# compounds

entry: C01624
name: --- - Vermelone - 3,4-Dihydro-3,8-dihydroxy-1(2H)-naphthalenone
formula: C10H10O3
kcf:
ATOM        13
            1   C8y C    -0.1655    0.2276
            2   C8y C    -0.1690   -0.6034
            3   C5x C     0.5552    0.6345
            4   C8y C    -0.8828    0.6379
            5   C1x C     0.5483   -1.0207
            6   C8x C    -0.8828   -1.0207
            7   C1x C     1.2724    0.2207
            8   O5x O     0.5586    1.4655
            9   C8x C    -1.6035    0.2276
            10  O1a O    -0.8793    1.4655
            11  C1y C     1.2690   -0.6069
            12  C8x C    -1.6035   -0.6034
            13  O1a O     1.9828   -1.0241
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12   11  13 1
            13    7  11 1
            14    9  12 2


entry: C01625
name: --- - Vicianose - O-alpha-L-Arabinopyranosyl-(1-6)-beta-D-glucopyranose
formula: C11H20O10
kcf:
ATOM        21
            1   C1y C    24.4526  -14.0367
            2   C1b C    23.2653  -13.3473
            3   C1y C    24.4526  -15.4218
            4   O2x O    25.6590  -13.3473
            5   O2a O    21.8739  -14.2267
            6   C1y C    25.6590  -16.1240
            7   O1a O    23.2653  -16.1240
            8   C1y C    26.8717  -14.0367
            9   C1y C    20.2476  -15.1960
            10  C1y C    26.8717  -15.4218
            11  O1a O    25.6590  -17.5091
            12  O1a O    28.0718  -13.3473
            13  C1y C    20.2476  -16.5812
            14  O2x O    19.0348  -14.5067
            15  O1a O    28.0718  -16.1240
            16  C1y C    19.0348  -17.2832
            17  O1a O    21.4539  -17.2832
            18  C1x C    17.8347  -15.1960
            19  C1y C    17.8347  -16.5812
            20  O1a O    19.0348  -18.6684
            21  O1a O    16.6477  -17.2832
BOND        22
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     9   5 1 #Up
            9     6  10 1
            10    6  11 1 #Up
            11    8  12 1 #Either
            12    9  13 1
            13    9  14 1
            14   10  15 1 #Down
            15   13  16 1
            16   13  17 1 #Down
            17   14  18 1
            18   16  19 1
            19   16  20 1 #Up
            20   19  21 1 #Up
            21    8  10 1
            22   18  19 1


entry: C01626
name: --- - Vindoline
formula: C25H32N2O6
kcf:
ATOM        33
            1   C1z C    22.8778  -14.9885
            2   C1y C    24.0620  -14.2941
            3   C1y C    22.8840  -16.3524
            4   C8y C    20.5218  -14.9885
            5   C1x C    22.0037  -13.8664
            6   C1z C    25.2524  -14.9822
            7   N1y N    24.0495  -12.9115
            8   C1z C    24.0744  -17.0343
            9   N1y N    21.6998  -17.0343
            10  C8y C    20.5218  -16.3524
            11  C8x C    19.3377  -14.3126
            12  C1x C    22.5580  -12.9009
            13  C1y C    25.2648  -16.3587
            14  C2x C    26.4489  -14.2817
            15  C1b C    26.4117  -15.6456
            16  C1x C    25.2461  -12.2171
            17  C7a C    25.2267  -18.3329
            18  O1a O    24.0559  -15.6707
            19  C1a C    20.8779  -18.1236
            20  C8x C    19.3377  -17.0406
            21  C8x C    18.1721  -14.9885
            22  O7a O    27.1302  -17.4482
            23  C2x C    26.4550  -12.8991
            24  C1a C    27.5773  -14.9761
            25  O7a O    24.9956  -19.8696
            26  O7a O    26.5287  -18.6305
            27  C8y C    18.1721  -16.3524
            28  C7a C    28.4695  -17.4358
            29  C1a C    23.9168  -20.6260
            30  O2a O    17.0004  -17.0219
            31  C1a C    29.2027  -16.3278
            32  O7a O    29.1575  -18.5951
            33  C1a C    15.9048  -16.4100
BOND        37
            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   13  22 1 #Up
            22   14  23 2
            23   15  24 1
            24   17  25 1
            25   17  26 2
            26   20  27 2
            27   22  28 1
            28   25  29 1
            29   27  30 1
            30   28  31 1
            31   28  32 2
            32   30  33 1
            33    7  12 1
            34    8  13 1
            35    9  10 1
            36   16  23 1
            37   21  27 1


entry: C01628
name: --- - Vitamin K
formula: C11H7O2R
kcf:
ATOM        14
            1   C8y C    21.5589  -15.4689
            2   C8y C    21.5589  -16.8711
            3   C5x C    22.7763  -14.7550
            4   C8x C    20.3478  -14.7741
            5   C5x C    22.7890  -17.5787
            6   C8x C    20.3478  -17.5787
            7   C2y C    24.0001  -15.4624
            8   O5x O    22.7700  -13.6519
            9   C8x C    19.1432  -15.4689
            10  C2y C    24.0128  -16.8776
            11  O5x O    22.8527  -18.9616
            12  C8x C    19.1432  -16.8711
            13  C1a C    25.1984  -14.7613
            14  R   R    25.2112  -17.5722
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 1
            7     3   8 2
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1
            13   10  14 1
            14    7  10 2
            15    9  12 1


entry: C01630
name: --- - Xylobiose
formula: C10H18O9
kcf:
ATOM        19
            1   C1y C    23.4075  -14.8251
            2   C1y C    24.6056  -15.5060
            3   O2a O    22.0772  -15.6700
            4   C1x C    23.4075  -13.4506
            5   C1y C    25.7972  -14.8251
            6   O1a O    24.6056  -16.8869
            7   C1y C    20.5829  -16.1743
            8   O2x O    24.6056  -12.7697
            9   C1y C    25.7972  -13.4506
            10  O1a O    27.2409  -15.6636
            11  C1y C    20.5829  -17.5489
            12  O2x O    19.3975  -15.4998
            13  O1a O    26.8564  -12.9147
            14  C1y C    19.3975  -18.2361
            15  O1a O    21.7745  -18.2361
            16  C1x C    18.1995  -16.1743
            17  C1y C    18.1995  -17.5489
            18  O1a O    19.3975  -19.6107
            19  O1a O    17.0141  -18.2361
BOND        20
            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     5   9 1
            9     5  10 1 #Down
            10    7  11 1
            11    7  12 1
            12    9  13 1
            13   11  14 1
            14   11  15 1 #Down
            15   12  16 1
            16   14  17 1
            17   14  18 1 #Up
            18   17  19 1 #Down
            19    8   9 1
            20   16  17 1


entry: C01631
name: --- - Z-Arg-Arg
formula: C20H32N8O5
kcf:
ATOM        33
            1   C1c C     0.3414    0.0345
            2   C5a C     1.0414    0.2828
            3   N1b N     0.3448   -0.9276
            4   C1b C    -0.2793    0.4517
            5   N1b N     1.6552   -0.1448
            6   O5a O     1.0414    1.0276
            7   C7a C     0.3448   -1.6793
            8   C1b C    -0.9862    0.2034
            9   C1c C     2.6828    0.2655
            10  O7a O    -0.3034   -2.0517
            11  O7a O     0.9931   -2.0552
            12  C1b C    -1.6172    0.5966
            13  C1b C     2.6793    1.0138
            14  C6a C     3.2862   -0.1724
            15  C1b C    -0.9517   -1.6759
            16  N1b N    -2.6379    0.2414
            17  C1b C     2.0724    1.4552
            18  O6a O     3.2724   -0.9241
            19  O6a O     3.8966    0.2448
            20  C8y C    -1.6035   -2.0483
            21  C2c C    -3.1897    0.7793
            22  C1b C     2.0862    2.2000
            23  C8x C    -2.2621   -1.6655
            24  C8x C    -1.6035   -2.8069
            25  N1a N    -3.9586    0.3621
            26  N2a N    -3.1793    1.4414
            27  N1b N     1.2241    2.6448
            28  C8x C    -2.9103   -2.0483
            29  C8x C    -2.2621   -3.1828
            30  C2c C     1.2172    3.3966
            31  C8x C    -2.9103   -2.8069
            32  N1a N     0.5931    3.7621
            33  N2a N     1.8793    3.7897
BOND        33
            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     9   5 1 #Up
            9     7  10 1
            10    7  11 2
            11    8  12 1
            12    9  13 1
            13    9  14 1
            14   10  15 1
            15   12  16 1
            16   13  17 1
            17   14  18 1
            18   14  19 2
            19   15  20 1
            20   16  21 1
            21   17  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 2
            26   22  27 1
            27   23  28 2
            28   24  29 1
            29   27  30 1
            30   28  31 1
            31   30  32 1
            32   30  33 2
            33   29  31 2


entry: C01632
name: --- - Z-Gly-Pro - Z-Gly-Pro-OH
formula: C15H18N2O5
kcf:
ATOM        22
            1   N1y N    25.4014  -15.8665
            2   C1y C    25.8567  -17.1453
            3   C1x C    26.4993  -15.0616
            4   C5a C    24.2971  -15.0866
            5   C1x C    27.1356  -17.1703
            6   C6a C    25.0770  -18.2433
            7   C1x C    27.5973  -15.8790
            8   C1b C    23.0370  -15.5233
            9   O5a O    24.2971  -13.9041
            10  O6a O    25.6447  -19.7258
            11  O6a O    23.5937  -18.2370
            12  N1b N    23.0184  -16.8396
            13  C7a C    21.4636  -17.5023
            14  O7a O    19.9982  -16.8347
            15  O7a O    21.4636  -19.0022
            16  C1b C    19.9921  -15.4811
            17  C8y C    18.8067  -14.8072
            18  C8x C    18.8004  -13.4287
            19  C8x C    17.6277  -15.5059
            20  C8x C    17.6089  -12.7736
            21  C8x C    16.4361  -14.8260
            22  C8x C    16.4238  -13.4723
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     6  10 1
            10    6  11 2
            11    8  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 2
            15   14  16 1
            16   16  17 1
            17   17  18 1
            18   17  19 2
            19   18  20 2
            20   19  21 1
            21   20  22 1
            22    5   7 1
            23   21  22 2


entry: C01633
name: --- - 1-Decanol - n-Decanol
formula: C10H22O
kcf:
ATOM        11
            1   C1b C    22.1200  -15.7897
            2   C1b C    20.9079  -16.4860
            3   C1b C    23.3321  -16.4860
            4   C1b C    19.6895  -15.7897
            5   C1b C    24.5505  -15.7897
            6   C1b C    18.4775  -16.4860
            7   C1b C    25.7625  -16.4860
            8   C1b C    17.2654  -15.7897
            9   C1b C    26.9746  -15.7897
            10  C1a C    16.0470  -16.4860
            11  O1a O    28.1930  -16.4860
BOND        10
            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


