1925  -11.6301
            9   C1y C    18.4100  -16.5322
            10  O5x O    20.8385  -16.5128
            11  O1a O    16.1278  -16.4428
            12  O1a O    18.4037  -17.9290
BOND        12
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1 #Down
            11    9  12 1 #Down
            12    6   9 1


entry: C02654
name: --- - 5-Substituted dCMP
formula: C9H13N3O7PR
kcf:
ATOM        21
            1   C1y C    20.3921  -16.7318
            2   N4y N    21.2697  -14.6158
            3   O2x O    19.2906  -15.9476
            4   C1x C    19.9752  -18.0265
            5   C8y C    20.0996  -13.9250
            6   C8x C    22.4584  -13.9250
            7   C1y C    18.2014  -16.7318
            8   C1y C    18.6121  -18.0265
            9   N5x N    20.0996  -12.5557
            10  O5x O    18.9233  -14.5972
            11  C8y C    22.4584  -12.5557
            12  C1b C    16.9130  -16.3086
            13  O1a O    17.8093  -19.1219
            14  C8y C    21.2697  -11.8774
            15  R   R    23.6285  -11.8774
            16  O2b O    15.9048  -17.2112
            17  N1a N    21.2697  -10.5268
            18  P1b P    14.5481  -17.2112
            19  O1c O    13.1975  -17.2112
            20  O1c O    14.5542  -15.8543
            21  O3b O    14.5481  -18.5616
BOND        22
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13    9  14 2
            14   11  15 1
            15   12  16 1
            16   14  17 1
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21    7   8 1
            22   11  14 1


entry: C02655
name: --- - 6-Acetyl-D-glucose
formula: C8H14O7
kcf:
ATOM        15
            1   C1y C    18.9321  -13.9938
            2   C1y C    18.9321  -15.3901
            3   O2x O    20.1484  -13.2923
            4   C1b C    17.7353  -13.2923
            5   C1y C    20.1484  -16.0979
            6   O1a O    17.7353  -16.0979
            7   C1y C    21.3710  -13.9938
            8   O7a O    16.6606  -14.1996
            9   C1y C    21.3710  -15.3901
            10  O1a O    20.1484  -17.4943
            11  O1a O    22.5808  -13.2923
            12  C7a C    15.4508  -13.4918
            13  O1a O    22.5808  -16.0979
            14  C1a C    14.3110  -14.1168
            15  O7a O    15.4574  -12.1654
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Up
            11    8  12 1
            12    9  13 1 #Down
            13   12  14 1
            14   12  15 2
            15    7   9 1


entry: C02656
name: --- - 6-Carboxyhexanoate - Pimelate - Pimelic acid - Heptanedioic acid
formula: C7H12O4
kcf:
ATOM        11
            1   C6a C    22.0480  -15.1256
            2   C1b C    20.8374  -15.8275
            3   O6a O    22.0414  -13.7283
            4   O6a O    23.2585  -15.8275
            5   C1b C    19.6205  -15.1256
            6   C1b C    18.4100  -15.8275
            7   C1b C    17.1995  -15.1256
            8   C1b C    15.9826  -15.8275
            9   C6a C    14.7720  -15.1256
            10  O6a O    13.5615  -15.8275
            11  O6a O    14.7720  -13.7283
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    9  11 2


entry: C02657
formula: C8H8O3
name:
--- 
- 6-Methylsalicylate
- 6-Methylsalicylic acid
- 2-Hydroxy-6-methylbenzoic acid
- 6-Methyl-2-hydroxybenzenecarboxylate

kcf:
ATOM        11
            1   C8y C    18.4100  -14.4437
            2   C8y C    17.1986  -15.1359
            3   C8y C    19.6279  -15.1359
            4   C6a C    18.4037  -13.0462
            5   C8x C    17.1986  -16.5460
            6   C1a C    15.9935  -14.4437
            7   C8x C    19.6279  -16.5460
            8   O1a O    20.8330  -14.4372
            9   O6a O    19.6086  -12.3477
            10  O6a O    17.1921  -12.3540
            11  C8x C    18.4100  -17.2575
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     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 2
            11    7  11 1


entry: C02658
name: --- - Acetaldehyde oxime - Acetaldoxime - Aldoxime
formula: C2H5NO
kcf:
ATOM        4
            1   C2b C    17.6947  -14.5692
            2   N2b N    18.9179  -15.2672
            3   C1a C    16.6116  -15.1972
            4   O1b O    20.2758  -14.4021
BOND        3
            1     1   2 2
            2     1   3 1
            3     2   4 1


entry: C02659
formula: C4H7NO
name:
--- 
- Acetone cyanohydrin
- alpha-Hydroxyisobutyronitrile
- 2-Hydroxy-2-methylpropanenitrile
- 2-Methyllactonitrile
- Acetone cyanhydrin
- 2-Hydroxyisobutyronitrile

kcf:
ATOM        6
            1   C1d C    -0.1552   -0.0724
            2   C3b C    -0.1552    0.7517
            3   C1a C    -0.8690   -0.4862
            4   C1a C     0.0586   -0.8690
            5   O1a O     0.5586   -0.4862
            6   N3a N     0.5586    1.1655
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 3


entry: C02660
name: --- - Benzyl thiocyanate
formula: C8H7NS
kcf:
ATOM        10
            1   C8y C    17.2362  -14.4191
            2   C8x C    17.2362  -15.8278
            3   C8x C    16.0133  -13.7213
            4   C1b C    18.4399  -13.7213
            5   C8x C    16.0133  -16.5384
            6   C8x C    14.8095  -14.4191
            7   S2a S    19.6436  -14.4128
            8   C8x C    14.8095  -15.8278
            9   C3b C    20.8537  -13.7085
            10  N3a N    22.0574  -13.0105
BOND        10
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     7   9 1
            9     9  10 3
            10    6   8 1


entry: C02661
name: --- - Bromochloromethane - Methylene chlorobromide
formula: CH2BrCl
kcf:
ATOM        3
            1   C1b C    18.5211  -14.4008
            2   X   Cl   19.6924  -15.0230
            3   X   Br   17.2218  -15.0962
BOND        2
            1     1   2 1
            2     1   3 1


entry: C02666
name: --- - Coniferyl aldehyde - Coniferaldehyde - 4-Hydroxy-3-methoxycinnamaldehyde - Ferulaldehyde
formula: C10H10O3
kcf:
ATOM        13
            1   C8y C    34.6088  -18.6544
            2   C8x C    34.6088  -20.0566
            3   C8x C    35.8232  -20.7578
            4   C8y C    37.0376  -20.0566
            5   C8y C    37.0376  -18.6544
            6   C8x C    35.8232  -17.9532
            7   O1a O    38.2707  -20.7688
            8   O2a O    38.2707  -17.9422
            9   C1a C    38.2707  -16.5399
            10  C2b C    33.3944  -17.9532
            11  C2b C    32.1970  -18.6448
            12  C4a C    31.0077  -17.9581
            13  O4a O    31.0077  -16.5581
BOND        13
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     5   8 1
            9     8   9 1
            10    1  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2


entry: C02668
name: --- - Cysteine thioether
formula: C4H6NO3SR
kcf:
ATOM        10
            1   C1c C    19.5550  -14.9671
            2   C1b C    18.3943  -14.1827
            3   C6a C    20.8841  -14.5003
            4   N1a N    19.6133  -16.4194
            5   S2a S    17.2857  -14.9997
            6   O6a O    22.0317  -15.3172
            7   O6a O    20.8841  -13.1128
            8   C5a C    15.9955  -14.4356
            9   O5a O    15.9955  -13.0935
            10  R   R    14.8608  -15.2783
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 2
            9     8  10 1


entry: C02669
name: --- - D-Galactono-1,5-lactone
formula: C6H10O6
kcf:
ATOM        12
            1   C1y C    21.4096  -13.7466
            2   C1y C    21.4096  -15.0426
            3   O7x O    22.5375  -13.1012
            4   C1b C    19.9779  -12.8084
            5   C1y C    22.5375  -15.6934
            6   O1a O    19.9779  -15.8235
            7   C7x C    23.6601  -13.7466
            8   O1a O    18.4053  -13.6598
            9   C1y C    23.6601  -15.0426
            10  O1a O    22.5267  -16.9894
            11  O7x O    24.7718  -13.0904
            12  O1a O    24.5711  -15.9645
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 2
            11    9  12 1 #Down
            12    7   9 1


entry: C02670
formula: C6H8O6
name:
--- 
- D-Glucuronolactone
- Glucurone
- Glucofuranurono-6,3-lactone
- D-Glucurono-3,6-lactone
- D-Glucurone
- D-Glucuronic acid

kcf:
ATOM        12
            1   C1y C    -0.0138   -0.4414
            2   C1y C    -0.0138    0.3207
            3   C1y C     0.7034   -0.6690
            4   O7x O    -0.8069   -0.6138
            5   C1y C    -0.6724    0.6931
            6   O2x O     0.7069    0.5517
            7   C1y C     1.1483   -0.0621
            8   O1a O     0.9379   -1.3793
            9   C7x C    -1.2586    0.1069
            10  O1a O    -0.6759    1.4448
            11  O1a O     1.8966   -0.0690
            12  O7x O    -1.9517    0.1103
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1 #Down
            10    7  11 1
            11    9  12 2
            12    5   9 1
            13    6   7 1


entry: C02671
name: --- - D-Glutamyl-peptide
formula: C6H8N2O4R2
kcf:
ATOM        14
            1   C1c C    -0.5103   -0.0586
            2   C5a C    -1.2241   -0.4724
            3   C1b C     0.2034   -0.4724
            4   N1b N    -0.5103    0.7655
            5   N1b N    -1.9379   -0.0586
            6   O5a O    -1.2241   -1.2966
            7   C1b C     0.9172   -0.0586
            8   C5a C     0.2034    1.1793
            9   R   R    -2.6552   -0.4724
            10  C6a C     1.6345   -0.4724
            11  O5a O     0.9172    0.7655
            12  R   R     0.2034    2.0035
            13  O6a O     2.3483   -0.0586
            14  O6a O     1.6345   -1.2966
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            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    8  11 2
            11    8  12 1
            12   10  13 1
            13   10  14 2


entry: C02673
formula: C23H30N2O4
name:
--- 
- Desacetoxyvindoline
- 16-Methoxy-2,3-dihydro-3-hydroxy-N-methyltabersonine
- Deacetoxyvindoline

kcf:
ATOM        29
            1   C1z C     0.0690    0.5276
            2   C1y C     0.7241    0.9103
            3   C1y C     0.0690   -0.2310
            4   C8y C    -1.2448    0.5241
            5   C1x C    -0.4207    1.1517
            6   C1z C     1.3897    0.5310
            7   N1y N     0.7172    1.6793
            8   C1z C     0.7310   -0.6138
            9   N1y N    -0.5862   -0.6138
            10  C8y C    -1.2448   -0.2310
            11  C8x C    -1.9035    0.9000
            12  C1x C    -0.0345    1.7241
            13  C1x C     1.3759   -0.2448
            14  C2x C     2.0552    0.9172
            15  C1b C     2.0310    0.1586
            16  C1x C     1.3828    2.0655
            17  C7a C     1.2552   -1.1414
            18  O1a O     0.3241   -1.5621
            19  C1a C    -1.0862   -1.5897
            20  C8x C    -1.9035   -0.6172
            21  C8x C    -2.5517    0.5241
            22  C2x C     2.0552    1.6862
            23  C1a C     2.6828    0.5345
            24  O7a O     1.2586   -2.0448
            25  O7a O     1.9828   -1.3069
            26  C8y C    -2.5517   -0.2310
            27  C1a C     0.4759   -2.5828
            28  O2a O    -3.2034   -0.6034
            29  C1a C    -3.8517   -0.2276
BOND        33
            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 2
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    6  15 1 #Down
            15    7  16 1
            16    8  17 1 #Down
            17    8  18 1 #Up
            18    9  19 1
            19   10  20 1
            20   11  21 2
            21   14  22 2
            22   15  23 1
            23   17  24 1
            24   17  25 2
            25   20  26 2
            26   24  27 1
            27   26  28 1
            28   28  29 1
            29    7  12 1
            30    8  13 1
            31    9  10 1
            32   16  22 1
            33   21  26 1