entry: C01635
name: --- - tRNA(Ala)
formula: C10H17O10PR2(C5H8O6PR)n
kcf:
ATOM        36
            1   C1y C     0.2069   -0.2621
            2   C1y C    -0.0448    0.4966
            3   C1y C     1.0172   -0.2621
            4   O2b O    -0.3621   -1.3000
            5   O2x O     0.5966    0.9655
            6   C1b C    -0.4310    1.3069
            7   C1y C     1.2517    0.4862
            8   O1a O     1.4931   -0.9034
            9   P1b P    -0.3621   -2.1034
            10  O2b O    -1.2276    1.3069
            11  R   R     2.0172    0.7276
            12  O2b O     1.2345   -2.1103
            13  O1c O    -0.3621   -2.8966
            14  O3b O    -1.1552   -2.1034
            15  P1b P    -2.5552    1.3069
            16  C1b C     2.1310   -2.1103
            17  O2b O    -2.5552    2.1034
            18  O1c O    -2.5552    0.5069
            19  O3b O    -3.3517    1.3069
            20  C1y C     2.6759   -2.9103
            21  C1y C    -2.5552    2.9000
            22  C1y C     2.9241   -3.6690
            23  O2x O     3.3172   -2.4448
            24  C1y C    -2.8034    3.6621
            25  C1y C    -1.7414    2.9000
            26  C1y C     3.7414   -3.6690
            27  O1a O     2.3759   -4.5310
            28  C1y C     3.9690   -2.9207
            29  O2x O    -2.1621    4.1276
            30  C1b C    -3.1828    4.4276
            31  C1y C    -1.5069    3.6517
            32  O1a O    -1.2655    2.2586
            33  O1a O     4.2138   -4.3103
            34  R   R     4.7414   -2.6759
            35  O1a O    -3.9759    4.4276
            36  R   R    -0.7414    3.8897
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: C01636
name: --- - tRNA(Arg)
formula: C15H21N5O10PR(C5H8O6PR)n
kcf:
ATOM        45
            1   N4y N     6.1247  -19.6009
            2   C8y C     6.7592  -20.0389
            3   C8x C     6.4109  -18.7733
            4   C8y C     7.4902  -19.5009
            5   N5x N     6.8385  -20.8802
            6   N5x N     7.2696  -18.7768
            7   C8y C     8.2351  -19.8285
            8   C8x C     7.6247  -21.2285
            9   N5x N     8.3316  -20.7113
            10  N1a N     8.8902  -19.3389
            11  C1y C     1.5902  -17.1871
            12  C1y C     1.3385  -16.4284
            13  C1y C     2.4005  -17.1871
            14  O2b O     1.0212  -18.2250
            15  O2x O     1.9799  -15.9595
            16  C1b C     0.9523  -15.6181
            17  C1y C     2.6350  -16.4388
            18  O1a O     2.8764  -17.8284
            19  P1b P     1.0212  -19.0284
            20  O2b O     0.1557  -15.6181
            21  R   R     3.4005  -16.1974
            22  O2b O     2.6178  -19.0353
            23  O1c O     1.0212  -19.8216
            24  O3b O     0.2281  -19.0284
            25  P1b P    -1.1719  -15.6181
            26  C1b C     3.5143  -19.0353
            27  O2b O    -1.1719  -14.8216
            28  O1c O    -1.1719  -16.4181
            29  O3b O    -1.9684  -15.6181
            30  C1y C     4.0592  -19.8353
            31  C1y C    -1.1719  -14.0250
            32  C1y C     4.3074  -20.5940
            33  O2x O     4.7005  -19.3698
            34  C1y C    -1.4201  -13.2629
            35  C1y C    -0.3581  -14.0250
            36  C1y C     5.1247  -20.5940
            37  O1a O     3.8634  -21.2893
            38  C1y C     5.3523  -19.8457
            39  O2x O    -0.7788  -12.8026
            40  C1b C    -1.7995  -12.5026
            41  C1y C    -0.1236  -13.2733
            42  O1a O     0.1178  -14.6664
            43  O1a O     5.5971  -21.2353
            44  O1a O    -2.5926  -12.5026
            45  R   R     0.6419  -13.0353
BOND        49
            1     8   9 1
            2     1   2 1
            3     1   3 1
            4     2   4 2
            5     2   5 1
            6     3   6 2
            7     4   7 1
            8     5   8 2
            9     7   9 2
            10    7  10 1
            11    4   6 1
            12   11  12 1
            13   11  13 1
            14   11  14 1 #Down
            15   12  15 1
            16   12  16 1 #Up
            17   13  17 1
            18   13  18 1 #Down
            19   14  19 1
            20   16  20 1
            21   17  21 1 #Up
            22   19  22 1
            23   19  23 1
            24   19  24 2
            25   20  25 1
            26   22  26 1
            27   25  27 1
            28   25  28 1
            29   25  29 2
            30   30  26 1 #Up
            31   31  27 1 #Down
            32   30  32 1
            33   30  33 1
            34   31  34 1
            35   31  35 1
            36   32  36 1
            37   32  37 1 #Down
            38   33  38 1
            39   34  39 1
            40   34  40 1 #Up
            41   35  41 1
            42   35  42 1 #Down
            43   36  43 1 #Down
            44   38   1 1 #Up
            45   40  44 1
            46   41  45 1 #Up
            47   15  17 1
            48   36  38 1
            49   39  41 1


entry: C01639
name: --- - tRNA(Cys)
formula: C15H21N5O10PR(C5H8O6PR)n
kcf:
ATOM        45
            1   N4y N     5.1414  -20.8342
            2   C8y C     5.7759  -21.2722
            3   C8x C     5.4276  -20.0066
            4   C8y C     6.5069  -20.7342
            5   N5x N     5.8552  -22.1135
            6   N5x N     6.2863  -20.0101
            7   C8y C     7.2518  -21.0618
            8   C8x C     6.6414  -22.4618
            9   N5x N     7.3483  -21.9446
            10  N1a N     7.9069  -20.5722
            11  C1y C     0.6069  -18.4204
            12  C1y C     0.3552  -17.6617
            13  C1y C     1.4172  -18.4204
            14  O2b O     0.0379  -19.4583
            15  O2x O     0.9966  -17.1928
            16  C1b C    -0.0310  -16.8514
            17  C1y C     1.6517  -17.6721
            18  O1a O     1.8931  -19.0617
            19  P1b P     0.0379  -20.2617
            20  O2b O    -0.8276  -16.8514
            21  R   R     2.4172  -17.4307
            22  O2b O     1.6345  -20.2686
            23  O1c O     0.0379  -21.0549
            24  O3b O    -0.7552  -20.2617
            25  P1b P    -2.1552  -16.8514
            26  C1b C     2.5310  -20.2686
            27  O2b O    -2.1552  -16.0549
            28  O1c O    -2.1552  -17.6514
            29  O3b O    -2.9517  -16.8514
            30  C1y C     3.0759  -21.0686
            31  C1y C    -2.1552  -15.2583
            32  C1y C     3.3241  -21.8273
            33  O2x O     3.7172  -20.6031
            34  C1y C    -2.4034  -14.4962
            35  C1y C    -1.3414  -15.2583
            36  C1y C     4.1414  -21.8273
            37  O1a O     2.8801  -22.5227
            38  C1y C     4.3690  -21.0790
            39  O2x O    -1.7621  -14.0359
            40  C1b C    -2.7828  -13.7359
            41  C1y C    -1.1069  -14.5066
            42  O1a O    -0.8655  -15.8997
            43  O1a O     4.6138  -22.4686
            44  O1a O    -3.5759  -13.7359
            45  R   R    -0.3414  -14.2686
BOND        49
            1     8   9 1
            2     1   2 1
            3     1   3 1
            4     2   4 2
            5     2   5 1
            6     3   6 2
            7     4   7 1
            8     5   8 2
            9     7   9 2
            10    7  10 1
            11    4   6 1
            12   11  12 1
            13   11  13 1
            14   11  14 1 #Down
            15   12  15 1
            16   12  16 1 #Up
            17   13  17 1
            18   13  18 1 #Down
            19   14  19 1
            20   16  20 1
            21   17  21 1 #Up
            22   19  22 1
            23   19  23 1
            24   19  24 2
            25   20  25 1
            26   22  26 1
            27   25  27 1
            28   25  28 1
            29   25  29 2
            30   30  26 1 #Up
            31   31  27 1 #Down
            32   30  32 1
            33   30  33 1
            34   31  34 1
            35   31  35 1
            36   32  36 1
            37   32  37 1 #Down
            38   33  38 1
            39   34  39 1
            40   34  40 1 #Up
            41   35  41 1
            42   35  42 1 #Down
            43   36  43 1 #Down
            44   38   1 1 #Up
            45   40  44 1
            46   41  45 1 #Up
            47   15  17 1
            48   36  38 1
            49   39  41 1


entry: C01640
name: --- - tRNA(Gln)
formula: C15H21N5O10PR(C5H8O6PR)n
kcf:
ATOM        45
            1   N4y N     8.1414  -25.2509
            2   C8y C     8.7759  -25.6889
            3   C8x C     8.4276  -24.4233
            4   C8y C     9.5069  -25.1509
            5   N5x N     8.8552  -26.5302
            6   N5x N     9.2863  -24.4268
            7   C8y C    10.2518  -25.4785
            8   C8x C     9.6414  -26.8785
            9   N5x N    10.3483  -26.3613
            10  N1a N    10.9069  -24.9889
            11  C1y C     3.6069  -22.8371
            12  C1y C     3.3552  -22.0784
            13  C1y C     4.4172  -22.8371
            14  O2b O     3.0379  -23.8750
            15  O2x O     3.9966  -21.6095
            16  C1b C     2.9690  -21.2681
            17  C1y C     4.6517  -22.0888
            18  O1a O     4.8931  -23.4784
            19  P1b P     3.0379  -24.6784
            20  O2b O     2.1724  -21.2681
            21  R   R     5.4172  -21.8474
            22  O2b O     4.6345  -24.6853
            23  O1c O     3.0379  -25.4716
            24  O3b O     2.2448  -24.6784
            25  P1b P     0.8448  -21.2681
            26  C1b C     5.5310  -24.6853
            27  O2b O     0.8448  -20.4716
            28  O1c O     0.8448  -22.0681
            29  O3b O     0.0483  -21.2681
            30  C1y C     6.0759  -25.4853
            31  C1y C     0.8448  -19.6750
            32  C1y C     6.3241  -26.2440
            33  O2x O     6.7172  -25.0198
            34  C1y C     0.5966  -18.9129
            35  C1y C     1.6586  -19.6750
            36  C1y C     7.1414  -26.2440
            37  O1a O     5.8801  -26.9393
            38  C1y C     7.3690  -25.4957
            39  O2x O     1.2379  -18.4526
            40  C1b C     0.2172  -18.1526
            41  C1y C     1.8931  -18.9233
            42  O1a O     2.1345  -20.3164
            43  O1a O     7.6138  -26.8853
            44  O1a O    -0.5759  -18.1526
            45  R   R     2.6586  -18.6853
BOND        49
            1     8   9 1
            2     1   2 1
            3     1   3 1
            4     2   4 2
            5     2   5 1
            6     3   6 2
            7     4   7 1
            8     5   8 2
            9     7   9 2
            10    7  10 1
            11    4   6 1
            12   11  12 1
            13   11  13 1
            14   11  14 1 #Down
            15   12  15 1
            16   12  16 1 #Up
            17   13  17 1
            18   13  18 1 #Down
            19   14  19 1
            20   16  20 1
            21   17  21 1 #Up
            22   19  22 1
            23   19  23 1
            24   19  24 2
            25   20  25 1
            26   22  26 1
            27   25  27 1
            28   25  28 1
            29   25  29 2
            30   30  26 1 #Up
            31   31  27 1 #Down
            32   30  32 1
            33   30  33 1
            34   31  34 1
            35   31  35 1
            36   32  36 1
            37   32  37 1 #Down
            38   33  38 1
            39   34  39 1
            40   34  40 1 #Up
            41   35  41 1
            42   35  42 1 #Down
            43   36  43 1 #Down
            44   38   1 1 #Up
            45   40  44 1
            46   41  45 1 #Up
            47   15  17 1
            48   36  38 1
            49   39  41 1


entry: C01641
name: --- - tRNA(Glu)
formula: C15H21N5O10PR(C5H8O6PR)n
kcf:
ATOM        45
            1   N4y N     5.3497  -23.1676
            2   C8y C     5.9842  -23.6056
            3   C8x C     5.6359  -22.3400
            4   C8y C     6.7152  -23.0676
            5   N5x N     6.0635  -24.4469
            6   N5x N     6.4946  -22.3435
            7   C8y C     7.4601  -23.3952
            8   C8x C     6.8497  -24.7952
            9   N5x N     7.5566  -24.2780
            10  N1a N     8.1152  -22.9056
            11  C1y C     0.8152  -20.7538
            12  C1y C     0.5635  -19.9951
            13  C1y C     1.6255  -20.7538
            14  O2b O     0.2462  -21.7917
            15  O2x O     1.2049  -19.5262
            16  C1b C     0.1773  -19.1848
            17  C1y C     1.8600  -20.0055
            18  O1a O     2.1014  -21.3951
            19  P1b P     0.2462  -22.5951
            20  O2b O    -0.6193  -19.1848
            21  R   R     2.6255  -19.7641
            22  O2b O     1.8428  -22.6020
            23  O1c O     0.2462  -23.3883
            24  O3b O    -0.5469  -22.5951
            25  P1b P    -1.9469  -19.1848
            26  C1b C     2.7393  -22.6020
            27  O2b O    -1.9469  -18.3883
            28  O1c O    -1.9469  -19.9848
            29  O3b O    -2.7434  -19.1848
            30  C1y C     3.2842  -23.4020
            31  C1y C    -1.9469  -17.5917
            32  C1y C     3.5324  -24.1607
            33  O2x O     3.9255  -22.9365
            34  C1y C    -2.1951  -16.8296
            35  C1y C    -1.1331  -17.5917
            36  C1y C     4.3497  -24.1607
            37  O1a O     3.0884  -24.8560
            38  C1y C     4.5773  -23.4124
            39  O2x O    -1.5538  -16.3693
            40  C1b C    -2.5745  -16.0693
            41  C1y C    -0.8986  -16.8400
            42  O1a O    -0.6572  -18.2331
            43  O1a O     4.8221  -24.8020
            44  O1a O    -3.3676  -16.0693
            45  R   R    -0.1331  -16.6020
BOND        49
            1     8   9 1
            2     1   2 1
            3     1   3 1
            4     2   4 2
            5     2   5 1
            6     3   6 2
            7     4   7 1
            8     5   8 2
            9     7   9 2
            10    7  10 1
            11    4   6 1
            12   11  12 1
            13   11  13 1
            14   11  14 1 #Down
            15   12  15 1
            16   12  16 1 #Up
            17   13  17 1
            18   13  18 1 #Down
            19   14  19 1
            20   16  20 1
            21   17  21 1 #Up
            22   19  22 1
            23   19  23 1
            24   19  24 2
            25   20  25 1
            26   22  26 1
            27   25  27 1
            28   25  28 1
            29   25  29 2
            30   30  26 1 #Up
            31   31  27 1 #Down
            32   30  32 1
            33   30  33 1
            34   31  34 1
            35   31  35 1
            36   32  36 1
            37   32  37 1 #Down
            38   33  38 1
            39   34  39 1
            40   34  40 1 #Up
            41   35  41 1
            42   35  42 1 #Down
            43   36  43 1 #Down
            44   38   1 1 #Up
            45   40  44 1
            46   41  45 1 #Up
            47   15  17 1
            48   36  38 1
            49   39  41 1