entry: C02674
name: --- - Deoxyribonolactone - 2-Deoxyribonolactone
formula: C5H8O4
kcf:
ATOM        9
            1   C1y C    -0.3276    0.2517
            2   C1y C    -0.0897   -0.4655
            3   O7x O     0.2793    0.6897
            4   C1b C    -1.0379    0.4724
            5   C1x C     0.6724   -0.4655
            6   O1a O    -0.5207   -1.0724
            7   C7x C     0.9000    0.2414
            8   O1a O    -1.4897   -0.1207
            9   O7x O     1.6138    0.4690
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     7   9 2
            9     5   7 1


entry: C02675
name: --- - Dihydrobiochanin A - 2,3-Dihydrobiochanin A
formula: C16H14O5
kcf:
ATOM        21
            1   C8y C     5.5792    0.4000
            2   C8x C     5.5792   -0.4250
            3   C8y C     6.2954   -0.8375
            4   C8x C     6.2954    0.8125
            5   C8y C     7.0074    0.4000
            6   C8y C     7.0038   -0.4250
            7   C5x C     7.7165   -0.8405
            8   C1y C     8.4328   -0.4311
            9   C1x C     8.4363    0.3939
            10  O2x O     7.7236    0.8094
            11  C8y C     9.1455   -0.8466
            12  C8x C     9.1378   -1.6707
            13  C8x C     9.8505   -2.0863
            14  C8y C    10.5667   -1.6768
            15  C8x C    10.5702   -0.8518
            16  C8x C     9.8575   -0.4363
            17  O5x O     7.7130   -1.6655
            18  O2a O    11.2794   -2.0924
            19  C1a C    11.9956   -1.6829
            20  O1a O     6.2973   -1.6625
            21  O1a O     4.8649    0.8129
BOND        23
            1    10   5 1
            2     8  11 1
            3     1   2 2
            4     2   3 1
            5     3   6 2
            6     5   4 2
            7     4   1 1
            8    11  12 2
            9    12  13 1
            10   13  14 2
            11   14  15 1
            12   15  16 2
            13   16  11 1
            14    5   6 1
            15    7  17 2
            16    6   7 1
            17   14  18 1
            18    7   8 1
            19   18  19 1
            20    8   9 1
            21    3  20 1
            22    9  10 1
            23    1  21 1


entry: C02677
name: --- - Dimethyl telluride
formula: C2H6Te
kcf:
ATOM        3
            1   Z   Te   -0.0966   -0.0586
            2   C1a C     0.8448    0.4931
            3   C1a C    -0.7483   -0.4345
BOND        2
            1     1   2 1
            2     1   3 1


entry: C02678
name: --- - Dodecanedioic acid
formula: C12H22O4
kcf:
ATOM        16
            1   C6a C     3.5724   -0.1862
            2   C1b C     2.9241    0.1862
            3   O6a O     3.5690   -0.9379
            4   O6a O     4.2207    0.1897
            5   C1b C     2.2724   -0.1862
            6   C1b C     1.6241    0.1862
            7   C1b C     0.9759   -0.1862
            8   C1b C     0.3241    0.1862
            9   C1b C    -0.3241   -0.1862
            10  C1b C    -0.9759    0.1862
            11  C1b C    -1.6241   -0.1862
            12  C1b C    -2.2724    0.1862
            13  C1b C    -2.9241   -0.1862
            14  C6a C    -3.5724    0.1862
            15  O6a O    -3.5690    0.9379
            16  O6a O    -4.2207   -0.1897
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 2


entry: C02679
name: --- - Dodecanoic acid - Dodecanoate - Dodecylcarboxylate - Lauric acid
formula: C12H24O2
kcf:
ATOM        14
            1   C1a C    23.2783  -18.0184
            2   C1b C    21.5012  -17.3195
            3   C1b C    20.2899  -18.0184
            4   C6a C    18.7928  -17.3195
            5   O6a O    17.5873  -18.0184
            6   O6a O    18.7928  -15.9161
            7   C1b C    21.5012  -17.3195
            8   C1b C    20.2899  -18.0184
            9   C1b C    21.5012  -17.3195
            10  C1b C    20.2899  -18.0184
            11  C1b C    21.5012  -17.3195
            12  C1b C    20.2899  -18.0184
            13  C1b C    21.5012  -17.3195
            14  C1b C    20.2899  -18.0184
BOND        13
            1     4   5 1
            2     4   6 2
            3     1   2 1
            4     2   3 1
            5     3   7 1
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13   14   4 1


entry: C02681
name: --- - Ecdysone palmitate
formula: C43H74O7
kcf:
ATOM        50
            1   C2y C     1.6690   -0.0621
            2   C1z C     2.2931    0.3034
            3   C1y C     1.0448    0.2966
            4   C2x C     1.6586   -0.7448
            5   C1z C     2.2966    1.0241
            6   C1x C     3.5586    0.2966
            7   O1a O     2.2931   -0.4000
            8   C1z C     0.4276   -0.0655
            9   C1x C     1.0379    1.0172
            10  C5x C     1.0517   -1.1379
            11  C1y C     2.9241    1.3862
            12  C1x C     1.6655    1.3828
            13  C1a C     2.2724    1.7103
            14  C1x C     3.5483    1.0207
            15  C1y C     0.4276   -0.7793
            16  C1x C    -0.1897    0.2862
            17  C1a C     0.3552    0.6379
            18  O5x O     1.0379   -1.8000
            19  C1c C     2.9241    2.0897
            20  C1x C    -0.1897   -1.1414
            21  C1y C    -0.8034   -0.0655
            22  C1c C     3.5379    2.4414
            23  C1a C     2.3172    2.4448
            24  C1y C    -0.8034   -0.7793
            25  O1a O    -1.4138    0.2862
            26  C1b C     4.1483    2.0862
            27  O1a O     3.5414    3.1483
            28  O7a O    -1.4138   -1.1310
            29  C1b C     4.7586    2.4379
            30  C7a C    -2.0241   -0.7759
            31  C1d C     5.3690    2.0828
            32  C1b C    -2.6345   -1.1276
            33  O7a O    -2.0241   -0.0724
            34  C1a C     5.9793    2.4345
            35  C1a C     5.3655    1.3759
            36  O1a O     5.9724    1.7310
            37  C1b C    -3.2448   -0.7759
            38  C1b C    -3.8552   -1.1276
            39  C1b C    -4.4655   -0.7759
            40  C1b C    -5.0759   -1.1276
            41  C1b C    -5.6862   -0.7759
            42  C1b C    -6.2966   -1.1241
            43  C1b C    -6.2862   -1.8448
            44  C1b C    -5.7035   -2.1931
            45  C1b C    -5.0862   -1.8552
            46  C1b C    -4.4724   -2.2000
            47  C1b C    -3.8655   -1.8414
            48  C1b C    -3.2517   -2.1897
            49  C1b C    -2.6448   -1.8310
            50  C1a C    -2.0310   -2.1759
BOND        53
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    5  13 1 #Up
            13    6  14 1
            14    8  15 1
            15    8  16 1
            16    8  17 1 #Up
            17   10  18 2
            18   11  19 1 #Up
            19   15  20 1
            20   16  21 1
            21   19  22 1
            22   19  23 1 #Down
            23   20  24 1
            24   21  25 1 #Up
            25   22  26 1
            26   22  27 1 #Down
            27   24  28 1 #Up
            28   26  29 1
            29   28  30 1
            30   29  31 1
            31   30  32 1
            32   30  33 2
            33   31  34 1
            34   31  35 1
            35   31  36 1
            36   32  37 1
            37   37  38 1
            38   38  39 1
            39   39  40 1
            40   40  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   44  45 1
            45   45  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50    9  12 1
            51   10  15 1
            52   11  14 1
            53   21  24 1


entry: C02686
formula: C25H46NO8R
name:
--- 
- Galactosylceramide
- Galactocerebroside
- D-Galactosyl-N-acylsphingosine
- Cerebroside
- D-Galactosylceramide

kcf:
ATOM        35
            1   C1y C    -0.9549  -12.3142
            2   O2x O    -1.6975  -11.8852
            3   O2a O    -0.1003  -11.9211
            4   C1y C    -0.9583  -13.1612
            5   C1y C    -2.4292  -12.3142
            6   C1b C     0.6210  -12.3322
            7   C1y C    -1.6975  -13.5902
            8   O1a O    -0.2156  -13.5902
            9   C1y C    -2.4292  -13.1612
            10  C1b C    -3.1573  -11.8852
            11  C1c C     1.3201  -11.9211
            12  O1a O    -1.7010  -14.4372
            13  O1a O    -3.1650  -13.5902
            14  O1a O    -3.8102  -12.4365
            15  C1c C     2.0303  -12.3322
            16  N1b N     1.3201  -11.1100
            17  C2b C     2.7371  -11.9211
            18  O1a O     2.0303  -13.1467
            19  C5a C     2.0193  -10.7059
            20  C2b C     3.4439  -12.3322
            21  O5a O     2.0193   -9.8948
            22  R   R     2.7225  -11.1100
            23  C1b C     4.1464  -11.9211
            24  C1b C     4.8497  -12.3322
            25  C1b C     5.5599  -11.9211
            26  C1b C     6.2667  -12.3322
            27  C1b C     6.9693  -11.9211
            28  C1b C     7.6725  -12.3322
            29  C1b C     8.3828  -11.9211
            30  C1b C     9.0819  -12.3322
            31  C1b C     9.7887  -11.9211
            32  C1b C    10.5065  -12.3322
            33  C1b C    11.2056  -11.9211
            34  C1b C    11.9158  -12.3322
            35  C1a C    12.6115  -11.9211
BOND        35
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1 #Up
            12    9  13 1 #Up
            13   10  14 1
            14   11  15 1
            15   11  16 1 #Down
            16   15  17 1
            17   15  18 1 #Up
            18   16  19 1
            19   17  20 2
            20   19  21 2
            21   19  22 1
            22   20  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35    7   9 1


entry: C02688
name: --- - Glycerol monoester
formula: C4H7O4R
kcf:
ATOM        9
            1   C1c C    -0.7138    0.6034
            2   C1b C    -0.0621    0.2310
            3   C1b C    -0.7138    1.3552
            4   O1a O    -1.3621    0.2310
            5   O7a O    -0.0621   -0.5207
            6   O1a O    -0.0621    1.7310
            7   C7a C     0.7690   -1.0621
            8   O7a O     1.4379   -0.7207
            9   R   R     0.7724   -1.8448
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     7   8 2
            8     7   9 1


entry: C02691
name: --- - Heteropyrithiamine
formula: C11H13N4
kcf:
ATOM        15
            1   C8y C    -0.5207    0.4621
            2   C8y C    -0.5207   -0.3655
            3   C1b C     0.1931    0.8793
            4   C8x C    -1.2448    0.8759
            5   N5x N    -1.2448   -0.7897
            6   N1a N     0.1931   -0.7828
            7   N5y N     0.9103    0.4724 #+
            8   N5x N    -1.9552    0.4621
            9   C8y C    -1.9552   -0.3655
            10  C8x C     0.9103   -0.3517
            11  C8x C     1.6172    0.8897
            12  C1a C    -2.6690   -0.7793
            13  C8x C     1.6241   -0.7586
            14  C8x C     2.3345    0.4828
            15  C8x C     2.3379   -0.3448
BOND        16
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     7  10 2
            10    7  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 2
            14   13  15 2
            15    8   9 1
            16   14  15 1


entry: C02692
name: --- - Hexose-1,5-lactone
formula: C6H10O6
kcf:
ATOM        12
            1   C1y C    -0.5448    0.3793
            2   C1y C    -0.5448   -0.3793
            3   O7x O     0.1069    0.7552
            4   C1b C    -1.1931    0.7552
            5   C1y C     0.1069   -0.7621
            6   O1a O    -1.1966   -0.7517
            7   C7x C     0.7621    0.3793
            8   O1a O    -1.1931    1.5035
            9   C1y C     0.7621   -0.3793
            10  O1a O     0.1034   -1.5103
            11  O7x O     1.4138    0.7552
            12  O1a O     1.4138   -0.7517
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    7  11 2
            11    9  12 1
            12    7   9 1


entry: C02693
name: --- - Indole-3-acetamide
formula: C10H10N2O
kcf:
ATOM        13
            1   C8y C    -0.7414    0.2172
            2   C8y C    -0.7414   -0.5414
            3   C8y C     0.5724    0.2172
            4   C8x C    -1.3966    0.5931
            5   N4x N    -0.0828   -0.9207
            6   C8x C    -1.3966   -0.9241
            7   C8x C     0.5724   -0.5414
            8   C1b C     1.1035    0.7483
            9   C8x C    -2.0483    0.2172
            10  C8x C    -2.0483   -0.5414
            11  C5a C     1.8276    0.5552
            12  N1a N     2.3586    1.0862
            13  O5a O     2.0207   -0.1690
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 2
            7     3   8 1
            8     4   9 2
            9     6  10 2
            10    8  11 1
            11   11  12 1
            12   11  13 2
            13    5   7 1
            14    9  10 1


entry: C02695
name: --- - Isomaltosaccharide
formula: (C12H20O11)n
kcf:
ATOM        25
            1   C1y C    -0.7862    0.1483
            2   O2x O    -1.5103    0.5552
            3   O2a O    -0.0690    0.5552
            4   C1y C    -0.7862   -0.6931
            5   C1y C    -2.2310    0.1483
            6   C1b C     0.5724    1.0897
            7   C1y C    -1.5103   -1.1000
            8   O1a O    -0.0690   -1.1000
            9   C1y C    -2.2310   -0.6931
            10  C1b C    -2.9379    0.5552
            11  C1y C     1.2828    0.6793
            12  O1a O    -1.5103   -1.9276
            13  O1a O    -2.9379   -1.1000
            14  O1a O    -3.9517    0.0241
            15  O2x O     2.0035    1.0897
            16  C1y C     1.2828   -0.1552
            17  Z   *    -5.1069    0.0276
            18  C1y C     2.7241    0.6793
            19  C1y C     2.0035   -0.5690
            20  O1a O     0.5724   -0.5690
            21  C1y C     2.7241   -0.1552
            22  O1a O     3.4379    1.0931
            23  O1a O     2.0035   -1.3966
            24  O1a O     3.4448   -0.5690
            25  Z   *     4.6310    1.1000
BOND        26
            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 #Down
            13   10  14 1
            14   11  15 1
            15   11  16 1
            16   14  17 1
            17   15  18 1
            18   16  19 1
            19   16  20 1 #Down
            20   18  21 1
            21   18  22 1 #Down
            22   19  23 1 #Up
            23   21  24 1 #Down
            24   22  25 1
            25    7   9 1
            26   19  21 1


entry: C02699
name: --- - L-Citrulline ester
formula: C6H12N3O3R
kcf:
ATOM        13
            1   C1c C    -0.8586    0.7862
            2   C1b C    -0.2069    0.4103
            3   C7a C    -0.8586    1.5345
            4   N1a N    -1.5069    0.4103
            5   C1b C    -0.2069   -0.3414
            6   O7a O    -0.2069    1.9069
            7   O7a O    -1.5069    1.9069
            8   C1b C     0.4414   -0.7138
            9   R   R     0.5448    1.4586
            10  N1b N     0.4414   -1.4655
            11  C5a C     1.0897   -1.8414
            12  N1a N     1.0897   -2.5897
            13  O5a O     1.7414   -1.4655
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     6   9 1
            9     8  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 2


entry: C02700
name: --- - L-Formylkynurenine - N-Formyl-L-kynurenine - N-Formylkynurenine
formula: C11H12N2O4
kcf:
ATOM        17
            1   C8y C    -0.0586   -0.4724
            2   C8y C     0.6000   -0.8448
            3   C5a C    -0.0621    0.2793
            4   C8x C    -0.7069   -0.8448
            5   C8x C     0.6000   -1.6035
            6   N1b N     1.5759   -0.5345
            7   C1b C    -0.7103    0.6517
            8   O5a O     0.5897    0.6552
            9   C8x C    -0.7069   -1.6035
            10  C8x C    -0.0586   -1.9862
            11  C4a C     2.2276   -0.9103
            12  C1c C    -0.7138    1.4034
            13  O4a O     2.2310   -1.6586
            14  C6a C    -1.3621    1.7759
            15  N1a N    -0.0655    1.7793
            16  O6a O    -1.3621    2.5241
            17  O6a O    -2.0103    1.3966
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     5  10 1
            10    6  11 1
            11    7  12 1
            12   11  13 2
            13   12  14 1
            14   12  15 1 #Up
            15   14  16 1
            16   14  17 2
            17    9  10 2


entry: C02702
name: --- - L-Prolyl-tRNA(Pro)
formula: C15H24NO11PR2(C5H8O6PR)n
kcf:
ATOM        43
            1   C1y C     0.1345    0.4414
            2   C1y C    -0.0966    1.1414
            3   C1y C     0.8793    0.4414
            4   O2b O    -0.3138   -0.1828
            5   O2x O     0.4931    1.5621
            6   C1b C    -0.8310    1.3759
            7   C1y C     1.0931    1.1276
            8   O1a O     1.3172   -0.1517
            9   P1b P    -0.3172   -0.9552
            10  O2b O    -0.9897    2.4276
            11  R   R     1.8000    1.3517
            12  O2b O     0.4517   -0.9552
            13  O1c O    -0.3207   -1.7276
            14  O3b O    -1.0897   -0.9483
            15  P1b P    -1.7103    2.4241
            16  C1b C     0.6034   -2.0000
            17  O2b O    -1.7069    3.1448
            18  O1c O    -1.7138    1.7000
            19  O3b O    -2.4310    2.4276
            20  C1y C     1.3379   -2.2414
            21  C1y C    -1.2793    3.7310
            22  C1y C     1.5655   -2.9414
            23  O2x O     1.9310   -1.8172
            24  C1y C    -1.5035    4.4172
            25  C1y C    -0.5345    3.7310
            26  O7a O     1.1138   -3.5621
            27  C1y C     2.3172   -2.9414
            28  C1y C     2.5276   -2.2517
            29  O2x O    -0.9207    4.8448
            30  C1b C    -2.1931    4.6414
            31  C1y C    -0.3172    4.4103
            32  O1a O    -0.1000    3.1379
            33  C7a C     0.3483   -3.4793
            34  O1a O     2.7552   -3.5345
            35  R   R     3.2621   -2.0069
            36  O1a O    -2.7345    4.1483
            37  R   R     0.3862    4.6276
            38  C1y C    -0.1034   -4.1000
            39  O7a O     0.0379   -2.7793
            40  C1x C    -0.8759   -4.1000
            41  N1x N     0.1310   -4.8310
            42  C1x C    -1.1138   -4.8310
            43  C1x C    -0.4931   -5.2828
BOND        46
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   21  17 1 #Down
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1 #Down
            26   22  27 1
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1
            33   27  34 1 #Down
            34   28  35 1 #Up
            35   30  36 1
            36   31  37 1 #Up
            37   38  33 1 #Up
            38   33  39 2
            39   38  40 1
            40   38  41 1
            41   40  42 1
            42   41  43 1
            43    5   7 1
            44   27  28 1
            45   29  31 1
            46   42  43 1


entry: C02703
name: --- - L-Serine O-sulfate
formula: C3H7NO6S
kcf:
ATOM        11
            1   S4a S    -1.2931   -0.1000
            2   O2a O    -0.5414   -0.1000
            3   O1d O    -1.2931    0.6483
            4   O3c O    -2.0448   -0.1000
            5   O3c O    -1.3000   -0.8517
            6   C1b C     0.1000    0.2724
            7   C1c C     0.7517   -0.1000
            8   C6a C     1.4069    0.2724
            9   N1a N     0.7517   -0.8552
            10  O6a O     2.0552   -0.1034
            11  O6a O     1.4069    1.0172
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1 #Up
            9     8  10 1
            10    8  11 2


entry: C02704
name: --- - Monomethyl sulfate - Methyl sulfate
formula: CH4O4S
kcf:
ATOM        6
            1   S4a S    -0.2552   -0.0966
            2   O2a O     0.4966   -0.0966
            3   O1d O    -0.2552    0.6552
            4   O3c O    -1.0035   -0.0966
            5   O3c O    -0.2552   -0.8448
            6   C1a C     1.2759    0.4759
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     2   6 1