entry: C01642
name: --- - tRNA(Gly)
formula: C10H17O10PR2(C5H8O6PR)n
kcf:
ATOM        36
            1   C1y C     0.2034   -0.2621
            2   C1y C    -0.0414    0.4966
            3   C1y C     1.0207   -0.2621
            4   O2b O    -0.3586   -1.3000
            5   O2x O     0.6000    0.9655
            6   C1b C    -0.4310    1.3069
            7   C1y C     1.2483    0.4862
            8   O1a O     1.4931   -0.9034
            9   P1b P    -0.3586   -2.1034
            10  O2b O    -1.2310    1.3069
            11  R   R     2.0207    0.7276
            12  O2b O     1.2310   -2.1103
            13  O1c O    -0.3586   -2.8966
            14  O3b O    -1.1586   -2.1034
            15  P1b P    -2.5552    1.3069
            16  C1b C     2.1276   -2.1103
            17  O2b O    -2.5552    2.1034
            18  O1c O    -2.5552    0.5069
            19  O3b O    -3.3552    1.3069
            20  C1y C     2.6759   -2.9103
            21  C1y C    -2.5552    2.9000
            22  C1y C     2.9276   -3.6690
            23  O2x O     3.3172   -2.4448
            24  C1y C    -2.8034    3.6621
            25  C1y C    -1.7379    2.9000
            26  C1y C     3.7414   -3.6690
            27  O1a O     2.3793   -4.5310
            28  C1y C     3.9724   -2.9207
            29  O2x O    -2.1586    4.1276
            30  C1b C    -3.1828    4.4276
            31  C1y C    -1.5103    3.6517
            32  O1a O    -1.2655    2.2586
            33  O1a O     4.2172   -4.3103
            34  R   R     4.7379   -2.6759
            35  O1a O    -3.9793    4.4276
            36  R   R    -0.7414    3.8897
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: C01644
name: --- - tRNA(Ile)
formula: C15H21N5O10PR(C5H8O6PR)n
kcf:
ATOM        45
            1   N4y N     4.3456  -17.5426
            2   C8y C     4.9801  -17.9806
            3   C8x C     4.6318  -16.7150
            4   C8y C     5.7111  -17.4426
            5   N5x N     5.0594  -18.8219
            6   N5x N     5.4905  -16.7185
            7   C8y C     6.4560  -17.7702
            8   C8x C     5.8456  -19.1702
            9   N5x N     6.5525  -18.6530
            10  N1a N     7.1111  -17.2806
            11  C1y C    -0.1889  -15.1288
            12  C1y C    -0.4406  -14.3701
            13  C1y C     0.6214  -15.1288
            14  O2b O    -0.7579  -16.1667
            15  O2x O     0.2008  -13.9012
            16  C1b C    -0.8268  -13.5598
            17  C1y C     0.8559  -14.3805
            18  O1a O     1.0973  -15.7701
            19  P1b P    -0.7579  -16.9701
            20  O2b O    -1.6234  -13.5598
            21  R   R     1.6214  -14.1391
            22  O2b O     0.8387  -16.9770
            23  O1c O    -0.7579  -17.7633
            24  O3b O    -1.5510  -16.9701
            25  P1b P    -2.9510  -13.5598
            26  C1b C     1.7352  -16.9770
            27  O2b O    -2.9510  -12.7633
            28  O1c O    -2.9510  -14.3598
            29  O3b O    -3.7475  -13.5598
            30  C1y C     2.2801  -17.7770
            31  C1y C    -2.9510  -11.9667
            32  C1y C     2.5283  -18.5357
            33  O2x O     2.9214  -17.3115
            34  C1y C    -3.1992  -11.2046
            35  C1y C    -2.1372  -11.9667
            36  C1y C     3.3456  -18.5357
            37  O1a O     2.0842  -19.2310
            38  C1y C     3.5732  -17.7874
            39  O2x O    -2.5579  -10.7443
            40  C1b C    -3.5786  -10.4443
            41  C1y C    -1.9027  -11.2150
            42  O1a O    -1.6613  -12.6081
            43  O1a O     3.8180  -19.1770
            44  O1a O    -4.3717  -10.4443
            45  R   R    -1.1372  -10.9770
BOND        49
            1     8   9 1
            2     1   2 1
            3     1   3 1
            4     2   4 2
            5     2   5 1
            6     3   6 2
            7     4   7 1
            8     5   8 2
            9     7   9 2
            10    7  10 1
            11    4   6 1
            12   11  12 1
            13   11  13 1
            14   11  14 1 #Down
            15   12  15 1
            16   12  16 1 #Up
            17   13  17 1
            18   13  18 1 #Down
            19   14  19 1
            20   16  20 1
            21   17  21 1 #Up
            22   19  22 1
            23   19  23 1
            24   19  24 2
            25   20  25 1
            26   22  26 1
            27   25  27 1
            28   25  28 1
            29   25  29 2
            30   30  26 1 #Up
            31   31  27 1 #Down
            32   30  32 1
            33   30  33 1
            34   31  34 1
            35   31  35 1
            36   32  36 1
            37   32  37 1 #Down
            38   33  38 1
            39   34  39 1
            40   34  40 1 #Up
            41   35  41 1
            42   35  42 1 #Down
            43   36  43 1 #Down
            44   38   1 1 #Up
            45   40  44 1
            46   41  45 1 #Up
            47   15  17 1
            48   36  38 1
            49   39  41 1


entry: C01645
name: --- - tRNA(Leu)
formula: C15H21N5O10PR(C5H8O6PR)n
kcf:
ATOM        45
            1   N4y N     6.3081  -20.0426
            2   C8y C     6.9426  -20.4806
            3   C8x C     6.5943  -19.2150
            4   C8y C     7.6736  -19.9426
            5   N5x N     7.0219  -21.3219
            6   N5x N     7.4530  -19.2185
            7   C8y C     8.4185  -20.2702
            8   C8x C     7.8081  -21.6702
            9   N5x N     8.5150  -21.1530
            10  N1a N     9.0736  -19.7806
            11  C1y C     1.7736  -17.6288
            12  C1y C     1.5219  -16.8701
            13  C1y C     2.5839  -17.6288
            14  O2b O     1.2046  -18.6667
            15  O2x O     2.1633  -16.4012
            16  C1b C     1.1357  -16.0598
            17  C1y C     2.8184  -16.8805
            18  O1a O     3.0598  -18.2701
            19  P1b P     1.2046  -19.4701
            20  O2b O     0.3391  -16.0598
            21  R   R     3.5839  -16.6391
            22  O2b O     2.8012  -19.4770
            23  O1c O     1.2046  -20.2633
            24  O3b O     0.4115  -19.4701
            25  P1b P    -0.9885  -16.0598
            26  C1b C     3.6977  -19.4770
            27  O2b O    -0.9885  -15.2633
            28  O1c O    -0.9885  -16.8598
            29  O3b O    -1.7850  -16.0598
            30  C1y C     4.2426  -20.2770
            31  C1y C    -0.9885  -14.4667
            32  C1y C     4.4908  -21.0357
            33  O2x O     4.8839  -19.8115
            34  C1y C    -1.2367  -13.7046
            35  C1y C    -0.1747  -14.4667
            36  C1y C     5.3081  -21.0357
            37  O1a O     4.0467  -21.7310
            38  C1y C     5.5357  -20.2874
            39  O2x O    -0.5954  -13.2443
            40  C1b C    -1.6161  -12.9443
            41  C1y C     0.0598  -13.7150
            42  O1a O     0.3012  -15.1081
            43  O1a O     5.7805  -21.6770
            44  O1a O    -2.4092  -12.9443
            45  R   R     0.8253  -13.4770
BOND        49
            1     8   9 1
            2     1   2 1
            3     1   3 1
            4     2   4 2
            5     2   5 1
            6     3   6 2
            7     4   7 1
            8     5   8 2
            9     7   9 2
            10    7  10 1
            11    4   6 1
            12   11  12 1
            13   11  13 1
            14   11  14 1 #Down
            15   12  15 1
            16   12  16 1 #Up
            17   13  17 1
            18   13  18 1 #Down
            19   14  19 1
            20   16  20 1
            21   17  21 1 #Up
            22   19  22 1
            23   19  23 1
            24   19  24 2
            25   20  25 1
            26   22  26 1
            27   25  27 1
            28   25  28 1
            29   25  29 2
            30   30  26 1 #Up
            31   31  27 1 #Down
            32   30  32 1
            33   30  33 1
            34   31  34 1
            35   31  35 1
            36   32  36 1
            37   32  37 1 #Down
            38   33  38 1
            39   34  39 1
            40   34  40 1 #Up
            41   35  41 1
            42   35  42 1 #Down
            43   36  43 1 #Down
            44   38   1 1 #Up
            45   40  44 1
            46   41  45 1 #Up
            47   15  17 1
            48   36  38 1
            49   39  41 1


entry: C01647
name: --- - tRNA(Met)
formula: C15H21N5O10PR(C5H8O6PR)n
kcf:
ATOM        45
            1   N4y N     5.2664  -20.0009
            2   C8y C     5.9009  -20.4389
            3   C8x C     5.5526  -19.1733
            4   C8y C     6.6319  -19.9009
            5   N5x N     5.9802  -21.2802
            6   N5x N     6.4113  -19.1768
            7   C8y C     7.3768  -20.2285
            8   C8x C     6.7664  -21.6285
            9   N5x N     7.4733  -21.1113
            10  N1a N     8.0319  -19.7389
            11  C1y C     0.7319  -17.5871
            12  C1y C     0.4802  -16.8284
            13  C1y C     1.5422  -17.5871
            14  O2b O     0.1629  -18.6250
            15  O2x O     1.1216  -16.3595
            16  C1b C     0.0940  -16.0181
            17  C1y C     1.7767  -16.8388
            18  O1a O     2.0181  -18.2284
            19  P1b P     0.1629  -19.4284
            20  O2b O    -0.7026  -16.0181
            21  R   R     2.5422  -16.5974
            22  O2b O     1.7595  -19.4353
            23  O1c O     0.1629  -20.2216
            24  O3b O    -0.6302  -19.4284
            25  P1b P    -2.0302  -16.0181
            26  C1b C     2.6560  -19.4353
            27  O2b O    -2.0302  -15.2216
            28  O1c O    -2.0302  -16.8181
            29  O3b O    -2.8267  -16.0181
            30  C1y C     3.2009  -20.2353
            31  C1y C    -2.0302  -14.4250
            32  C1y C     3.4491  -20.9940
            33  O2x O     3.8422  -19.7698
            34  C1y C    -2.2784  -13.6629
            35  C1y C    -1.2164  -14.4250
            36  C1y C     4.2664  -20.9940
            37  O1a O     3.0051  -21.6893
            38  C1y C     4.4940  -20.2457
            39  O2x O    -1.6371  -13.2026
            40  C1b C    -2.6578  -12.9026
            41  C1y C    -0.9819  -13.6733
            42  O1a O    -0.7405  -15.0664
            43  O1a O     4.7388  -21.6353
            44  O1a O    -3.4509  -12.9026
            45  R   R    -0.2164  -13.4353
BOND        49
            1     8   9 1
            2     1   2 1
            3     1   3 1
            4     2   4 2
            5     2   5 1
            6     3   6 2
            7     4   7 1
            8     5   8 2
            9     7   9 2
            10    7  10 1
            11    4   6 1
            12   11  12 1
            13   11  13 1
            14   11  14 1 #Down
            15   12  15 1
            16   12  16 1 #Up
            17   13  17 1
            18   13  18 1 #Down
            19   14  19 1
            20   16  20 1
            21   17  21 1 #Up
            22   19  22 1
            23   19  23 1
            24   19  24 2
            25   20  25 1
            26   22  26 1
            27   25  27 1
            28   25  28 1
            29   25  29 2
            30   30  26 1 #Up
            31   31  27 1 #Down
            32   30  32 1
            33   30  33 1
            34   31  34 1
            35   31  35 1
            36   32  36 1
            37   32  37 1 #Down
            38   33  38 1
            39   34  39 1
            40   34  40 1 #Up
            41   35  41 1
            42   35  42 1 #Down
            43   36  43 1 #Down
            44   38   1 1 #Up
            45   40  44 1
            46   41  45 1 #Up
            47   15  17 1
            48   36  38 1
            49   39  41 1