entry: C02705
name: --- - Mucus glycoprotein
formula: C28H47N5O18
kcf:
ATOM        51
            1   C1y C    -0.6379    0.7103
            2   C1y C    -1.1345    0.0655
            3   O2a O     0.1552    0.6034
            4   O2x O    -0.9448    1.4586
            5   C1y C    -1.9345    0.1759
            6   N1b N    -0.8379   -0.6828
            7   C1y C     0.9483    0.4931
            8   C1y C    -1.7517    1.5655
            9   C1y C    -2.2414    0.9310
            10  O1a O    -2.4276   -0.4552
            11  C5a C    -1.3310   -1.3138
            12  C1y C     1.4379    1.1310
            13  C1y C     1.2552   -0.2586
            14  C1b C    -2.0586    2.3069
            15  O2a O    -3.0379    1.0414
            16  C1a C    -1.0276   -2.0621
            17  O5a O    -2.1207   -1.2034
            18  O2x O     2.2483    1.0241
            19  C1b C     1.1345    1.8724
            20  C1y C     2.0552   -0.3759
            21  O1a O     0.7586   -0.8897
            22  O1a O    -1.5655    2.9414
            23  C1y C    -3.8310    1.1448
            24  C1y C     2.5517    0.2690
            25  O1a O     1.6276    2.5069
            26  N1b N     2.3552   -1.1207
            27  O2x O    -4.1379    1.8966
            28  C1y C    -4.3276    0.4966
            29  N1b N     3.3483    0.1621
            30  C5a C     1.8655   -1.7552
            31  C1y C    -4.9414    2.0000
            32  C1y C    -5.1276    0.6138
            33  O1a O    -4.0241   -0.2448
            34  C5a C     3.6517   -0.5793
            35  C1a C     2.1655   -2.4966
            36  O5a O     1.0655   -1.6448
            37  C1y C    -5.4345    1.3655
            38  C1b C    -5.2448    2.7448
            39  O1a O    -5.6207   -0.0172
            40  C1b C     4.4517   -0.6862
            41  O5a O     3.1621   -1.2138
            42  O1a O    -6.2310    1.4759
            43  O1a O    -4.7552    3.3793
            44  C1c C     4.7586   -1.4310
            45  N1b N     4.2655   -2.0655
            46  C5a C     5.5517   -1.5345
            47  C5a C     4.5690   -2.8069
            48  N1a N     6.0448   -0.9000
            49  O5a O     5.8552   -2.2793
            50  C1a C     5.3655   -2.9138
            51  O5a O     4.0793   -3.4414
BOND        53
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     7   3 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Up
            14    9  15 1 #Down
            15   11  16 1
            16   11  17 2
            17   12  18 1
            18   12  19 1 #Up
            19   13  20 1
            20   13  21 1 #Up
            21   14  22 1
            22   23  15 1 #Up
            23   18  24 1
            24   19  25 1
            25   20  26 1 #Down
            26   23  27 1
            27   23  28 1
            28   24  29 1
            29   26  30 1
            30   27  31 1
            31   28  32 1
            32   28  33 1 #Up
            33   29  34 1
            34   30  35 1
            35   30  36 2
            36   31  37 1
            37   31  38 1 #Up
            38   32  39 1 #Up
            39   34  40 1
            40   34  41 2
            41   37  42 1 #Down
            42   38  43 1
            43   40  44 1
            44   44  45 1 #Up
            45   44  46 1
            46   45  47 1
            47   46  48 1
            48   46  49 2
            49   47  50 1
            50   47  51 2
            51    8   9 1
            52   20  24 1
            53   32  37 1


entry: C02709
name: --- - N-Acetoxyarylamine
formula: C8H9NO2
kcf:
ATOM        11
            1   C8y C    -0.4552    0.0379
            2   N1b N     0.2586    0.4483
            3   C8x C    -0.4552   -0.7931
            4   C8x C    -1.1690    0.4483
            5   O7a O     0.9759    0.0414
            6   C8x C    -1.1690   -1.2103
            7   C8x C    -1.8897    0.0379
            8   C7a C     1.6931    0.4517
            9   C8x C    -1.8897   -0.7931
            10  C1a C     2.4103    0.0448
            11  O7a O     1.6897    1.2828
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     8  10 1
            10    8  11 2
            11    7   9 2


entry: C02710
name: --- - N-Acetyl-L-leucine
formula: C8H15NO3
kcf:
ATOM        12
            1   C1c C     0.0000    0.2759
            2   C1b C    -0.7138    0.6862
            3   N1b N     0.0000   -0.5483
            4   C6a C     0.7138    0.6862
            5   C1c C    -1.4276    0.2759
            6   C5a C     0.7138   -0.9621
            7   O6a O     1.4276    0.2759
            8   O6a O     0.7138    1.5138
            9   C1a C    -2.1448    0.6862
            10  C1a C    -1.4276   -0.5483
            11  C1a C     0.7138   -1.7862
            12  O5a O     1.4276   -0.5483
BOND        11
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 2


entry: C02711
name: --- - N-Acetylhexosamine
formula: C8H15NO6
kcf:
ATOM        15
            1   C1y C     0.3448   -0.0276
            2   C1y C    -0.3690   -0.4483
            3   C1y C     0.3448    0.7931
            4   N1b N     1.1862   -0.5345
            5   C1y C    -1.0690   -0.0276
            6   O1a O    -0.3690   -1.2586
            7   O2x O    -0.3690    1.1931
            8   O1a O     1.0448    1.1966
            9   C5a C     1.8828   -0.9379
            10  C1y C    -1.0690    0.7931
            11  O1a O    -1.7759   -0.4345
            12  C1a C     1.8793   -1.7517
            13  O5a O     2.5862   -0.5345
            14  C1b C    -1.7724    1.1931
            15  O1a O    -2.4793    0.7931
BOND        15
            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    9  12 1
            12    9  13 2
            13   10  14 1
            14   14  15 1
            15    7  10 1


entry: C02712
name: --- - N-Acetylmethionine
formula: C7H13NO3S
kcf:
ATOM        12
            1   C1c C     0.5966    0.2069
            2   N1b N     0.5966   -0.6172
            3   C6a C     1.3103    0.6172
            4   C1b C    -0.1207    0.6172
            5   C5a C    -0.1207   -1.0310
            6   O6a O     2.0241    0.2069
            7   O6a O     1.3103    1.4448
            8   C1b C    -0.8345    0.2069
            9   C1a C    -0.1207   -1.8552
            10  O5a O    -0.8345   -0.6172
            11  S2a S    -1.5483    0.6172
            12  C1a C    -2.2621    0.2069
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    8  11 1
            11   11  12 1


entry: C02713
name: --- - N-Acetylmuramate - N-Acetylmuramic acid
formula: C11H19NO8
kcf:
ATOM        20
            1   C1y C     0.0000    0.1241
            2   C1y C     0.6966    0.5276
            3   C1y C    -0.6862    0.5276
            4   O2a O     0.0034   -0.6724
            5   C1y C     0.6966    1.3276
            6   N1b N     1.3103   -0.0759
            7   C1y C    -0.6862    1.3276
            8   O1a O    -1.3759    0.1241
            9   C1c C    -0.4310   -1.3759
            10  O2x O     0.0000    1.7310
            11  O1a O     1.3931    1.7310
            12  C5a C     2.1000   -0.5069
            13  C1b C    -1.3759    1.7310
            14  C6a C    -1.2552   -1.3517
            15  C1a C    -0.0379   -2.1034
            16  C1a C     2.8724   -0.1103
            17  O5a O     2.1034   -1.4862
            18  O1a O    -1.9862    1.2069
            19  O6a O    -1.6448   -0.6241
            20  O6a O    -1.6897   -2.0517
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Either
            11    6  12 1
            12    7  13 1 #Up
            13    9  14 1
            14    9  15 1 #Down
            15   12  16 1
            16   12  17 2
            17   13  18 1
            18   14  19 1
            19   14  20 2
            20    7  10 1


entry: C02714
name: --- - N-Acetylputrescine
formula: C6H14N2O
kcf:
ATOM        9
            1   C1b C     0.1552    0.0931
            2   N1b N     0.8828   -0.3103
            3   C1b C    -0.5552   -0.3310
            4   C5a C     1.5966    0.1172
            5   C1b C    -1.2759    0.0724
            6   C1a C     2.3207   -0.2897
            7   O5a O     1.5828    0.9448
            8   C1b C    -1.9862   -0.3517
            9   N1a N    -2.7172    0.0552
BOND        8
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     4   7 2
            7     5   8 1
            8     8   9 1


entry: C02715
name: --- - N-Acyl-L-aspartate
formula: C5H6NO5R
kcf:
ATOM        12
            1   C1c C     0.0000    0.2759
            2   C1b C     0.7138    0.6862
            3   N1b N     0.0000   -0.5483
            4   C6a C    -0.7138    0.6862
            5   C6a C     1.4276    0.2759
            6   C5a C    -0.7138   -0.9621
            7   O6a O    -1.4276    0.2759
            8   O6a O    -0.7138    1.5138
            9   O6a O     2.1448    0.6862
            10  O6a O     1.4276   -0.5483
            11  O5a O    -1.4276   -0.5483
            12  R   R    -0.7138   -1.7862
BOND        11
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    6  12 1


entry: C02716
name: --- - N-Acyl-L-glutamine
formula: C6H9N2O4R
kcf:
ATOM        13
            1   C1c C     0.7138    0.0966
            2   C1b C     0.0000    0.5069
            3   N1b N     0.7138   -0.7310
            4   C6a C     1.4276    0.5069
            5   C1b C    -0.7138    0.0966
            6   C5a C     0.0000   -1.1414
            7   O6a O     2.1448    0.0966
            8   O6a O     1.4276    1.3310
            9   C5a C    -1.4276    0.5069
            10  O5a O    -0.7138   -0.7310
            11  R   R     0.0000   -1.9690
            12  N1a N    -2.1448    0.0966
            13  O5a O    -1.4276    1.3310
BOND        12
            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 2
            10    6  11 1
            11    9  12 1
            12    9  13 2


entry: C02717
name: --- - N-Feruloyltyramine
formula: C18H19NO4
kcf:
ATOM        23
            1   C8y C     1.1759    1.4241
            2   C8x C     1.8793    1.8379
            3   C8x C     0.4690    1.8310
            4   C2b C     1.1897    0.6172
            5   C8y C     1.8759    2.6586
            6   C8x C     0.4621    2.6517
            7   C2b C     0.4862    0.2034
            8   C8y C     1.1724    3.0655
            9   O2a O     2.5862    3.0655
            10  C5a C     0.4931   -0.6069
            11  O1a O     1.1690    3.8793
            12  C1a C     2.5897    3.8862
            13  N1b N    -0.4862   -1.0828
            14  O5a O     1.2000   -1.0035
            15  C1b C    -1.1897   -0.6828
            16  C1b C    -1.8862   -1.0862
            17  C8y C    -1.8862   -1.9035
            18  C8x C    -2.5897   -2.3034
            19  C8x C    -1.1724   -2.3034
            20  C8x C    -2.5897   -3.1241
            21  C8x C    -1.1724   -3.1241
            22  C8y C    -1.8862   -3.5448
            23  O1a O    -1.8862   -4.3552
BOND        24
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 2
            7     5   8 2
            8     5   9 1
            9     7  10 1
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   10  14 2
            14   13  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 2
            18   17  19 1
            19   18  20 1
            20   19  21 2
            21   20  22 2
            22   22  23 1
            23    6   8 1
            24   21  22 1


entry: C02718
name: --- - N-Formiminoglycine - Formiminoglycine - N-Formimidoylglycine
formula: C3H6N2O2
kcf:
ATOM        7
            1   C1b C    19.1776  -13.7513
            2   C6a C    20.3878  -14.4530
            3   N1b N    17.7574  -14.4530
            4   O6a O    20.3878  -15.9897
            5   O6a O    21.5980  -13.7450
            6   C2b C    16.6108  -13.7513
            7   N2a N    15.4006  -14.4530
BOND        6
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     6   7 2


entry: C02720
name: --- - N-Hydroxyarylamine - Hydroxylaminobenzene - (Hydroxyamino)benzene
formula: C6H7NO
kcf:
ATOM        8
            1   C8y C    18.3965  -14.4363
            2   C8x C    17.1947  -15.1268
            3   C8x C    19.6178  -15.1268
            4   N1b N    18.3902  -13.1124
            5   C8x C    17.1947  -16.5333
            6   C8x C    19.6178  -16.5333
            7   O1b O    19.5922  -12.3456
            8   C8x C    18.3965  -17.2493
BOND        8
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     6   8 1


entry: C02721
name: --- - N-Methyl-L-alanine
formula: C4H9NO2
kcf:
ATOM        7
            1   C1c C    17.7983  -14.5717
            2   C6a C    19.0757  -14.1378
            3   N1b N    17.7861  -16.0196
            4   C1a C    16.6797  -13.8198
            5   O6a O    20.1575  -14.9077
            6   O6a O    19.0757  -12.8114
            7   C1a C    19.2773  -16.9181
BOND        6
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1


entry: C02722
name: --- - N-Methylhexanamide
formula: C7H15NO
kcf:
ATOM        9
            1   C5a C    19.7745  -15.0635
            2   C1b C    18.6413  -15.7203
            3   N1b N    20.9077  -15.7203
            4   O5a O    19.7745  -13.7555
            5   C1b C    17.5022  -15.0635
            6   C1a C    22.4019  -14.5387
            7   C1b C    16.3691  -15.7203
            8   C1b C    15.2359  -15.0635
            9   C1a C    14.0968  -15.7203
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     7   8 1
            8     8   9 1


entry: C02723
name: --- - N-Methylputrescine
formula: C5H14N2
kcf:
ATOM        7
            1   C1b C    18.5957  -15.0229
            2   C1b C    19.7467  -14.3589
            3   C1b C    17.4506  -14.3589
            4   C1b C    20.8918  -15.0229
            5   N1b N    15.8916  -15.2177
            6   N1a N    22.0368  -14.3589
            7   C1a C    14.6766  -14.4899
BOND        6
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1


entry: C02724
name: --- - N-Methylpyridinium
formula: C6H8N
kcf:
ATOM        7
            1   N5y N    -0.0034   -0.5966 #+
            2   C8x C    -0.7138   -0.1759
            3   C8x C     0.7172   -0.1759
            4   C1a C    -0.0034   -1.4207
            5   C8x C    -0.7138    0.6517
            6   C8x C     0.7172    0.6517
            7   C8x C    -0.0034    1.0621
BOND        7
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     5   7 2
            7     6   7 1


entry: C02725
name: --- - N3'-Acetylneomycin
formula: C25H48N6O14
kcf:
ATOM        45
            1   C1y C    22.4264  -13.4068
            2   C1y C    23.0045  -14.5688
            3   C1y C    23.3798  -13.8181
            4   O2a O    21.1273  -13.4068
            5   O2a O    21.7529  -14.2351
            6   C1y C    24.6015  -13.8836
            7   C1x C    24.8459  -13.1505
            8   N1b N    23.7136  -12.5665
            9   C1y C    21.1273  -12.1136
            10  C1y C    20.2394  -16.1004
            11  C1y C    25.5430  -14.3663
            12  O1a O    24.2619  -15.1231
            13  C5a C    24.7863  -11.4223
            14  O2x O    20.4300  -10.8980
            15  C1y C    20.1856  -11.6250
            16  C1y C    19.8400  -17.3400
            17  O2x O    19.1845  -15.3436
            18  N1a N    26.1807  -13.2459
            19  C1a C    24.4048  -10.1828
            20  O5a O    26.0437  -11.7144
            21  C1y C    18.9700  -11.5654
            22  C1y C    18.5946  -12.3163
            23  N1a N    19.2501  -12.8094
            24  C1y C    18.5350  -17.3400
            25  O1a O    20.6028  -18.3888
            26  C1y C    18.1417  -16.1004
            27  C1y C    18.0105  -11.1543
            28  C1b C    19.3633  -10.3437
            29  O1a O    17.3044  -12.5384
            30  O2a O    16.5847  -19.0340
            31  C1b C    17.0481  -15.6253
            32  O1a O    16.9542  -11.5878
            33  N1a N    20.6566   -9.8610
            34  C1y C    15.0071  -17.9300
            35  O1a O    16.1527  -16.4194
            36  O2x O    14.3097  -16.7142
            37  C1y C    14.0655  -17.4473
            38  C1y C    12.8439  -17.3816
            39  C1y C    12.4683  -18.1326
            40  N1a N    13.7080  -18.7464
            41  C1y C    11.8903  -16.9705
            42  C1b C    12.8320  -19.0086
            43  O1a O    11.1692  -18.1326
            44  O1a O    10.7104  -17.2923
            45  N1a N    11.7593  -19.6701
BOND        48
            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    10   5 1 #Up
            10    6  11 1
            11    6  12 1
            12    8  13 1
            13    9  14 1
            14    9  15 1
            15   10  16 1
            16   10  17 1
            17   11  18 1
            18   13  19 1
            19   13  20 2
            20   14  21 1
            21   15  22 1
            22   15  23 1
            23   16  24 1
            24   16  25 1 #Down
            25   17  26 1
            26   21  27 1
            27   21  28 1
            28   22  29 1
            29   24  30 1 #Down
            30   26  31 1 #Up
            31   27  32 1
            32   28  33 1
            33   30  34 1
            34   31  35 1
            35   34  36 1
            36   34  37 1
            37   36  38 1
            38   37  39 1
            39   37  40 1
            40   38  41 1
            41   38  42 1
            42   39  43 1
            43   41  44 1
            44   42  45 1
            45    7  11 1
            46   22  27 1
            47   24  26 1
            48   39  41 1


entry: C02726
name: --- - N4-Phosphoagmatine
formula: C5H15N4O3P
kcf:
ATOM        13
            1   P1b P    13.9286  -14.8009
            2   N1b N    15.8567  -14.8009
            3   O1c O    12.6552  -14.7813
            4   O1c O    13.9420  -13.4650
            5   O3b O    13.9286  -16.1680
            6   C1b C    17.0414  -14.1140
            7   C1b C    18.2260  -14.8009
            8   C1b C    19.4168  -14.1140
            9   C1b C    20.6014  -14.8009
            10  N1b N    21.7922  -14.1140
            11  C2c C    23.0468  -14.8009
            12  N1a N    24.2313  -14.1140
            13  N2a N    23.0468  -16.1680
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 2


entry: C02727
name: --- - N6-Acetyl-L-lysine
formula: C8H16N2O3
kcf:
ATOM        13
            1   C1a C     9.6600  -41.0900
            2   C5a C    10.8724  -41.7900
            3   N1b N    12.0849  -41.0900
            4   C1b C    13.2973  -41.7900
            5   C1b C    14.5097  -41.0900
            6   C1b C    15.7222  -41.7900
            7   C1b C    16.9346  -41.0900
            8   C1c C    18.1470  -41.7900
            9   C6a C    19.3595  -41.0900
            10  O6a O    20.5719  -41.7900
            11  O5a O    10.8724  -43.1898
            12  O6a O    19.3595  -39.6903
            13  N1a N    18.1470  -43.1899
BOND        12
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    2  11 2
            11    9  12 2
            12    8  13 1 #Up


entry: C02728
name: --- - N6-Methyl-L-lysine
formula: C7H16N2O2
kcf:
ATOM        11
            1   C1c C    20.9791  -14.9964
            2   C1b C    19.8992  -14.2562
            3   C6a C    22.2166  -14.5595
            4   N1a N    21.0275  -16.3674
            5   C1b C    18.6494  -14.7052
            6   O6a O    23.2965  -15.3239
            7   O6a O    22.2166  -13.2613
            8   C1b C    17.8061  -13.6920
            9   C1b C    16.5929  -14.1288
            10  N1b N    15.5830  -13.2977
            11  C1a C    14.1894  -13.8917
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1


entry: C02730
name: --- - 2-Succinylbenzoate - o-Succinylbenzoate - Succinylbenzoate
formula: C11H10O5
kcf:
ATOM        16
            1   C8y C    17.2179  -15.1263
            2   C8y C    17.2179  -13.7149
            3   C5a C    18.4304  -15.8194
            4   C8x C    15.9925  -15.8385
            5   C8x C    15.9925  -13.0158
            6   C6a C    18.4241  -13.0158
            7   C1b C    18.4241  -17.2179
            8   O5a O    19.6300  -15.1200
            9   C8x C    14.7864  -15.1263
            10  C8x C    14.7864  -13.7149
            11  O6a O    19.6300  -13.7149
            12  O6a O    18.4175  -11.6170
            13  C1b C    19.6366  -17.9173
            14  C6a C    20.8427  -17.2179
            15  O6a O    22.0487  -17.9236
            16  O6a O    20.8427  -15.8257
BOND        16
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 2
            10    6  11 1
            11    6  12 2
            12    7  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 2
            16    9  10 1


entry: C02732
name: --- - Peptide tryptophan
formula: C13H14N3O3R(C2H2NOR)n
kcf:
ATOM        25
            1   C8y C     0.5172    2.0310
            2   C8y C     0.7345    1.2345
            3   C8y C    -0.2862    2.0241
            4   C8x C     0.9655    2.7276
            5   C1b C     1.4931    0.9379
            6   C8x C     0.0414    0.8414
            7   N4x N    -0.6000    1.3138
            8   C8x C    -0.7000    2.7966
            9   C8x C     0.5966    3.4966
            10  C1c C     1.4690    0.1241
            11  C8x C    -0.2207    3.4793
            12  N1b N     0.7448   -0.2655
            13  C6a C     2.3517   -0.3517
            14  C5a C     0.7483   -1.0931
            15  O6a O     2.3552   -1.1069
            16  O6a O     3.0690    0.0345
            17  C1c C    -0.0759   -1.5035
            18  O5a O     1.4621   -1.5069
            19  N1b N    -0.7931   -1.0931
            20  R   R    -0.0759   -2.3310
            21  C5a C    -1.5103   -1.5035
            22  C1c C    -2.2828   -1.0931
            23  O5a O    -1.5103   -2.3310
            24  N1a N    -2.9966   -1.5035
            25  R   R    -2.2828   -0.2655
BOND        26
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9    10   5 1 #Up
            10    8  11 2
            11   10  12 1
            12   10  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   14  18 2
            18   17  19 1
            19   17  20 1 #Down
            20   19  21 1
            21   21  22 1
            22   21  23 2
            23   22  24 1
            24   22  25 1 #Up
            25    6   7 1
            26    9  11 1


entry: C02733
name: --- - Peptidyl-L-alanine
formula: C4H6N2O2R2
kcf:
ATOM        10
            1   C1c C     0.1414   -0.2483
            2   C5a C    -0.5724   -0.6586
            3   N1b N     0.1414    0.5759
            4   C1a C     0.8586   -0.6586
            5   N1b N    -1.2862   -0.2483
            6   O5a O    -0.5724   -1.4862
            7   C5a C     0.8586    0.9897
            8   R   R    -2.0000   -0.6586
            9   O5a O     1.5724    0.5759
            10  R   R     0.8586    1.8138
BOND        9
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     5   8 1
            8     7   9 2
            9     7  10 1


entry: C02734
name: --- - Phenolic phosphate - Phenylphosphate
formula: C6H7O4P
kcf:
ATOM        11
            1   C8y C     0.0000   -0.2690
            2   O2b O     0.0000    0.4793
            3   C8x C    -0.6483   -0.6448
            4   C8x C     0.6586   -0.6448
            5   P1b P    -0.0069    1.2310
            6   C8x C    -0.6483   -1.4034
            7   C8x C     0.6586   -1.4034
            8   O1c O    -0.0069    1.9793
            9   O1c O    -0.7552    1.2276
            10  O3b O     0.7448    1.2345
            11  C8x C     0.0000   -1.7862
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     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  11 1