entry: C01652
name: --- - tRNA(Trp)
formula: C15H21N5O10PR(C5H8O6PR)n
kcf:
ATOM        45
            1   O1a O     6.2375  -21.4292
            2   N4y N     6.7664  -19.7926
            3   C8y C     7.4009  -20.2306
            4   C8x C     7.0526  -18.9650
            5   C8y C     8.1319  -19.6926
            6   N5x N     7.4802  -21.0719
            7   N5x N     7.9113  -18.9685
            8   C8y C     8.8768  -20.0202
            9   C8x C     8.2664  -21.4202
            10  N5x N     8.9733  -20.9030
            11  N1a N     9.5319  -19.5306
            12  C1y C     2.2319  -17.3788
            13  C1y C     1.9802  -16.6201
            14  C1y C     3.0422  -17.3788
            15  O2b O     1.6629  -18.4167
            16  O2x O     2.6216  -16.1512
            17  C1b C     1.5940  -15.8098
            18  C1y C     3.2767  -16.6305
            19  O1a O     3.5181  -18.0201
            20  P1b P     1.6629  -19.2201
            21  O2b O     0.7974  -15.8098
            22  R   R     4.0422  -16.3891
            23  O2b O     3.2595  -19.2270
            24  O1c O     1.6629  -20.0133
            25  O3b O     0.8698  -19.2201
            26  P1b P    -0.5302  -15.8098
            27  C1b C     4.1560  -19.2270
            28  O2b O    -0.5302  -15.0133
            29  O1c O    -0.5302  -16.6098
            30  O3b O    -1.3267  -15.8098
            31  C1y C     4.7009  -20.0270
            32  C1y C    -0.5302  -14.2167
            33  C1y C     4.9491  -20.7857
            34  O2x O     5.3422  -19.5615
            35  C1y C    -0.7784  -13.4546
            36  C1y C     0.2836  -14.2167
            37  C1y C     5.7664  -20.7857
            38  O1a O     4.5051  -21.4810
            39  C1y C     5.9940  -20.0374
            40  O2x O    -0.1371  -12.9943
            41  C1b C    -1.1578  -12.6943
            42  C1y C     0.5181  -13.4650
            43  O1a O     0.7595  -14.8581
            44  O1a O    -1.9509  -12.6943
            45  R   R     1.2836  -13.2270
BOND        49
            1     5   7 1
            2     9  10 1
            3     2   3 1
            4     2   4 1
            5     3   5 2
            6     3   6 1
            7     4   7 2
            8     5   8 1
            9     6   9 2
            10    8  10 2
            11    8  11 1
            12   12  13 1
            13   12  14 1
            14   12  15 1 #Down
            15   13  16 1
            16   13  17 1 #Up
            17   14  18 1
            18   14  19 1 #Down
            19   15  20 1
            20   17  21 1
            21   18  22 1 #Up
            22   20  23 1
            23   20  24 1
            24   20  25 2
            25   21  26 1
            26   23  27 1
            27   26  28 1
            28   26  29 1
            29   26  30 2
            30   31  27 1 #Up
            31   32  28 1 #Down
            32   31  33 1
            33   31  34 1
            34   32  35 1
            35   32  36 1
            36   33  37 1
            37   33  38 1 #Down
            38   34  39 1
            39   35  40 1
            40   35  41 1 #Up
            41   36  42 1
            42   36  43 1 #Down
            43   37   1 1 #Down
            44   39   2 1 #Up
            45   41  44 1
            46   42  45 1 #Up
            47   16  18 1
            48   37  39 1
            49   40  42 1


entry: C01653
name: --- - tRNA(Val)
formula: C15H21N5O10PR(C5H8O6PR)n
kcf:
ATOM        45
            1   N4y N     4.3872  -19.4176
            2   C8y C     5.0217  -19.8556
            3   C8x C     4.6734  -18.5900
            4   C8y C     5.7527  -19.3176
            5   N5x N     5.1010  -20.6969
            6   N5x N     5.5321  -18.5935
            7   C8y C     6.4976  -19.6452
            8   C8x C     5.8872  -21.0452
            9   N5x N     6.5941  -20.5280
            10  N1a N     7.1527  -19.1556
            11  C1y C    -0.1473  -17.0038
            12  C1y C    -0.3990  -16.2451
            13  C1y C     0.6630  -17.0038
            14  O2b O    -0.7163  -18.0417
            15  O2x O     0.2424  -15.7762
            16  C1b C    -0.7852  -15.4348
            17  C1y C     0.8975  -16.2555
            18  O1a O     1.1389  -17.6451
            19  P1b P    -0.7163  -18.8451
            20  O2b O    -1.5818  -15.4348
            21  R   R     1.6630  -16.0141
            22  O2b O     0.8803  -18.8520
            23  O1c O    -0.7163  -19.6383
            24  O3b O    -1.5094  -18.8451
            25  P1b P    -2.9094  -15.4348
            26  C1b C     1.7768  -18.8520
            27  O2b O    -2.9094  -14.6383
            28  O1c O    -2.9094  -16.2348
            29  O3b O    -3.7059  -15.4348
            30  C1y C     2.3217  -19.6520
            31  C1y C    -2.9094  -13.8417
            32  C1y C     2.5699  -20.4107
            33  O2x O     2.9630  -19.1865
            34  C1y C    -3.1576  -13.0796
            35  C1y C    -2.0956  -13.8417
            36  C1y C     3.3872  -20.4107
            37  O1a O     2.1259  -21.1060
            38  C1y C     3.6148  -19.6624
            39  O2x O    -2.5163  -12.6193
            40  C1b C    -3.5370  -12.3193
            41  C1y C    -1.8611  -13.0900
            42  O1a O    -1.6197  -14.4831
            43  O1a O     3.8596  -21.0520
            44  O1a O    -4.3301  -12.3193
            45  R   R    -1.0956  -12.8520
BOND        49
            1     8   9 1
            2     1   2 1
            3     1   3 1
            4     2   4 2
            5     2   5 1
            6     3   6 2
            7     4   7 1
            8     5   8 2
            9     7   9 2
            10    7  10 1
            11    4   6 1
            12   11  12 1
            13   11  13 1
            14   11  14 1 #Down
            15   12  15 1
            16   12  16 1 #Up
            17   13  17 1
            18   13  18 1 #Down
            19   14  19 1
            20   16  20 1
            21   17  21 1 #Up
            22   19  22 1
            23   19  23 1
            24   19  24 2
            25   20  25 1
            26   22  26 1
            27   25  27 1
            28   25  28 1
            29   25  29 2
            30   30  26 1 #Up
            31   31  27 1 #Down
            32   30  32 1
            33   30  33 1
            34   31  34 1
            35   31  35 1
            36   32  36 1
            37   32  37 1 #Down
            38   33  38 1
            39   34  39 1
            40   34  40 1 #Up
            41   35  41 1
            42   35  42 1 #Down
            43   36  43 1 #Down
            44   38   1 1 #Up
            45   40  44 1
            46   41  45 1 #Up
            47   15  17 1
            48   36  38 1
            49   39  41 1


entry: C01654
name: --- - 1,6-Mannan
formula: (C6H10O5)n
kcf:
ATOM        13
            1   C1y C    -0.2690    0.2448
            2   C1y C    -0.2690   -0.5690
            3   O2x O     0.4310    0.6552
            4   C1b C    -0.9690    0.6552
            5   C1y C     0.4310   -0.9862
            6   O1a O    -0.9759   -0.9724
            7   C1x C     1.1448    0.2448
            8   O1a O    -1.7448    0.1310
            9   C1y C     1.1448   -0.5690
            10  O1a O     0.4310   -1.8000
            11  Z   *     2.9483    0.9897
            12  Z   *    -3.0793    0.7793
            13  O1a O     1.8517   -0.9759
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    7  11 1
            11    8  12 1
            12    9  13 1 #Up
            13    7   9 1


entry: C01655
name: --- - 2-AminoAMP
formula: C10H15N6O6P
kcf:
ATOM        23
            1   N4y N    25.7484  -15.8845
            2   C8y C    24.4441  -15.4706
            3   C1y C    24.9772  -17.9037
            4   C8x C    26.5511  -14.7871
            5   C8y C    24.4441  -14.0909
            6   N5x N    23.2464  -16.1666
            7   O2x O    23.8673  -17.1073
            8   C1y C    24.5571  -19.2079
            9   N5x N    25.7548  -13.6646
            10  C8y C    23.2464  -13.4075
            11  C8x C    22.0675  -15.4706
            12  C1y C    22.7698  -17.9037
            13  C1y C    23.1837  -19.2079
            14  N1a N    25.3598  -20.3116
            15  N5x N    22.0675  -14.0909
            16  N1a N    23.2401  -12.2567
            17  C1b C    21.4781  -17.4772
            18  O1a O    22.3810  -20.3054
            19  O2b O    20.4621  -18.3803
            20  P1b P    19.0951  -18.3803
            21  O1c O    17.7981  -18.3803
            22  O1c O    19.0951  -17.0131
            23  O3b O    19.0889  -19.7410
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    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    5   9 1
            24   11  15 1
            25   12  13 1


entry: C01656
name: --- - 3-Oxo acid - 3-Oxy acid - 3-Oxygen acid
formula: C3H2O3R2
kcf:
ATOM        8
            1   C1c C     0.0000   -0.3069
            2   C6a C     0.7138    0.1034
            3   C5a C    -0.7138    0.1034
            4   R   R     0.0000   -1.1345
            5   O6a O     1.4276   -0.3103
            6   O6a O     0.7103    0.9276
            7   O5a O    -0.7138    0.9276
            8   R   R    -1.4276   -0.3069
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 2
            7     3   8 1


entry: C01657
name: --- - Ac-Tyr-OEt - N-Acetyl-L-tyrosine ethyl ester
formula: C13H17NO4
kcf:
ATOM        18
            1   C1c C    22.6598  -15.2488
            2   C1b C    21.6061  -14.3412
            3   C7a C    23.9610  -14.7855
            4   N1b N    22.6660  -16.7471
            5   C8y C    20.4127  -15.0331
            6   O7a O    25.2182  -15.5280
            7   O7a O    23.9291  -13.5989
            8   C5a C    24.1006  -17.6929
            9   C8x C    20.4127  -16.4168
            10  C8x C    19.2193  -14.3412
            11  C1b C    26.4814  -14.9694
            12  C1a C    24.1070  -19.2804
            13  O5a O    25.2940  -16.9947
            14  C8x C    19.2193  -17.1151
            15  C8x C    18.0259  -15.0331
            16  C1a C    27.4586  -15.7756
            17  C8y C    18.0259  -16.4106
            18  O1a O    16.9027  -17.0451
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    8  12 1
            12    8  13 2
            13    9  14 2
            14   10  15 1
            15   11  16 1
            16   14  17 1
            17   17  18 1
            18   15  17 2


entry: C01658
name: --- - Acid amide
formula: CHNOR2
kcf:
ATOM        5
            1   C5a C    -0.4621    0.0069
            2   N1b N     0.6276   -0.3724
            3   O5a O    -0.4621    0.6759
            4   R   R    -1.0414   -0.3276
            5   R   R     1.3414    0.0207
BOND        4
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1


entry: C01659
name: --- - Acrylamide - 2-Propenamide
formula: C3H5NO
kcf:
ATOM        5
            1   C5a C     0.2586    0.0000
            2   C2b C    -0.3897    0.3759
            3   N1a N     0.2586   -0.7517
            4   O5a O     0.9103    0.3759
            5   C2a C    -1.0379    0.0000
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2


entry: C01661
name: --- - Adriamycin - Doxorubicin
formula: C27H29NO11
kcf:
ATOM        39
            1   C8x C    23.4525  -12.6014
            2   C8x C    23.4525  -14.0018
            3   C8y C    24.6429  -14.7020
            4   C8y C    25.9033  -14.0018
            5   C8y C    25.9033  -12.6014
            6   C8x C    24.6429  -11.9012
            7   C5x C    27.0936  -14.7020
            8   C8y C    28.2840  -14.0018
            9   C8y C    28.2840  -12.6014
            10  C5x C    27.0936  -11.9012
            11  C8y C    29.5443  -14.7020
            12  C8y C    30.7347  -14.0018
            13  C8y C    30.7347  -12.6014
            14  C8y C    29.5443  -11.9012
            15  C1y C    31.9250  -14.7020
            16  C1x C    33.1854  -14.0018
            17  C1z C    33.1854  -12.6014
            18  C1x C    31.9250  -11.9012
            19  O2a O    24.6429  -16.1024
            20  C1a C    23.4525  -16.8026
            21  O5x O    27.0936  -16.1024
            22  O5x O    27.0936  -10.5008
            23  O1a O    29.5443  -10.5008
            24  O1a O    29.5443  -16.1024
            25  O2a O    31.9250  -16.1024
            26  C1y C    33.1154  -16.8026
            27  C5a C    34.3758  -11.9012
            28  C1b C    35.5661  -12.6014
            29  O1a O    36.7565  -11.9012
            30  O5a O    34.3758  -10.5008
            31  O1a O    34.3758  -13.3016
            32  C1x C    33.1154  -18.2030
            33  C1y C    34.3758  -18.9032
            34  C1y C    35.5661  -18.2030
            35  C1y C    35.5661  -16.8026
            36  O2x O    34.3758  -16.1024
            37  N1a N    34.3930  -20.3035
            38  C1a C    36.7818  -16.1073
            39  O1a O    36.7818  -18.8983
BOND        43
            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    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   12  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   13  18 1
            22    3  19 1
            23   19  20 1
            24    7  21 2
            25   10  22 2
            26   14  23 1
            27   11  24 1
            28   26  25 1 #Down
            29   15  25 1 #Down
            30   17  27 1 #Up
            31   27  28 1
            32   28  29 1
            33   27  30 2
            34   17  31 1 #Down
            35   26  32 1
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   35  36 1
            40   26  36 1
            41   33  37 1 #Up
            42   35  38 1 #Up
            43   34  39 1 #Up