entry: C02735
name: --- - Phenylethanolamine - 2-Amino-1-phenylethanol
formula: C8H11NO
kcf:
ATOM        10
            1   C8y C    17.8166  -14.4127
            2   C1c C    17.8166  -13.0224
            3   C8x C    16.6121  -15.1111
            4   C8x C    19.0402  -15.1111
            5   C1b C    19.0209  -12.3242
            6   O1a O    16.6056  -12.3305
            7   C8x C    16.6121  -16.5205
            8   C8x C    19.0402  -16.5205
            9   N1a N    20.2254  -13.0161
            10  C8x C    17.8166  -17.2315
BOND        10
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     7  10 2
            10    8  10 1


entry: C02736
name: --- - Phosphatidyl ester
formula: C5H6O8PR3
kcf:
ATOM        17
            1   P1b P     1.4862   -0.5069
            2   O2b O     0.6655   -0.5103
            3   O2b O     2.3103   -0.5069
            4   O1c O     1.4793    0.3172
            5   O3b O     1.4793   -1.3310
            6   C1b C    -0.0517   -0.9241
            7   R   R     3.1345   -0.5069
            8   C1c C    -0.7655   -0.5103
            9   O7a O    -1.4793   -0.9241
            10  C1b C    -0.7655    0.3138
            11  C7a C    -2.1931   -0.5103
            12  O7a O    -0.0517    0.7276
            13  O7a O    -2.1931    0.3138
            14  R   R    -2.9069   -0.9241
            15  C7a C    -0.0517    1.5517
            16  O7a O    -0.7655    1.9655
            17  R   R     0.6655    1.9655
BOND        16
            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     8   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 2
            13   11  14 1
            14   12  15 1
            15   15  16 2
            16   15  17 1


entry: C02737
formula: C8H12NO10PR2
name:
--- 
- Phosphatidylserine
- Phosphatidyl-L-serine
- 1,2-Diacyl-sn-glycerol 3-phospho-L-serine
- 3-O-sn-Phosphatidyl-L-serine
- O3-Phosphatidyl-L-serine

kcf:
ATOM        22
            1   P1b P     0.1103   -0.6966
            2   O2b O     0.9345   -0.6966
            3   O2b O    -0.7138   -0.6966
            4   O1c O     0.1069   -1.5207
            5   O3b O     0.1069    0.1310
            6   C1b C     1.6517   -0.2828
            7   C1b C    -1.5379   -0.6966
            8   C1c C     2.3655   -0.6966
            9   C1c C    -1.5345    0.1310
            10  C6a C     3.0793   -0.2828
            11  N1a N     2.3655   -1.5207
            12  O7a O    -2.3586    0.1345
            13  C1b C    -1.5310    0.9552
            14  O6a O     3.7931   -0.6966
            15  O6a O     3.0793    0.5414
            16  C7a C    -3.1862    0.1379
            17  O7a O    -0.7069    0.9552
            18  O7a O    -3.1897    0.9621
            19  R   R    -4.0103    0.1379
            20  C7a C     0.1207    0.9552
            21  O7a O     0.1138    1.7793
            22  R   R     0.9448    0.9552
BOND        21
            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 #Up
            11    9  12 1
            12    9  13 1
            13   10  14 1
            14   10  15 2
            15   12  16 1
            16   13  17 1
            17   16  18 2
            18   16  19 1
            19   17  20 1
            20   20  21 2
            21   20  22 1


entry: C02739
name: --- - Phosphoribosyl-ATP - N1-(5-Phospho-D-ribosyl)-ATP - 1-(5-Phosphoribosyl)-ATP
formula: C15H25N5O20P4
kcf:
ATOM        44
            1   C8y C     2.7690    0.2897
            2   N4y N     3.4828    0.0586
            3   C8y C     2.7724    1.0414
            4   N5x N     2.1138   -0.0862
            5   C1y C     3.0069   -1.2000
            6   C8x C     3.9207    0.6655
            7   C8y C     2.1207    1.4241
            8   N5x N     3.4862    1.2655
            9   C8x C     1.4517    0.2966
            10  O2x O     2.3862   -0.7517
            11  C1y C     2.7793   -1.9035
            12  N4y N     1.4517    1.0724
            13  N2a N     2.1241    2.1759
            14  C1y C     1.7793   -1.1862
            15  C1y C     2.0172   -1.9035
            16  O1a O     3.2241   -2.5069
            17  C1y C     0.3793    1.5000
            18  C1b C     1.0655   -0.9655
            19  O1a O     1.5862   -2.5138
            20  O2x O    -0.2310    1.9379
            21  C1y C     0.1483    0.7828
            22  O2b O     0.3172   -0.9655
            23  C1y C    -0.8310    1.5000
            24  C1y C    -0.6034    0.7828
            25  O1a O     0.5897    0.1759
            26  P1b P    -0.4345   -0.9655
            27  C1b C    -1.5448    1.7345
            28  O1a O    -1.0483    0.1793
            29  O2c O    -1.1828   -0.9655
            30  O1c O    -0.4345   -1.7172
            31  O3b O    -0.4345   -0.2172
            32  O2b O    -2.2966    1.7379
            33  P1b P    -1.9345   -0.9655
            34  P1b P    -3.0483    1.7379
            35  O2c O    -2.6828   -0.9655
            36  O1c O    -1.9345   -1.7172
            37  O3b O    -1.9345   -0.2172
            38  O1c O    -3.7966    1.7379
            39  O1c O    -3.0483    2.4862
            40  O3b O    -3.0483    0.9862
            41  P1b P    -3.4379   -0.9655
            42  O1c O    -4.1897   -0.9655
            43  O1c O    -3.4414   -1.7172
            44  O3b O    -3.4379   -0.2172
BOND        47
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    7  12 1
            12    7  13 2
            13   10  14 1
            14   11  15 1
            15   11  16 1 #Down
            16   12  17 1
            17   14  18 1 #Up
            18   15  19 1 #Down
            19   17  20 1
            20   17  21 1
            21   18  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1 #Down
            25   22  26 1
            26   23  27 1 #Up
            27   24  28 1 #Down
            28   26  29 1
            29   26  30 1
            30   26  31 2
            31   27  32 1
            32   29  33 1
            33   32  34 1
            34   33  35 1
            35   33  36 1
            36   33  37 2
            37   34  38 1
            38   34  39 1
            39   34  40 2
            40   35  41 1
            41   41  42 1
            42   41  43 1
            43   41  44 2
            44    6   8 2
            45    9  12 1
            46   14  15 1
            47   23  24 1


entry: C02740
formula: C11H8N2O3S2
name:
--- 
- Photinus luciferin
- (S)-4,5-Dihydro-2-(6-hydroxy-1,3-benzothiazol-2-yl)thiazole-4- carboxylic acid
- (S)-4,5-Dihydro-2-(6-hydroxy-2-benzothiazolyl)-4-thiazolecarboxylic acid

kcf:
ATOM        18
            1   C8x C    17.6832  -16.8574
            2   C8y C    17.6832  -15.4531
            3   C8x C    18.8769  -14.7509
            4   C8y C    20.1409  -15.4531
            5   C8y C    20.1409  -16.8574
            6   C8x C    18.8769  -17.5596
            7   S2x S    21.4750  -15.0317
            8   C8y C    22.2475  -16.1552
            9   N5x N    21.4750  -17.2788
            10  C2y C    23.6519  -16.1552
            11  N2x N    24.4847  -17.3013
            12  C1y C    25.8321  -16.8635
            13  C1x C    25.8320  -15.4468
            14  S2x S    24.4846  -15.0090
            15  O1a O    16.4954  -14.7738
            16  C6a C    26.9664  -17.6876
            17  O6a O    28.2234  -17.1282
            18  O6a O    26.8177  -19.1037
BOND        20
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    8  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17    2  15 1
            18   12  16 1 #Down
            19   16  17 1
            20   16  18 2


entry: C02741
name: --- - Phosphoribosyl-AMP - N1-(5-Phospho-D-ribosyl)-AMP - 1-(5-Phosphoribosyl)-AMP
formula: C15H23N5O14P2
kcf:
ATOM        36
            1   C8y C    23.2971  -14.2133
            2   N4y N    24.5823  -14.6356
            3   C8y C    23.3034  -12.8598
            4   N5x N    22.1112  -14.8902
            5   C1y C    23.7256  -16.8957
            6   C8x C    25.3710  -13.5367
            7   C8y C    22.1299  -12.1707
            8   N5x N    24.5887  -12.4563
            9   C8x C    20.9253  -14.2072
            10  O2x O    22.6080  -16.0885
            11  C1y C    23.3158  -18.1622
            12  N4y N    20.9253  -12.8040
            13  N2a N    22.1361  -10.8170
            14  C1y C    21.5152  -16.8770
            15  C1y C    21.9436  -18.1622
            16  O1a O    24.1167  -19.1089
            17  C1y C    18.9944  -12.0341
            18  C1b C    20.2299  -16.4798
            19  O1a O    21.1675  -19.1213
            20  O2x O    17.8953  -11.2456
            21  C1y C    18.5782  -13.3255
            22  O2b O    18.8764  -16.4798
            23  C1y C    16.8088  -12.0341
            24  C1y C    17.2186  -13.3255
            25  O1a O    19.3030  -14.2782
            26  P1b P    17.5290  -16.4798
            27  C1b C    15.5296  -11.6118
            28  O1a O    16.4238  -14.2782
            29  O1c O    16.1755  -16.4798
            30  O1c O    17.5290  -17.8270
            31  O3b O    17.5290  -15.1261
            32  O2b O    14.1761  -11.6057
            33  P1b P    12.8226  -11.6057
            34  O1c O    11.4752  -11.6057
            35  O1c O    12.8226  -10.2583
            36  O3b O    12.8226  -12.9592
BOND        39
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     5   2 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    7  12 1
            12    7  13 2
            13   10  14 1
            14   11  15 1
            15   11  16 1 #Down
            16   17  12 1 #Down
            17   14  18 1 #Up
            18   15  19 1 #Down
            19   17  20 1
            20   17  21 1
            21   18  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1 #Down
            25   22  26 1
            26   23  27 1 #Up
            27   24  28 1 #Down
            28   26  29 1
            29   26  30 1
            30   26  31 2
            31   27  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 2
            36    6   8 2
            37    9  12 1
            38   14  15 1
            39   23  24 1


entry: C02743
name: --- - Protein L-cysteine
formula: C4H6N2O2SR2
kcf:
ATOM        11
            1   C1c C     0.0000   -0.2241
            2   C5a C    -0.7138   -0.6379
            3   N1b N     0.0000    0.6000
            4   C1b C     0.7138   -0.6379
            5   N1b N    -1.4276   -0.2241
            6   O5a O    -0.7138   -1.4621
            7   C5a C     0.7138    1.0138
            8   S1a S     1.4276   -0.2241
            9   R   R    -2.1448   -0.6379
            10  O5a O     1.4276    0.6000
            11  R   R     0.7138    1.8379
BOND        10
            1     1   2 1
            2     1   3 1 #Up
            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 2
            10    7  11 1