entry: C01662
name: --- - Aldohexose
formula: C6H12O6
kcf:
ATOM        12
            1   C1c C    22.0983  -16.8717
            2   C1c C    22.0983  -15.4683
            3   C1c C    22.0983  -18.2684
            4   O1a O    23.4950  -16.8717
            5   C1c C    22.0983  -14.0716
            6   O1a O    20.6950  -15.4683
            7   C1b C    22.0983  -19.6718
            8   O1a O    23.4950  -18.2684
            9   C4a C    22.0983  -12.6682
            10  O1a O    23.4950  -14.0716
            11  O1a O    20.8816  -20.3733
            12  O4a O    23.3083  -11.9667
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     5   9 1
            9     5  10 1
            10    7  11 1
            11    9  12 2


entry: C01663
name: --- - Alkylamide
formula: CH2NOR
kcf:
ATOM        4
            1   C5a C    22.1200  -16.5200
            2   N1a N    23.3299  -17.2215
            3   O5a O    22.1200  -15.1871
            4   R   R    20.9101  -17.2215
BOND        3
            1     1   2 1
            2     1   3 2
            3     1   4 1


entry: C01664
name: --- - Alkylamine
formula: NH2R
kcf:
ATOM        2
            1   N1a N    22.7427  -16.4897
            2   R   R    21.4973  -15.8503
BOND        1
            1     1   2 1


entry: C01666
name: --- - Arene diol
formula: C6H8O2
kcf:
ATOM        8
            1   C1y C    22.7275  -16.8734
            2   C1y C    22.7275  -15.4666
            3   C2x C    21.5125  -17.5833
            4   O1a O    23.9361  -17.5640
            5   C2x C    21.5125  -14.7695
            6   O1a O    23.9298  -14.7695
            7   C2x C    20.3039  -16.8734
            8   C2x C    20.3039  -15.4666
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 2
            7     5   8 2
            8     7   8 1


entry: C01667
name: --- - Bacitracin
comment:
Antibiotic polypeptide complex produced by Bacillus subtilis and licheniformis. Bacitracin A [CPD:C15482] is the major component in this complex.


entry: C01670
name: --- - Bz-Arg-OEt
formula: C15H22N4O3
kcf:
ATOM        22
            1   C1c C    23.9271  -14.7172
            2   N1b N    23.9076  -16.2557
            3   C7a C    25.2135  -14.2632
            4   C1b C    22.7922  -13.9543
            5   C5a C    22.5141  -16.8547
            6   O7a O    26.3294  -15.0514
            7   O7a O    25.2135  -13.0477
            8   C1b C    21.4996  -14.4146
            9   C8y C    22.5393  -18.2923
            10  O5a O    21.3917  -16.0666
            11  C1b C    26.3294  -16.4764
            12  C1b C    20.6358  -13.3615
            13  C8x C    21.3414  -18.9606
            14  C8x C    23.7059  -18.9985
            15  C1a C    27.3256  -17.2140
            16  N1b N    18.9270  -13.7336
            17  C8x C    21.3036  -20.3289
            18  C8x C    23.6869  -20.3667
            19  C2c C    18.2587  -12.5294
            20  C8x C    22.4826  -21.0351
            21  N1a N    16.9347  -12.4915
            22  N2a N    18.9775  -11.3187
BOND        22
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    8  12 1
            12    9  13 1
            13    9  14 2
            14   11  15 1
            15   12  16 1
            16   13  17 2
            17   14  18 1
            18   16  19 1
            19   17  20 1
            20   19  21 1
            21   19  22 2
            22   18  20 2


entry: C01672
name: --- - Cadaverine - 1,5-Pentanediamine - 1,5-Diaminopentane - Pentamethylenediamine
formula: C5H14N2
kcf:
ATOM        7
            1   C1b C    22.1200  -15.8411
            2   C1b C    20.9104  -16.5424
            3   C1b C    23.3296  -16.5424
            4   C1b C    19.6946  -15.8411
            5   C1b C    24.5454  -15.8411
            6   N1a N    18.4850  -16.5424
            7   N1a N    25.7550  -16.5424
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: C01673
name: --- - Calcitriol
formula: C27H44O3
kcf:
ATOM        30
            1   C1x C    18.5200  -16.5451
            2   C1y C    18.5200  -17.9130
            3   C1x C    19.7074  -18.5969
            4   C2y C    20.8881  -17.9130
            5   C2y C    20.8881  -16.5451
            6   C1y C    19.7074  -15.8612
            7   C1x C    22.0826  -14.4589
            8   C1x C    22.0826  -15.8267
            9   C2y C    23.2700  -16.5106
            10  C1x C    23.2700  -13.7750
            11  C1z C    24.4505  -14.4589
            12  C1y C    24.4448  -15.8267
            13  C1x C    26.8138  -15.8368
            14  C1x C    26.8197  -14.4689
            15  C1y C    25.6382  -13.7801
            16  C1c C    25.6439  -12.4122
            17  C1b C    26.8217  -11.7302
            18  C1b C    28.0031  -12.4142
            19  C1b C    29.1844  -11.7370
            20  C1d C    30.3657  -12.4209
            21  C2b C    22.0904  -18.5652
            22  C1a C    24.4385  -13.0911
            23  C1a C    24.4603  -11.7265
            24  C2b C    23.2399  -17.8599
            25  O1a O    17.3358  -18.5974
            26  C2a C    20.8806  -15.1704
            27  C1a C    31.5993  -11.7107
            28  C1a C    30.3643  -13.8008
            29  O1a O    31.5732  -13.1181
            30  O1a O    19.7098  -14.4292
BOND        32
            1     2   3 1
            2    15  16 1
            3     3   4 1
            4    16  17 1
            5     7   8 1
            6    17  18 1
            7     8   9 1
            8    18  19 1
            9     9  12 1
            10   19  20 1
            11    9  24 2
            12   11  10 1
            13   24  21 1
            14   10   7 1
            15    4   5 1
            16   11  22 1 #Up
            17    5   6 1
            18   16  23 1 #Down
            19    6   1 1
            20    1   2 1
            21   11  12 1
            22   13  14 1
            23   21   4 2
            24   14  15 1
            25   15  11 1
            26    2  25 1 #Up
            27   12  13 1
            28    5  26 2
            29   20  27 1
            30   20  28 1
            31   20  29 1
            32    6  30 1 #Down


entry: C01674
name: --- - Chitobiose
formula: C16H28N2O11
kcf:
ATOM        29
            1   C1y C    -1.0379    0.0379
            2   C1y C    -1.0379   -0.7621
            3   O2a O    -0.3379    0.4414
            4   O2x O    -1.7345    0.4414
            5   C1y C    -1.7345   -1.1655
            6   N1b N    -0.4241   -1.3655
            7   C1y C     0.3517    0.8448
            8   C1y C    -2.4207    0.0379
            9   C1y C    -2.4207   -0.7621
            10  O1a O    -1.7310   -1.9621
            11  C5a C     0.3655   -1.8000
            12  C1y C     0.3517    1.6448
            13  C1y C     1.0379    0.4414
            14  C1b C    -3.1103    0.4414
            15  O1a O    -3.1103   -1.1655
            16  C1a C     1.1379   -1.4000
            17  O5a O     0.3690   -2.7759
            18  O2x O     1.0379    2.0483
            19  C1b C    -0.3379    2.0483
            20  C1y C     1.7345    0.8448
            21  O1a O     1.0414   -0.3552
            22  O1a O    -3.7207   -0.0828
            23  C1y C     1.7345    1.6448
            24  O1a O    -0.9483    1.5241
            25  N1b N     2.3483    0.2414
            26  O1a O     2.4310    2.0483
            27  C5a C     3.1379   -0.1931
            28  C1a C     3.9103    0.2069
            29  O5a O     3.1414   -1.1690
BOND        30
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     7   3 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Up
            14    9  15 1 #Down
            15   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   18  23 1
            23   19  24 1
            24   20  25 1 #Down
            25   23  26 1 #Either
            26   25  27 1
            27   27  28 1
            28   27  29 2
            29    8   9 1
            30   20  23 1


entry: C01675
name: --- - Cilastatin
formula: C16H26N2O5S
kcf:
ATOM        24
            1   C1z C    19.2233  -13.4067
            2   C1a C    20.6766  -13.4067
            3   C1a C    19.9418  -12.1472
            4   C1y C    18.5040  -14.6692
            5   C1x C    17.7655  -13.4215
            6   C5a C    18.5095  -16.0397
            7   N1b N    17.3126  -16.7411
            8   O5a O    19.7126  -16.7411
            9   C2c C    17.3126  -18.1438
            10  C2b C    18.5095  -18.8318
            11  C6a C    16.1036  -18.8318
            12  C1b C    19.7126  -18.1438
            13  O6a O    14.9004  -18.1438
            14  O6a O    16.1036  -20.4250
            15  C1b C    20.9095  -18.8318
            16  C1b C    22.1185  -18.1438
            17  C1b C    23.3217  -18.8318
            18  S2a S    24.5052  -18.1438
            19  C1b C    25.7082  -18.8318
            20  C1c C    26.9248  -18.1438
            21  C6a C    28.1142  -18.8318
            22  N1a N    26.9248  -16.7411
            23  O6a O    28.1142  -20.4250
            24  O6a O    29.3174  -18.1438
BOND        24
            1     5   1 1
            2     1   2 1
            3     1   3 1
            4     4   1 1
            5     4   6 1 #Up
            6     6   7 1
            7     6   8 2
            8     7   9 1
            9     9  10 2
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1 #Up
            21   20  22 1
            22   21  23 1
            23   21  24 2
            24    4   5 1


entry: C01677
name: --- - Coformycin
formula: C11H16N4O5
kcf:
ATOM        20
            1   N4y N    24.2953  -16.0569
            2   C8y C    22.9955  -15.6257
            3   C1y C    23.7818  -17.8767
            4   C8x C    25.1070  -14.9727
            5   C8y C    23.0145  -14.2562
            6   N2x N    21.9049  -16.4754
            7   O2x O    22.6721  -17.0713
            8   C1y C    23.3633  -19.1955
            9   N5x N    24.3270  -13.8503
            10  C1y C    21.9557  -13.3811
            11  C2x C    20.5670  -16.1457
            12  C1y C    21.5499  -17.8767
            13  C1y C    21.9746  -19.1955
            14  O1a O    24.1749  -20.3114
            15  C1x C    20.6114  -13.6538
            16  O1a O    22.4316  -11.9032
            17  N1x N    19.9965  -14.8966
            18  C1b C    20.2373  -17.4455
            19  O1a O    21.1630  -20.3114
            20  O1a O    19.2102  -18.3649
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 1 #Up
            16   11  17 1
            17   12  18 1 #Up
            18   13  19 1 #Down
            19   18  20 1
            20    5   9 1
            21   12  13 1
            22   15  17 1


entry: C01678
formula: C2H7NS
name:
--- 
- Cysteamine
- 2-Aminoethanethiol
- beta-Aminoethanethiol
- beta-Mercaptoethylamine
- Mercaptamine
- Thioethanolamine

kcf:
ATOM        4
            1   C1b C    22.5848  -15.8890
            2   C1b C    21.3752  -15.1910
            3   N1a N    23.8004  -15.1910
            4   S1a S    20.1596  -15.8890
BOND        3
            1     1   2 1
            2     1   3 1
            3     2   4 1


entry: C01680
name: --- - D-Fuconate
formula: C6H12O6
kcf:
ATOM        12
            1   C1c C    28.4200  -19.9324
            2   C1c C    29.6335  -20.6209
            3   C1c C    27.2065  -20.6268
            4   O1a O    28.4200  -18.5264
            5   C1c C    30.8472  -19.9208
            6   O1a O    29.6335  -22.0212
            7   C6a C    25.9928  -19.9383
            8   O1a O    27.2122  -22.0329
            9   C1a C    32.0607  -20.6151
            10  O1a O    30.8413  -18.5204
            11  O6a O    24.7851  -20.6326
            12  O6a O    25.9928  -18.5321
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 #Up
            8     5   9 1
            9     5  10 1 #Down
            10    7  11 1
            11    7  12 2


entry: C01682
formula: C11H20N4O6
name:
--- 
- D-Nopaline
- N-[4-[(Aminoiminomethyl)amino]-1-carboxybutyl]-D-glutamic acid(ECL)
- N2-(D-1,3-Dicarboxypropyl)-L-arginine