entry: C02744
name: --- - Psychosine sulfate
formula: C24H47NO10S
kcf:
ATOM        36
            1   C1y C    -1.9690   -0.4345
            2   O2x O    -2.4828   -0.1414
            3   C1y C    -1.9690   -1.0241
            4   O2a O    -1.4621   -0.1414
            5   C1y C    -2.9862   -0.4345
            6   C1y C    -2.4828   -1.3138
            7   O1a O    -1.4621   -1.3138
            8   C1b C    -1.4621    0.4414
            9   C1y C    -2.9862   -1.0241
            10  C1b C    -3.4897   -0.1414
            11  O1a O    -2.4828   -1.9000
            12  C1c C    -0.9517    0.7345
            13  O1a O    -3.4897   -1.3138
            14  O2a O    -3.9379   -0.5207
            15  C1c C    -0.4483    0.4414
            16  N1a N    -0.9517    1.3207
            17  S4a S    -4.5310   -0.5172
            18  C2b C     0.0621    0.7345
            19  O1a O    -0.4483   -0.1414
            20  O1d O    -4.5310    0.0655
            21  O3c O    -5.1138   -0.5172
            22  O3c O    -4.5310   -1.1035
            23  C2b C     0.5690    0.4414
            24  C1b C     1.0759    0.7345
            25  C1b C     1.5828    0.4414
            26  C1b C     2.0897    0.7345
            27  C1b C     2.6000    0.4414
            28  C1b C     3.1034    0.7345
            29  C1b C     3.6103    0.4414
            30  C1b C     4.1138    0.7345
            31  C1b C     4.6276    0.4414
            32  C1b C     5.1345    0.7345
            33  C1b C     5.6379    0.4414
            34  C1b C     6.1448    0.7345
            35  C1b C     6.6552    0.4414
            36  C1a C     7.1621    0.7379
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    9  13 1 #Up
            13   10  14 1
            14   12  15 1
            15   12  16 1 #Down
            16   14  17 1
            17   15  18 1
            18   15  19 1 #Up
            19   17  20 1
            20   17  21 2
            21   17  22 2
            22   18  23 2
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36    6   9 1


entry: C02747
name: --- - Reduced-(S)-usnate
formula: C18H18O7
kcf:
ATOM        25
            1   C1z C    19.0101  -13.7295
            2   C8y C    16.6402  -13.7295
            3   C1y C    19.0101  -15.0981
            4   C5x C    20.1856  -13.0577
            5   C1a C    18.3197  -12.5478
            6   C8y C    16.6402  -15.0981
            7   C8y C    15.4585  -13.0516
            8   O2x O    17.8282  -15.7823
            9   C2x C    20.2044  -15.7823
            10  C1y C    21.3924  -13.7170
            11  O5x O    20.1919  -11.6832
            12  C8y C    15.4585  -15.7884
            13  C8y C    14.2828  -13.7295
            14  O1a O    15.4522  -11.7018
            15  C2y C    21.3987  -15.1042
            16  C5a C    22.5618  -13.0392
            17  C8y C    14.2828  -15.0981
            18  C5a C    15.4522  -17.1382
            19  C1a C    13.1135  -13.0516
            20  O1a O    22.5743  -15.7759
            21  C1a C    23.7312  -13.7109
            22  O5a O    22.5555  -11.6832
            23  O1a O    13.1072  -15.7698
            24  C1a C    14.3466  -17.8163
            25  O5a O    16.6216  -17.8224
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 2
            11    6  12 1
            12    7  13 2
            13    7  14 1
            14    9  15 2
            15   10  16 1 #Down
            16   12  17 2
            17   12  18 1
            18   13  19 1
            19   15  20 1
            20   16  21 1
            21   16  22 2
            22   17  23 1
            23   18  24 1
            24   18  25 2
            25    6   8 1
            26   10  15 1
            27   13  17 1


entry: C02749
name: --- - S-Alkyl-L-cysteine
formula: C3H6NO2SR
kcf:
ATOM        8
            1   C1c C    18.9223  -14.9959
            2   C1b C    17.7734  -14.2149
            3   C6a C    20.2454  -14.5312
            4   N1a N    18.9094  -16.4352
            5   S2a S    16.6570  -15.0281
            6   O6a O    21.3879  -15.3444
            7   O6a O    20.2454  -13.1500
            8   R   R    15.3726  -14.4602
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1


entry: C02750
name: --- - Sinapoyltartronate
formula: C14H14O9
kcf:
ATOM        23
            1   C8y C    19.6721  -15.1133
            2   C8x C    19.6401  -16.5805
            3   C8x C    20.8829  -14.4021
            4   C2b C    18.4613  -14.4277
            5   C8y C    20.8957  -17.2146
            6   C8y C    22.1067  -15.1070
            7   C2b C    18.4548  -13.0311
            8   C8y C    22.1195  -16.3947
            9   O2a O    20.9594  -18.5349
            10  O2a O    23.3110  -14.4021
            11  C7a C    17.2440  -12.3393
            12  O1a O    23.3175  -17.2211
            13  C1a C    19.6786  -19.2268
            14  C1a C    24.5155  -15.0942
            15  O7a O    16.0332  -13.0377
            16  O7a O    17.2440  -11.0890
            17  C1c C    14.8287  -12.3393
            18  C6a C    13.6179  -13.0377
            19  C6a C    14.8287  -10.9490
            20  O6a O    13.6242  -14.4343
            21  O6a O    12.4134  -12.3393
            22  O6a O    13.6179  -10.2571
            23  O6a O    16.0332  -10.2571
BOND        23
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 2
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    8  12 1
            12    9  13 1
            13   10  14 1
            14   11  15 1
            15   11  16 2
            16   15  17 1
            17   17  18 1
            18   17  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   19  23 2
            23    6   8 1


entry: C02752
name: --- - Triacetate lactone - 4-Hydroxy-6-methyl-2-pyrone
formula: C6H6O3
kcf:
ATOM        9
            1   C8y C    18.4037  -14.0684
            2   C8x C    17.2005  -14.7661
            3   C8x C    19.6260  -14.7661
            4   O1a O    18.4037  -12.6796
            5   C8y C    17.2005  -16.1739
            6   C8y C    19.6260  -16.1739
            7   O7x O    18.4037  -16.8844
            8   C1a C    16.0608  -16.8651
            9   O7x O    20.8355  -16.8651
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     5   7 1
            7     5   8 1
            8     6   9 2
            9     6   7 1


entry: C02753
name: --- - D-Xylono-1,4-lactone
formula: C5H8O5
kcf:
ATOM        10
            1   C1y C    -0.4310    0.3759
            2   C1y C    -0.2000   -0.3966
            3   O7x O     0.2138    0.8517
            4   C1b C    -1.2379    0.6448
            5   C1y C     0.5897   -0.3966
            6   O1a O    -0.7172   -1.0655
            7   C7x C     0.8862    0.3759
            8   O1a O    -1.8621    0.1069
            9   O1a O     1.0759   -1.1103
            10  O7x O     1.6862    0.6172
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 1 #Down
            9     7  10 2
            10    5   7 1


entry: C02757
name: --- - alpha-L-Rhamnoside
formula: C6H11O5R
kcf:
ATOM        12
            1   C1y C    24.9262  -17.7419
            2   C1y C    24.9262  -19.1517
            3   O2x O    23.7022  -17.0433
            4   O2a O    26.1310  -17.0370
            5   C1y C    23.7022  -19.8631
            6   O1a O    26.1310  -19.8437
            7   C1y C    22.4974  -17.7419
            8   R   R    27.3420  -17.7354
            9   C1y C    22.4974  -19.1517
            10  O1a O    23.6957  -21.2535
            11  C1a C    21.2863  -17.0433
            12  O1a O    21.2863  -19.8374
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Down
            10    7  11 1 #Down
            11    9  12 1 #Up
            12    7   9 1


entry: C02759
name: --- - alpha-Pinene-oxide
formula: C10H16O
kcf:
ATOM        11
            1   C1y C    17.8017  -14.1216
            2   C1z C    19.0118  -13.4199
            3   C1z C    17.8017  -15.5375
            4   C1x C    18.9860  -14.7974
            5   C1y C    20.2411  -14.1216
            6   O2x O    20.2347  -12.7892
            7   C1a C    17.8855  -12.5897
            8   C1y C    19.0118  -16.2520
            9   C1a C    16.5853  -14.8359
            10  C1a C    17.8017  -16.9342
            11  C1x C    20.2411  -15.5375
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     3  10 1
            10    5  11 1
            11    8   4 1 #Down
            12    5   6 1
            13    8  11 1


entry: C02761
name: --- - beta-L-Arabinoside
formula: C5H9O5R
kcf:
ATOM        11
            1   C1y C    18.9725  -13.3953
            2   C1y C    18.9790  -14.7869
            3   O2x O    17.7770  -12.6994
            4   O2a O    20.1618  -12.7057
            5   C1y C    17.7959  -15.4827
            6   O1a O    20.1745  -15.4701
            7   C1x C    16.5750  -13.4079
            8   R   R    21.5093  -13.5216
            9   C1y C    16.5815  -14.7996
            10  O1a O    17.8023  -16.8555
            11  O1a O    15.3984  -15.4954
BOND        11
            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    9  11 1 #Up
            11    7   9 1


entry: C02762
name: --- - beta-Limit dextrin
formula: (C12H20O10)n
kcf:
ATOM        24
            1   C1y C    37.6705  -23.1299
            2   C1y C    37.6705  -21.7776
            3   O2a O    36.5107  -23.7943
            4   C1y C    38.8304  -23.8176
            5   O2x O    38.8304  -21.1073
            6   C1b C    36.5164  -21.1073
            7   C1y C    35.3508  -24.4704
            8   C1y C    40.0077  -23.1299
            9   O1a O    38.8304  -25.1582
            10  C1y C    40.0077  -21.7776
            11  O1a O    35.3041  -21.8010
            12  O2x O    34.1676  -23.8000
            13  C1y C    35.3508  -25.8284
            14  O1a O    41.1792  -23.8000
            15  O1a O    41.1677  -21.1015
            16  C1y C    33.0018  -24.4704
            17  C1y C    34.1676  -26.5104
            18  O1a O    36.5107  -26.4928
            19  Z   *    44.5785  -21.1015
            20  C1x C    33.0018  -25.8284
            21  C1b C    31.8420  -23.8000
            22  O1a O    34.1617  -27.8626
            23  Z   *    30.3020  -27.4728
            24  O1a O    30.6354  -24.4937
BOND        25
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Down
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Down
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   15  19 1
            19   16  20 1
            20   16  21 1 #Up
            21   17  22 1 #Up
            22   20  23 1 #Down
            23   21  24 1
            24    8  10 1
            25   17  20 1


entry: C02763
formula: C9H8O3
name:
--- 
- enol-Phenylpyruvate
- enol-Phenylpyruvic acid
- enol-alpha-Ketohydrocinnamic acid
- 2-Hydroxy-3-phenylpropenoate

kcf:
ATOM        12
            1   C8y C    17.8077  -15.4621
            2   C2b C    17.8012  -14.0714
            3   C8x C    16.6028  -16.1607
            4   C8x C    19.0317  -16.1607
            5   C2c C    19.0060  -13.3665
            6   C8x C    16.6028  -17.5706
            7   C8x C    19.0317  -17.5706
            8   C6a C    19.0060  -11.9757
            9   O1a O    20.2172  -14.0651
            10  C8x C    17.8077  -18.2820
            11  O6a O    20.2109  -11.2773
            12  O6a O    17.7948  -11.2836
BOND        12
            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     5   9 1
            9     6  10 2
            10    8  11 1
            11    8  12 2
            12    7  10 1


entry: C02764
name: --- - tRNA pseudouridine
formula: C14H20N2O12PR(C5H8O6PR)n
kcf:
ATOM        43
            1   C1y C     5.7732  -15.3292
            2   O2x O     5.1111  -14.8430
            3   C1y C     5.5387  -16.0982
            4   C1y C     4.4490  -15.3189
            5   C1y C     4.7042  -16.0982
            6   O1a O     6.0318  -16.7637
            7   C1b C     3.6318  -15.0499
            8   O1a O     4.1973  -16.7913
            9   O2b O     3.4594  -13.8809
            10  P1b P     2.5973  -13.8809
            11  O2b O     2.6007  -13.0223
            12  O1c O     2.5939  -14.7430
            13  O3b O     1.7352  -13.8775
            14  C1y C     3.1042  -12.3223
            15  C1y C     2.8456  -11.5430
            16  C1y C     3.9352  -12.3223
            17  O2x O     3.5042  -11.0671
            18  C1b C     2.0283  -11.2775
            19  C1y C     4.1732  -11.5568
            20  O1a O     4.4249  -12.9878
            21  O2b O     1.8490  -10.1085
            22  R   R     4.9594  -11.3085
            23  P1b P     1.0421  -10.1120
            24  O2b O     1.0490   -9.3085
            25  O1c O     1.0387  -10.9189
            26  O3b O     0.2387  -10.1085
            27  C1y C     1.5249   -8.6499
            28  C1y C     1.2697   -7.8858
            29  C1y C     2.3594   -8.6499
            30  O2x O     1.9249   -7.4116
            31  C1b C     0.5008   -7.6389
            32  C1y C     2.5973   -7.8921
            33  O1a O     2.8456   -9.3154
            34  O1a O    -0.0992   -8.1906
            35  R   R     3.3835   -7.6501
            36  C8y C     6.5561  -15.0691
            37  C8x C     7.1694  -15.6169
            38  N4x N     7.9523  -15.3568
            39  C8y C     8.1186  -14.5488
            40  N4x N     7.5019  -14.0008
            41  C8y C     6.7189  -14.2608
            42  O5x O     8.9015  -14.2887
            43  O5x O     6.1011  -13.7141
BOND        46
            1     7   9 1
            2     9  10 1
            3    10  11 1
            4    10  12 1
            5    10  13 2
            6    14  11 1 #Down
            7    14  15 1
            8    14  16 1
            9    15  17 1
            10   15  18 1 #Up
            11   16  19 1
            12   16  20 1 #Down
            13   18  21 1
            14   19  22 1 #Up
            15   21  23 1
            16   23  24 1
            17   23  25 1
            18   23  26 2
            19   27  24 1 #Down
            20   27  28 1
            21   27  29 1
            22   28  30 1
            23   28  31 1 #Up
            24   29  32 1
            25   29  33 1 #Down
            26   31  34 1
            27   32  35 1 #Up
            28    4   5 1
            29   17  19 1
            30   30  32 1
            31    1  36 1 #Up
            32    1   2 1
            33    1   3 1
            34    2   4 1
            35    3   5 1
            36    3   6 1 #Down
            37   36  37 2
            38   37  38 1
            39   38  39 1
            40   39  40 1
            41   40  41 1
            42   41  36 1
            43    4   7 1 #Up
            44   39  42 2
            45    5   8 1 #Down
            46   41  43 2


entry: C02765
name: --- - (+)-Pseudoephedrine
formula: C10H15NO
kcf:
ATOM        12
            1   C8y C    22.9682  -17.0455
            2   C1c C    21.7565  -17.7480
            3   C8x C    22.9682  -15.6466
            4   C8x C    24.1799  -17.7422
            5   C1c C    20.5390  -17.0455
            6   O1a O    21.7565  -19.1471
            7   C8x C    24.1799  -14.9441
            8   C8x C    25.3916  -17.0455
            9   N1b N    19.3273  -17.7480
            10  C1a C    20.5390  -15.6466
            11  C8x C    25.3916  -15.6466
            12  C1a C    18.1156  -17.0455
BOND        12
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 2
            11    9  12 1
            12    8  11 1


entry: C02766
name: --- - (+)-Ureidoglycolate - (R)-Ureidoglycolate
formula: C3H6N2O4
kcf:
ATOM        9
            1   C1c C    11.2772   -6.2652
            2   N1b N    12.0002   -6.6782
            3   C6a C    11.2841   -5.4355
            4   O1a O    10.5580   -6.6791
            5   C5a C    12.7161   -6.2561
            6   O6a O    12.0033   -5.0258
            7   O6a O    10.5682   -5.0149
            8   N1a N    12.7109   -5.4287
            9   O5a O    13.4377   -6.6651
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     5   9 2


entry: C02768
name: --- - (Glycerophosphate)n - (Glycerophosphate)n+1 - Poly(glycerol phosphate)
formula: (C6H14O11P2)n
kcf:
ATOM        21
            1   P1b P    -0.9034    0.2448
            2   O2b O    -0.1897   -0.1690
            3   O2b O    -1.6207   -0.1690
            4   O1c O    -0.9034    1.0690
            5   O3b O    -0.6897   -0.5517
            6   C1b C     0.5241    0.2448
            7   C1b C    -2.3345    0.2448
            8   C1c C     1.2379   -0.1690
            9   C1c C    -3.0483   -0.1690
            10  C1b C     1.9517    0.2448
            11  O1a O     1.2379   -0.9931
            12  C1b C    -3.7621    0.2448
            13  O1a O    -3.0483   -0.9931
            14  O2b O     2.6690   -0.1690
            15  O1a O    -4.4759   -0.1690
            16  P1b P     3.3828    0.2448
            17  Z   *    -5.6207    0.2448
            18  O1c O     4.0966   -0.1690
            19  O1c O     3.3828    1.0690
            20  O3b O     3.5966   -0.5517
            21  Z   *     5.2931    0.2448
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     3   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1
            11    9  12 1
            12    9  13 1
            13   10  14 1
            14   12  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   16  19 1
            19   16  20 2
            20   18  21 1


entry: C02771
name: --- - 1,2-Dihydrosantonin
formula: C15H20O3
kcf:
ATOM        18
            1   C1y C    19.0178  -15.3277
            2   C1y C    17.8361  -14.6447
            3   C1y C    20.1293  -14.6507
            4   O7x O    19.0362  -16.6756
            5   C1z C    17.8361  -13.2906
            6   C2y C    16.6606  -15.3277
            7   C1x C    20.1933  -13.2845
            8   C1y C    21.3750  -15.3586
            9   C7x C    21.3503  -16.6572
            10  C1x C    19.0115  -12.6013
            11  C2x C    16.6606  -12.6198
            12  C1a C    17.8238  -11.7452
            13  C2y C    15.5035  -14.6447
            14  C1a C    16.6606  -16.6695
            15  C1a C    22.5258  -14.6754
            16  O7x O    22.3596  -17.6110
            17  C2x C    15.5035  -13.2906
            18  O1a O    14.3404  -15.3093
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 2
            13    6  14 1
            14    8  15 1 #Down
            15    9  16 2
            16   11  17 2
            17   13  18 1
            18    7  10 1
            19    8   9 1
            20   13  17 1


entry: C02773
name: --- - 1-Alkyl-sn-glycerol - 1-O-Alkyl-sn-glycerol
formula: C3H7O3R
kcf:
ATOM        7
            1   C1c C    17.7848  -14.7596
            2   C1b C    17.7848  -13.3627
            3   C1b C    19.0014  -15.4613
            4   O1a O    16.5746  -15.4613
            5   O2a O    19.0014  -12.6612
            6   O1a O    19.0014  -16.8579
            7   R   R    20.2116  -13.3627
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     5   7 1


entry: C02774
name: --- - 10-Hydroxydecanoic acid - 10-Hydroxydecanoate
formula: C10H20O3
kcf:
ATOM        13
            1   C1b C    19.0169  -15.1173
            2   C1b C    17.8051  -15.8134
            3   C1b C    20.2288  -15.8134
            4   C1b C    16.5869  -15.1173
            5   C1b C    21.4469  -15.1173
            6   C1b C    15.3751  -15.8134
            7   C1b C    22.6588  -15.8134
            8   C1b C    14.1633  -15.1173
            9   C6a C    23.8706  -15.1173
            10  C1b C    12.9451  -15.8134
            11  O6a O    25.0888  -15.8134
            12  O6a O    23.8706  -13.7122
            13  O1a O    11.7332  -15.1173
BOND        12
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 2
            12   10  13 1


entry: C02775
name: --- - 2,3-Dihydroxyindole - Dihydroxyindole
formula: C8H7NO2
kcf:
ATOM        11
            1   C8y C    17.8404  -15.5458
            2   C8y C    17.8404  -14.2215
            3   N4x N    18.9841  -16.2079
            4   C8x C    16.6908  -16.2140
            5   C8y C    20.1277  -14.2215
            6   C8x C    16.6908  -13.5655
            7   C8y C    20.1277  -15.5458
            8   C8x C    15.5591  -15.5458
            9   O1a O    21.3348  -13.4346
            10  C8x C    15.5591  -14.2215
            11  O1a O    21.3355  -16.2660
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 2
            10    7  11 1
            11    5   7 2
            12    8  10 1


entry: C02777
formula: C4H6N2O2
name:
--- 
- 2,5-Dioxopiperazine
- Diketopiperazine
- 2,5-Diazacyclohexane-1,4-dione
- 2,5-Piperazinedione
- Glycine anhydride

kcf:
ATOM        8
            1   C5x C    -0.6517   -0.3793
            2   C1x C    -0.6517    0.3793
            3   N1x N    -0.0034   -0.7621
            4   O5x O    -1.3035   -0.7517
            5   N1x N    -0.0034    0.7552
            6   C1x C     0.6552   -0.3793
            7   C5x C     0.6552    0.3793
            8   O5x O     1.3035    0.7552
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     7   8 2
            8     6   7 1


entry: C02778
name: --- - 2-Acetamidofluorene - N-2-Fluorenylacetamide
formula: C15H13NO
kcf:
ATOM        17
            1   C8y C    17.8515  -15.4801
            2   C8y C    15.5203  -15.4801
            3   C8y C    17.8515  -14.1306
            4   C8x C    19.0292  -16.1550
            5   C8y C    15.5203  -14.1306
            6   C8x C    14.3487  -16.1611
            7   C1x C    16.6859  -13.4497
            8   C8x C    19.0231  -13.4435
            9   C8x C    20.2131  -15.4801
            10  C8x C    14.3487  -13.4620
            11  C8x C    13.1893  -15.4801
            12  C8y C    20.2008  -14.1183
            13  C8x C    13.1893  -14.1306
            14  N1b N    21.3542  -13.4497
            15  C5a C    22.5837  -14.1122
            16  C1a C    23.7368  -13.4375
            17  O5a O    22.5898  -15.4434
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     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    8  12 2
            12   10  13 2
            13   12  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 2
            17    5   7 1
            18    9  12 1
            19   11  13 1


entry: C02779
name: --- - 2-Dehydro-D-glucose
formula: C6H10O6
kcf:
ATOM        12
            1   C1y C    17.7627  -13.3850
            2   C1y C    17.7627  -14.7823
            3   O2x O    18.9733  -12.6896
            4   C1b C    16.5652  -12.6896
            5   C1y C    18.9733  -15.4906
            6   O1a O    16.7052  -15.4906
            7   C1y C    20.1967  -13.3850
            8   O1a O    15.4899  -13.5910
            9   C5x C    20.1967  -14.7823
            10  O1a O    18.9733  -16.8878
            11  O1a O    21.4136  -12.6896
            12  O5x O    21.4136  -15.4906
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Up
            11    9  12 2
            12    7   9 1