kcf:
ATOM        21
            1   C1c C    24.5563  -18.2145
            2   N1b N    24.5438  -16.8737
            3   C1b C    23.4350  -18.9724
            4   C6a C    25.8219  -18.6656
            5   C1c C    24.5376  -15.2952
            6   C1b C    22.1571  -18.5152
            7   O6a O    26.9370  -17.8824
            8   O6a O    25.8219  -20.0762
            9   C1b C    23.4100  -14.5309
            10  C6a C    25.8155  -14.8441
            11  C6a C    21.3051  -19.5740
            12  C1b C    22.1257  -14.9945
            13  O6a O    26.9244  -15.6271
            14  O6a O    25.8155  -13.5610
            15  O6a O    19.9769  -19.3421
            16  O6a O    21.7812  -20.9982
            17  C1b C    21.2675  -13.9419
            18  N1b N    19.2627  -13.9295
            19  C2c C    18.5925  -12.7328
            20  N1a N    17.2768  -12.6952
            21  N2a N    19.3128  -11.5302
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     5   2 1 #Down
            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    9  12 1
            12   10  13 1
            13   10  14 2
            14   11  15 1
            15   11  16 2
            16   12  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 2


entry: C01683
name: --- - D-Ornaline
formula: C10H18N2O6
kcf:
ATOM        18
            1   C1c C    23.3182  -15.2099
            2   N1b N    23.3116  -16.5352
            3   C1b C    22.1608  -14.4274
            4   C6a C    24.5540  -14.7443
            5   C1c C    23.3116  -18.0093
            6   C1b C    20.8483  -14.8994
            7   O6a O    25.7049  -15.5524
            8   O6a O    24.5540  -13.4308
            9   C1b C    22.1026  -18.8497
            10  C6a C    24.5789  -18.5200
            11  C6a C    19.9690  -13.8068
            12  C1b C    20.7707  -18.3648
            13  O6a O    25.7231  -17.7118
            14  O6a O    24.5789  -20.0436
            15  O6a O    18.5984  -14.0395
            16  O6a O    20.4540  -12.4815
            17  C1b C    19.8786  -19.4510
            18  N1a N    18.5791  -18.9790
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     5   2 1 #Up
            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    9  12 1
            12   10  13 1
            13   10  14 2
            14   11  15 1
            15   11  16 2
            16   12  17 1
            17   17  18 1


entry: C01684
name: --- - D-Rhamnose - 6-Deoxy-D-mannose - D-Mannomethylose
formula: C6H12O5
kcf:
ATOM        11
            1   C1y C    22.1137  -16.8955
            2   C1y C    20.9038  -16.1940
            3   C1y C    23.3362  -16.1940
            4   O1a O    22.1137  -18.2920
            5   C1y C    20.9038  -14.7977
            6   O1a O    19.7002  -16.8955
            7   C1y C    23.3362  -14.7977
            8   O1a O    24.5527  -16.8955
            9   O2x O    22.1137  -14.0961
            10  C1a C    19.7002  -14.0961
            11  O1a O    24.5527  -14.0961
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 #Up
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Down
            11    7   9 1


entry: C01688
name: --- - Destomysin - Destomycin A
formula: C20H37N3O13
kcf:
ATOM        36
            1   C1z C    -0.2448    0.5690
            2   O2x O    -0.8103    0.8690
            3   O2x O    -0.5448   -0.0034
            4   O2x O     0.1862    1.2034
            5   C1y C     0.7517    0.8345
            6   C1y C    -1.1103   -0.6034
            7   C1y C    -0.5586   -0.8414
            8   C1y C    -0.1379    2.4138
            9   C1y C     0.4034    2.0759
            10  O1a O     0.3241    0.2345
            11  C1y C    -0.7759   -1.2724
            12  C1y C     0.2897   -0.4517
            13  C1y C     0.8897    2.6897
            14  C1c C     0.1103    3.2310
            15  O1a O     1.0207    2.2448
            16  O2a O    -1.4276   -0.9000
            17  O2x O     0.1483   -0.8759
            18  C1y C     0.6931   -1.1552
            19  O1a O     0.7483    0.0276
            20  O1a O     1.8310    2.6966
            21  C1b C     0.8379    3.6517
            22  N1a N    -0.7241    2.8724
            23  C1y C    -0.8414   -1.9207
            24  C1b C     1.3379   -0.7759
            25  O1a O     1.0655    4.4586
            26  C1y C    -1.3966   -1.6828
            27  C1y C     0.0034   -1.5310
            28  O1a O     1.9828   -1.1517
            29  C1y C    -1.0586   -2.3517
            30  O1a O    -2.0759   -1.6862
            31  C1y C     0.4103   -2.2345
            32  O1a O     0.7241   -1.7241
            33  C1x C    -0.1379   -1.9552
            34  N1b N    -1.7862   -2.1552
            35  N1a N     1.4690   -1.9241
            36  C1a C    -1.5966   -2.8759
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    8  14 1
            14    9  15 1
            15   11  16 1
            16   11  17 1
            17   12  18 1
            18   12  19 1
            19   13  20 1
            20   14  21 1
            21   14  22 1
            22   16  23 1
            23   18  24 1
            24   21  25 1
            25   23  26 1
            26   23  27 1
            27   24  28 1
            28   26  29 1
            29   26  30 1
            30   27  31 1
            31   27  32 1
            32   29  33 1
            33   29  34 1
            34   31  35 1
            35   34  36 1
            36    6   7 1
            37    9  13 1
            38   17  18 1
            39   31  33 1


entry: C01690
name: --- - Diclofenac
formula: C14H11Cl2NO2
kcf:
ATOM        19
            1   C8x C    24.0100  -16.0300
            2   C8x C    24.0100  -17.4300
            3   C8x C    25.2000  -18.1300
            4   C8y C    26.4600  -17.4300
            5   C8y C    26.4600  -16.0300
            6   C8y C    25.2000  -15.3300
            7   C8x C    28.8400  -17.4300
            8   C8y C    28.8400  -16.0300
            9   N1b N    27.6500  -15.3300
            10  C8x C    30.1000  -18.1300
            11  C8x C    31.2900  -17.4300
            12  C8x C    31.2900  -16.0300
            13  C8y C    30.1000  -15.3300
            14  X   Cl   25.2000  -13.9300
            15  X   Cl   27.6500  -18.1300
            16  C1b C    30.1000  -13.9300
            17  C6a C    31.2900  -13.2300
            18  O6a O    32.4800  -13.9300
            19  O6a O    31.2900  -11.8300
BOND        20
            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     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    6  14 1
            16    4  15 1
            17   13  16 1
            18   16  17 1
            19   17  18 1
            20   17  19 2


entry: C01691
name: --- - Diflunisal
formula: C13H8F2O3
kcf:
ATOM        18
            1   C8x C    19.1273  -17.5397
            2   C8y C    19.1273  -18.9391
            3   C8x C    20.3392  -19.6388
            4   C8y C    21.5511  -18.9391
            5   C8y C    21.5511  -17.5397
            6   C8x C    20.3392  -16.8400
            7   C8y C    22.7645  -16.8392
            8   C8x C    23.9778  -17.5397
            9   C8x C    25.1897  -16.8400
            10  C8y C    25.1897  -15.4406
            11  C8y C    23.9764  -14.7401
            12  C8x C    22.7645  -15.4398
            13  C6a C    23.9764  -13.3437
            14  O6a O    25.1925  -12.6415
            15  O6a O    22.7682  -12.6460
            16  O1a O    26.4044  -14.7392
            17  X   F    17.9154  -19.6388
            18  X   F    22.7680  -19.6416
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   11  13 1
            15   13  14 1
            16   13  15 2
            17   10  16 1
            18    2  17 1
            19    4  18 1


entry: C01692
name: --- - Disulfiram
formula: C10H20N2S4
kcf:
ATOM        16
            1   N1c N    18.9962  -16.1700
            2   C2c C    20.2135  -16.8721
            3   C1b C    17.7852  -16.8721
            4   C1b C    18.9962  -14.7723
            5   S3a S    21.4244  -16.1700
            6   S0  S    20.2135  -18.2762
            7   C1a C    16.5743  -16.1700
            8   C1a C    17.7852  -14.0703
            9   S3a S    22.8221  -16.1636
            10  C2c C    24.0265  -16.8656
            11  N1c N    25.2438  -16.1700
            12  S0  S    24.0200  -18.2633
            13  C1b C    26.4548  -16.8721
            14  C1b C    25.2438  -14.7659
            15  C1a C    27.6657  -16.1764
            16  C1a C    26.4611  -14.0703
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12   11  13 1
            13   11  14 1
            14   13  15 1
            15   14  16 1


entry: C01693
name: --- - L-Dopachrome - 2-L-Carboxy-2,3-dihydroindole-5,6-quinone
formula: C9H7NO4
kcf:
ATOM        14
            1   C2y C    23.9867  -18.3990
            2   C2y C    23.9810  -19.7977
            3   C1x C    25.3214  -17.9793
            4   C2x C    22.7805  -17.7055
            5   N1x N    25.3097  -20.2407
            6   C2x C    22.7805  -20.5087
            7   C1y C    26.1315  -19.1157
            8   C5x C    21.5625  -18.3990
            9   C5x C    21.5625  -19.8034
            10  C6a C    27.5302  -19.1217
            11  O5x O    20.3444  -17.7055
            12  O5x O    20.3444  -20.5087
            13  O6a O    28.2295  -20.3397
            14  O6a O    28.2412  -17.9153
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     6   9 1
            9     7  10 1 #Up
            10    8  11 2
            11    9  12 2
            12   10  13 1
            13   10  14 2
            14    5   7 1
            15    8   9 1


entry: C01694
name: --- - Ergosterol - Provitamin D2
formula: C28H44O
kcf:
ATOM        29
            1   C1y C    22.1090  -17.6018
            2   C2y C    20.9277  -18.2860
            3   C1z C    22.1090  -16.2391
            4   C1x C    24.4659  -17.6018
            5   C1y C    19.7463  -17.6018
            6   C2x C    20.9160  -19.6487
            7   C1y C    23.2962  -15.5607
            8   C1x C    20.9277  -15.5607
            9   C1a C    22.1032  -14.8766
            10  C1x C    24.4659  -16.2391
            11  C1z C    18.5591  -18.2860
            12  C1x C    19.7463  -16.2391
            13  C2x C    19.7463  -20.3269
            14  C1c C    23.2962  -14.1982
            15  C2y C    18.5591  -19.6487
            16  C1x C    17.3720  -17.6018
            17  C1a C    18.5474  -16.9234
            18  C2b C    24.5010  -13.4964
            19  C1a C    22.0915  -13.4964
            20  C1x C    17.3720  -20.3269
            21  C1x C    16.1907  -18.2860
            22  C2b C    25.7056  -14.1982
            23  C1y C    16.1907  -19.6487
            24  C1c C    26.9162  -13.5021
            25  O1a O    15.0093  -20.3269
            26  C1c C    28.1209  -14.2039
            27  C1a C    26.9221  -12.1628
            28  C1a C    29.3257  -13.5021
            29  C1a C    28.1209  -15.7358
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14   11  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   14  18 1
            18   14  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 2
            22   20  23 1
            23   22  24 1
            24   23  25 1 #Up
            25   24  26 1
            26   24  27 1 #Down
            27   26  28 1
            28   26  29 1
            29    7  10 1
            30    8  12 1
            31   13  15 2
            32   21  23 1


entry: C01697
name: --- - Galactitol - Dulcitol - Dulcose
formula: C6H14O6
kcf:
ATOM        12
            1   C1c C    -0.1172   -0.5207
            2   C1c C    -0.1172    0.5172
            3   C1c C    -0.1172   -1.3241
            4   O1a O    -0.9241   -0.5172
            5   C1c C    -0.1138    1.3276
            6   O1a O    -0.9241    0.5207
            7   C1b C    -0.1207   -2.1310
            8   O1a O     0.6897   -1.3241
            9   C1b C    -0.1138    2.1310
            10  O1a O     0.6931    1.3241
            11  O1a O     0.5793   -2.5379
            12  O1a O     0.5862    2.5345
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     5   9 1
            9     5  10 1
            10    7  11 1
            11    9  12 1


entry: C01699
name: --- - Gibberellin A3 - Gibberellic acid - Gibberellin
formula: C19H22O6
kcf:
ATOM        25
            1   C1z C    -0.6655    0.8966
            2   C1y C     0.6345    0.8966
            3   C1y C    -0.6655    0.1483
            4   O7x O    -0.6655    1.6414
            5   C2x C    -1.3172    1.2690
            6   C1z C     0.6345    0.1483
            7   C1x C     1.2862    1.2793
            8   C1y C    -0.0172   -0.2310
            9   C1z C    -1.3172   -0.2345
            10  C7x C    -1.7172    0.3586
            11  C2x C    -1.9621    0.8966
            12  C1x C     1.2897   -0.2310
            13  C1x C     0.6310   -0.8241
            14  C1x C     1.9379    0.9034
            15  C6a C    -0.0172   -1.2310
            16  C1y C    -1.9621    0.1483
            17  C1a C    -1.3207   -0.9759
            18  O7x O    -1.1690    0.4448
            19  C1z C     1.9414    0.1448
            20  C2y C     1.9379   -0.8241
            21  O6a O    -0.6586   -1.5966
            22  O6a O     0.6276   -1.5966
            23  O1a O    -2.6103   -0.2241
            24  O1a O     2.6862    0.1483
            25  C2a C     2.4655   -1.3517
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 2
            11    6  12 1
            12    6  13 1 #Up
            13    7  14 1
            14    8  15 1 #Up
            15    9  16 1
            16    9  17 1 #Up
            17   10  18 2
            18   12  19 1
            19   13  20 1
            20   15  21 1
            21   15  22 2
            22   16  23 1 #Up
            23   19  24 1 #Down
            24   20  25 2
            25    6   8 1
            26    9  10 1 #Down
            27   11  16 1
            28   14  19 1
            29   19  20 1 #Up


entry: C01700
name: --- - Globomycin
formula: C32H57N5O9
kcf:
ATOM        46
            1   C1y C    -2.7379   -1.1310
            2   C5x C    -2.9931   -0.1414
            3   N1y N    -2.0828   -2.1793
            4   C1b C    -3.3862   -1.4069
            5   N1x N    -2.9655    1.0724
            6   O5x O    -3.6897   -0.2517
            7   C5x C    -0.9828   -2.9690
            8   C1a C    -2.6000   -2.6621
            9   C1c C    -4.0897   -1.3448
            10  C1y C    -2.6517    2.0069
            11  C1y C     0.2069   -3.2241
            12  O5x O    -1.2690   -3.6138
            13  C1a C    -4.4931   -1.9241
            14  C1a C    -4.3862   -0.7034
            15  C5x C    -2.0586    2.6862
            16  C1c C    -3.2621    2.3586
            17  C1y C     1.4793   -2.8862
            18  C1a C     0.2172   -3.9310
            19  N1x N    -1.1552    3.2828
            20  O5x O    -2.5241    3.2207
            21  C1b C    -3.8759    2.0035
            22  C1a C    -3.2655    3.0655
            23  O7x O     2.6103   -2.2897
            24  C1b C     1.6759   -3.5655
            25  C1y C    -0.1345    3.5621
            26  C1a C    -4.4862    2.3552
            27  C7x C     3.2552   -1.3862
            28  C1b C     2.3621   -3.7345
            29  C5x C     0.8862    3.5621
            30  C1b C    -0.2276    4.2621
            31  C1x C     3.5966   -0.3966
            32  O7x O     3.9034   -1.6655
            33  C1b C     2.5586   -4.4138
            34  N1x N     1.6448    3.1414
            35  O5x O     1.0621    4.2483
            36  O1a O     0.3310    4.6966
            37  N1x N     3.4276    0.6483
            38  C1b C     3.2448   -4.5828
            39  C1y C     2.5828    2.3759
            40  C5x C     3.1138    1.5828
            41  C1b C     3.4379   -5.2621
            42  C1c C     3.1034    2.8517
            43  O5x O     3.7483    1.8966
            44  C1a C     4.1241   -5.4310
            45  C1a C     2.9552    3.5448
            46  O1a O     3.7793    2.6379
BOND        46
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    7  11 1
            11    7  12 2
            12    9  13 1
            13    9  14 1
            14   10  15 1
            15   10  16 1
            16   11  17 1
            17   11  18 1
            18   15  19 1
            19   15  20 2
            20   16  21 1
            21   16  22 1
            22   17  23 1
            23   17  24 1
            24   19  25 1
            25   21  26 1
            26   23  27 1
            27   24  28 1
            28   25  29 1
            29   25  30 1
            30   27  31 1
            31   27  32 2
            32   28  33 1
            33   29  34 1
            34   29  35 2
            35   30  36 1
            36   31  37 1
            37   33  38 1
            38   34  39 1
            39   37  40 1
            40   38  41 1
            41   39  42 1
            42   40  43 2
            43   41  44 1
            44   42  45 1
            45   42  46 1
            46   39  40 1


entry: C01701
name: --- - (-)-Glyceollin I - Glyceollin
formula: C20H18O5
kcf:
ATOM        25
            1   C1z C    45.1500  -12.8100
            2   C1y C    43.9600  -13.5100
            3   C8y C    46.2000  -13.7200
            4   C1x C    45.1500  -11.4100
            5   O1a O    46.2700  -11.9700
            6   C8y C    42.7700  -12.8100
            7   O2x O    44.2400  -14.8400
            8   C8y C    45.6400  -14.9800
            9   C8x C    47.5300  -13.5800
            10  O2x O    43.9600  -10.7100
            11  C8y C    42.7700  -11.4100
            12  C8x C    41.5800  -13.5100
            13  C8x C    46.4100  -16.1000
            14  C8x C    48.3700  -14.7000
            15  C8y C    41.5800  -10.7100
            16  C8x C    40.3900  -12.8100
            17  C8y C    47.8100  -15.9600
            18  C8y C    40.3900  -11.4100
            19  O1a O    48.5800  -17.1500
            20  C2x C    41.5800   -9.3100
            21  C2x C    40.3200   -8.6100
            22  C1z C    39.1300   -9.3100
            23  O2x O    39.1300  -10.7100
            24  C1a C    38.7800   -7.9800
            25  C1a C    37.8000   -9.6600
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     3   8 2
            8     3   9 1
            9     4  10 1
            10    6  11 2
            11    6  12 1
            12    8  13 1
            13    9  14 2
            14   11  15 1
            15   12  16 2
            16   13  17 2
            17   15  18 2
            18   17  19 1
            19    7   8 1
            20   10  11 1
            21   14  17 1
            22   16  18 1
            23   15  20 1
            24   20  21 2
            25   21  22 1
            26   22  23 1
            27   18  23 1
            28   22  24 1
            29   22  25 1


entry: C01705
name: --- - Glyphosate
formula: C3H8NO5P
kcf:
ATOM        10
            1   P1b P    24.4271  -16.2210
            2   C1b C    23.1842  -15.5772
            3   O1c O    24.4526  -17.6869
            4   O1c O    25.8165  -16.2655
            5   O3b O    24.4080  -14.7358
            6   N1b N    21.9796  -16.2720
            7   C1b C    20.7813  -15.5772
            8   C6a C    19.5830  -16.2720
            9   O6a O    18.3846  -15.5772
            10  O6a O    19.5830  -17.6550
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     7   8 1
            8     8   9 1
            9     8  10 2


entry: C01706
name: --- - Haloalkene
formula: C2H2XR
kcf:
ATOM        4
            1   C2b C    22.7253  -16.5177
            2   C2b C    21.5147  -15.8223
            3   Z   X    23.9426  -15.8223
            4   R   R    20.2974  -16.5177
BOND        3
            1     1   2 2
            2     1   3 1
            3     2   4 1


entry: C01707
name: --- - Hemiacetal
formula: CH2O2R2
kcf:
ATOM        5
            1   C1c C    -0.3069    0.0241
            2   O2a O     0.3552    0.4069
            3   O1a O    -0.3069   -0.7379
            4   R   R    -0.9690    0.4069
            5   R   R     1.2276   -0.1000
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1


entry: C01709
name: --- - Hesperetin - 3',5,7-Trihydroxy-4'-methoxyflavanone
formula: C16H14O6
kcf:
ATOM        22
            1   C8y C    19.6649  -17.9416
            2   C8y C    19.6649  -16.5340
            3   C5x C    20.8934  -18.6454
            4   C8y C    18.4428  -18.6519
            5   O2x O    20.8869  -15.8173
            6   C8x C    18.4428  -15.8365
            7   C1x C    22.1220  -17.9481
            8   O5x O    20.8934  -20.1803
            9   C8x C    17.2398  -17.9416
            10  O1a O    18.4428  -20.1867
            11  C1y C    22.1155  -16.5275
            12  C8y C    17.2398  -16.5340
            13  C8y C    23.3185  -15.8237
            14  O1a O    16.0368  -15.8365
            15  C8x C    23.3120  -14.4416
            16  C8x C    24.5277  -16.5147
            17  C8y C    24.5086  -13.7313
            18  C8x C    25.7370  -15.8237
            19  C8y C    25.7179  -14.4225
            20  O1a O    24.4958  -12.4830
            21  O2a O    26.9209  -13.7185
            22  C1a C    28.3029  -13.7122
BOND        24
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 2
            12   11  13 1 #Down
            13   12  14 1
            14   13  15 2
            15   13  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   17  20 1
            20   19  21 1
            21   21  22 1
            22    7  11 1
            23    9  12 1
            24   18  19 1


entry: C01710
name: --- - Indan-1-ol
formula: C9H10O
kcf:
ATOM        10
            1   C8y C    22.2602  -15.9898
            2   C8y C    22.2602  -17.3957
            3   C1y C    23.5959  -15.5617
            4   C8x C    21.0397  -15.2934
            5   C8x C    21.0397  -18.1051
            6   C1x C    23.5896  -17.8240
            7   C1x C    24.4139  -16.6993
            8   O1a O    24.0305  -14.2389
            9   C8x C    19.8382  -15.9898
            10  C8x C    19.8382  -17.3957
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 1
            8     4   9 2
            9     5  10 2
            10    6   7 1
            11    9  10 1


entry: C01711
name: --- - Inulobiose
formula: C12H22O11
kcf:
ATOM        23
            1   C1z C    24.9812  -17.9228
            2   O2x O    23.8971  -17.1398
            3   O2a O    26.3665  -16.5916
            4   C1y C    24.5837  -19.1514
            5   C1b C    26.2039  -18.7298
            6   C1y C    22.8370  -17.8987
            7   C1b C    24.4704  -13.7005
            8   C1y C    23.2526  -19.1514
            9   O1a O    25.3606  -20.2053
            10  O1a O    27.2037  -18.1034
            11  C1b C    21.5962  -17.5132
            12  C1z C    23.4586  -13.1524
            13  O1a O    22.4997  -20.2174
            14  O1a O    20.8072  -18.5491
            15  O2x O    22.3744  -12.3694
            16  C1y C    23.0610  -14.3872
            17  O1a O    24.4765  -12.1888
            18  C1y C    21.3143  -13.1344
            19  C1y C    21.7360  -14.3872
            20  O1a O    23.8379  -15.4352
            21  C1b C    20.0737  -12.7490
            22  O1a O    20.9832  -15.4472
            23  O1a O    19.2906  -13.7849
BOND        24
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1 #Up
            11   12   7 1 #Down
            12    8  13 1 #Down
            13   11  14 1
            14   12  15 1
            15   12  16 1
            16   12  17 1 #Up
            17   15  18 1
            18   16  19 1
            19   16  20 1 #Up
            20   18  21 1 #Up
            21   19  22 1 #Down
            22   21  23 1
            23    6   8 1
            24   18  19 1


entry: C01712
formula: C18H34O2
name:
--- 
- (9E)-Octadecenoic acid
- 9-Octadecenoic acid, (E)-
- (E)-Oleic acid
- D9-trans-Octadecenoic acid
- 9-trans-Octadecenoic acid
- trans-D9-Octadecenoic acid
- trans-9-Octadecenoic acid
- trans-Elaidic acid
- trans-Oleic acid
- Elaidic acid
- Acide elaidique
- Elaidinsaure

kcf:
ATOM        20
            1   C1b C    22.6262  -17.3580
            2   C1b C    23.8464  -18.0570
            3   C1b C    21.4183  -18.0570
            4   C2b C    25.0544  -17.3580
            5   C1b C    20.2041  -17.3580
            6   C2b C    26.2686  -18.0570
            7   C1b C    18.9962  -18.0570
            8   C1b C    27.4765  -17.3640
            9   C1b C    17.7760  -17.3580
            10  C1b C    28.6905  -18.0630
            11  C1b C    16.5620  -18.0570
            12  C1b C    29.9047  -17.3640
            13  C6a C    15.3538  -17.3580
            14  C1b C    31.1188  -18.0630
            15  O6a O    14.1399  -18.0630
            16  O6a O    15.3601  -15.9537
            17  C1b C    32.3328  -17.3640
            18  C1b C    33.5408  -18.0630
            19  C1b C    34.7610  -17.3640
            20  C1a C    35.9689  -18.0630
BOND        19
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 2
            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
            17   17  18 1
            18   18  19 1
            19   19  20 1


entry: C01714
formula: C21H20O10
name:
--- 
- Apigenin-6-C-glucoside
- Saponaretin
- 6-C-Glucosylapigenin
- Apigenin 6-C-glucoside
- Isovitexin

kcf:
ATOM        31
            1   C8y C    -0.9345   -0.1517
            2   C1y C    -1.6483   -0.5621
            3   C8y C    -0.2448   -0.5552
            4   C8y C    -0.9621    0.7069
            5   O2x O    -2.3621   -0.1483
            6   C1y C    -1.6483   -1.3862
            7   C8y C     0.4897   -0.1379
            8   O1a O    -0.2448   -1.3897
            9   C8x C    -0.2448    1.1345
            10  O1a O    -1.6862    1.1035
            11  C1y C    -3.0759   -0.5621
            12  C1y C    -2.3621   -1.8000
            13  O1a O    -0.9345   -1.8000
            14  C8y C     0.4897    0.7069
            15  C8y C     1.2241   -0.5655
            16  C1y C    -3.0759   -1.3862
            17  C1b C    -3.7931   -0.1483
            18  O1a O    -2.3586   -2.6241
            19  O2x O     1.2276    1.1310
            20  C8x C     1.9621   -0.1448
            21  O5x O     1.2207   -1.4034
            22  O1a O    -3.7931   -1.8000
            23  O1a O    -4.5069   -0.5621
            24  C8y C     1.9655    0.7103
            25  C8y C     2.6862    1.1276
            26  C8x C     2.6862    1.9621
            27  C8x C     3.4069    0.7138
            28  C8x C     3.4103    2.3828
            29  C8x C     4.1276    1.1241
            30  C8y C     4.1276    1.9586
            31  O1a O     4.8552    2.3724
BOND        34
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1 #Down
            13    7  14 1
            14    7  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   12  18 1 #Up
            18   14  19 1
            19   15  20 1
            20   15  21 2
            21   16  22 1 #Down
            22   17  23 1
            23   19  24 1
            24   24  25 1
            25   25  26 1
            26   25  27 2
            27   26  28 2
            28   27  29 1
            29   28  30 1
            30   30  31 1
            31    9  14 2
            32   12  16 1
            33   20  24 2
            34   29  30 2


entry: C01716
name: --- - Ketoprofen
formula: C16H14O3
kcf:
ATOM        19
            1   C8y C    22.4956  -17.3648
            2   C8x C    23.1938  -16.0717
            3   C5a C    21.1124  -17.3713
            4   C8x C    23.2129  -18.5754
            5   C8y C    24.6089  -16.1289
            6   C8y C    19.7161  -17.3776
            7   O5a O    21.1124  -16.0516
            8   C8x C    24.6026  -18.5689
            9   C8x C    25.3071  -17.3457
            10  C1c C    25.3006  -14.9248
            11  C8x C    19.0245  -18.6010
            12  C8x C    19.0182  -16.1610
            13  C6a C    26.6968  -14.9185
            14  C1a C    24.6026  -13.7910
            15  C8x C    17.6285  -18.6073
            16  C8x C    17.6028  -16.1738
            17  O6a O    27.3884  -16.3389
            18  O6a O    27.3884  -13.7782
            19  C8x C    16.9112  -17.4033
BOND        20
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 2
            12   10  13 1
            13   10  14 1
            14   11  15 2
            15   12  16 1
            16   13  17 1
            17   13  18 2
            18   15  19 1
            19    8   9 1
            20   16  19 2


entry: C01717
name: --- - 4-Hydroxy-2-quinolinecarboxylic acid - Kynurenic acid - Kynurenate
formula: C10H7NO3
kcf:
ATOM        14
            1   C8y C    -0.5621    0.3276
            2   C8y C    -0.5655   -0.5000
            3   N5x N     0.1586    0.7414
            4   C8x C    -1.2793    0.7448
            5   C8y C     0.1517   -0.9138
            6   C8x C    -1.2793   -0.9138
            7   C8y C     0.8759    0.3241
            8   C8x C    -2.0000    0.3276
            9   C8x C     0.8690   -0.5069
            10  O1a O     0.1483   -1.7414
            11  C8x C    -2.0000   -0.5000
            12  C6a C     1.5897    0.7310
            13  O6a O     2.3034    0.3172
            14  O6a O     1.5966    1.5552
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 2
            8     5   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12   12  13 1
            13   12  14 2
            14    7   9 1
            15    8  11 1


entry: C01718
name: --- - Kynurenine
formula: C10H12N2O3
kcf:
ATOM        15
            1   C8y C    21.4990  -17.5857
            2   C5a C    21.4990  -16.1940
            3   C8y C    20.2933  -18.2847
            4   C8x C    22.7239  -18.2847
            5   C1b C    22.7048  -15.4886
            6   O5a O    20.2870  -15.4949
            7   C8x C    20.2933  -19.6957
            8   N1a N    19.0813  -17.5857
            9   C8x C    22.7239  -19.6957
            10  C1c C    22.6983  -14.0969
            11  C8x C    21.4990  -20.4075
            12  C6a C    23.9040  -13.3977
            13  N1a N    21.4862  -13.4043
            14  O6a O    25.1097  -14.0905
            15  O6a O    23.8975  -12.0697
BOND        15
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    7  11 2
            11   10  12 1
            12   10  13 1
            13   12  14 1
            14   12  15 2
            15    9  11 1


entry: C01719
name: --- - L-Fructose - L-arabino-Hexulose
formula: C6H12O6
kcf:
ATOM        12
            1   C1z C    23.5378  -14.7920
            2   C1y C    23.0897  -16.1628
            3   O2x O    22.3649  -13.9552
            4   C1y C    21.6532  -16.1628
            5   O1a O    23.9332  -17.2523
            6   C1y C    21.2183  -14.7920
            7   O1a O    20.8030  -17.3159
            8   C1b C    19.8543  -14.3439
            9   O1a O    18.7868  -15.2994
            10  C1b C    24.4077  -13.9288
            11  O1a O    25.7914  -14.3110
            12  O1a O    24.7067  -15.5127
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 #Up
            7     6   8 1 #Down
            8     8   9 1
            9     4   6 1
            10   10  11 1
            11    1  10 1 #Either
            12    1  12 1


entry: C01720
name: --- - L-Fuconate
formula: C6H12O6
kcf:
ATOM        12
            1   C1c C    28.4200  -19.9500
            2   C1c C    29.6100  -20.6500
            3   C1c C    27.2300  -20.6500
            4   O1a O    28.4200  -18.5500
            5   C1c C    30.8700  -19.9500
            6   O1a O    29.6100  -22.0500
            7   C6a C    25.9700  -19.9500
            8   O1a O    27.2300  -22.0500
            9   C1a C    32.0600  -20.6500
            10  O1a O    30.8700  -18.5500
            11  O6a O    24.7800  -20.6500
            12  O6a O    25.9700  -18.5500
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 #Up
            10    7  11 1
            11    7  12 2


entry: C01721
name: --- - L-Fuculose
formula: C6H12O5
kcf:
ATOM        11
            1   C1y C    22.1137  -16.8955
            2   C1y C    20.9038  -16.1940
            3   C1y C    23.3362  -16.1940
            4   O1a O    22.1137  -18.2920
            5   C1y C    20.9038  -14.7977
            6   O1a O    19.7002  -16.8955
            7   C1y C    23.3362  -14.7977
            8   O1a O    24.5527  -16.8955
            9   O2x O    22.1137  -14.0961
            10  C1a C    19.7002  -14.0961
            11  O1a O    24.5527  -14.0961
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Up
            8     5   9 1
            9     5  10 1 #Down
            10    7  11 1 #Up
            11    7   9 1


entry: C01722
name: --- - L-Glucitol - L-Sorbitol - D-Gulitol
formula: C6H14O6
kcf:
ATOM        12
            1   C1c C     0.0172    0.4138
            2   C1c C     0.0207   -0.4138
            3   C1c C     0.0138    1.2414
            4   O1a O     0.8448    0.4172
            5   C1c C     0.0241   -1.2448
            6   O1a O    -0.8069   -0.4138
            7   C1b C     0.0103    2.0724
            8   O1a O    -0.8172    1.2379
            9   C1b C     0.0310   -2.0724
            10  O1a O    -0.8034   -1.2448
            11  O1a O     0.7207    2.4897
            12  O1a O     0.7448   -2.4828
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     5   9 1
            9     5  10 1
            10    7  11 1
            11    9  12 1


entry: C01724
name: --- - Lanosterol - 4,4',14alpha-Trimethyl-5alpha-cholesta-8,24-dien-3beta-ol
formula: C30H50O
kcf:
ATOM        31
            1   C2y C    20.9122  -17.3186
            2   C1z C    22.0226  -16.6205
            3   C2y C    19.7445  -16.6586
            4   C1x C    20.9122  -18.6449
            5   C1z C    22.0418  -15.3260
            6   C1x C    24.3389  -16.6205
            7   C1a C    22.1242  -17.9534
            8   C1z C    18.6149  -17.3250
            9   C1x C    19.7380  -15.3387
            10  C1x C    19.8334  -19.3176
            11  C1y C    23.1968  -14.6469
            12  C1x C    20.8995  -14.6661
            13  C1a C    22.0229  -13.9616
            14  C1x C    24.3516  -15.3133
            15  C1y C    18.5895  -18.6006
            16  C1x C    17.4536  -16.6713
            17  C1a C    18.6470  -15.7962
            18  C1c C    23.1904  -13.2635
            19  C1z C    17.4663  -19.3303
            20  C1x C    16.2986  -17.3377
            21  C1b C    24.3770  -12.5655
            22  C1a C    22.0610  -12.5782
            23  C1y C    16.3113  -18.6703
            24  C1a C    16.3299  -20.5544
            25  C1a C    18.0120  -20.9622
            26  C1b C    25.5766  -13.2508
            27  O1a O    15.1182  -19.3684
            28  C2b C    26.7695  -12.5590
            29  C2c C    27.9690  -13.2444
            30  C1a C    29.1619  -12.5463
            31  C1a C    27.9753  -14.7615
BOND        34
            1     1   2 1
            2     1   3 2
            3     1   4 1
            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   11  18 1
            18   15  19 1
            19   16  20 1
            20   18  21 1
            21   18  22 1 #Down
            22   19  23 1
            23   19  24 1 #Up
            24   19  25 1 #Down
            25   21  26 1
            26   23  27 1 #Up
            27   26  28 1
            28   28  29 2
            29   29  30 1
            30   29  31 1
            31    9  12 1
            32   10  15 1
            33   11  14 1
            34   20  23 1


entry: C01725
name: --- - Levanbiose
formula: C12H22O11
kcf:
ATOM        23
            1   C1z C    19.5277  -15.7894
            2   C1y C    19.1269  -17.0538
            3   O2x O    18.4238  -14.9876
            4   O2a O    21.0080  -14.8520
            5   C1b C    20.6810  -16.4555
            6   C1y C    17.7885  -17.0538
            7   O1a O    19.9225  -18.1332
            8   C1y C    17.3567  -15.7710
            9   C1b C    23.3147  -14.8520
            10  O1a O    21.8406  -15.7894
            11  O1a O    17.0053  -18.1456
            12  C1b C    16.0739  -15.3639
            13  C1y C    24.5914  -15.2591
            14  O1a O    15.0872  -16.2706
            15  C1y C    25.0230  -16.5358
            16  O2x O    25.6646  -14.4757
            17  C1y C    26.3677  -16.5358
            18  O1a O    24.2398  -17.6274
            19  C1z C    26.7623  -15.2775
            20  O1a O    27.1570  -17.6151
            21  C1b C    28.0513  -15.6168
            22  O1a O    27.7616  -14.2908
            23  O1a O    29.2048  -14.9384
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1 #Down
            11    8  12 1 #Up
            12   13   9 1 #Up
            13   12  14 1
            14   13  15 1
            15   13  16 1
            16   15  17 1
            17   15  18 1 #Down
            18   16  19 1
            19   17  20 1 #Up
            20   19  21 1 #Down
            21   19  22 1 #Up
            22   21  23 1
            23    6   8 1
            24   17  19 1


entry: C01726
name: --- - D-Lombricine
formula: C6H15N4O6P
kcf:
ATOM        17
            1   P1b P    20.3328  -17.1886
            2   O2b O    18.7484  -17.2111
            3   O2b O    21.6126  -17.1886
            4   O1c O    20.3328  -18.8124
            5   O3b O    20.3328  -15.7292
            6   C1b C    18.7484  -15.9820
            7   C1b C    23.0899  -18.0287
            8   C1c C    17.6884  -15.3731
            9   C1b C    24.2119  -17.4311
            10  C6a C    17.6884  -14.1440
            11  N1a N    16.1605  -16.0666
            12  N1b N    25.5176  -18.0996
            13  O6a O    18.7484  -13.5294
            14  O6a O    16.6228  -13.5294
            15  C2c C    26.9125  -17.1830
            16  N1a N    27.9703  -18.1123
            17  N2a N    26.9070  -15.9650
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     7   9 1
            9     8  10 1
            10    8  11 1 #Up
            11    9  12 1
            12   10  13 1
            13   10  14 2
            14   12  15 1
            15   15  16 1
            16   15  17 2


entry: C01727
name: --- - Lumichrome - 7,8-Dimethylalloxazine
formula: C12H10N4O2
kcf:
ATOM        18
            1   C8y C    23.3260  -16.1647
            2   C8y C    23.3260  -14.7609
            3   N5x N    22.1089  -16.8602
            4   C8y C    24.5430  -16.8602
            5   N5x N    22.1089  -14.0588
            6   N4x N    24.5430  -14.0588
            7   C8y C    20.9110  -16.1647
            8   N4x N    25.7473  -16.1647
            9   O5x O    24.5430  -18.2640
            10  C8y C    20.9110  -14.7609
            11  C8y C    25.7473  -14.7609
            12  C8x C    19.6939  -16.8602
            13  C8x C    19.6939  -14.0588
            14  O5x O    26.9580  -14.0652
            15  C8y C    18.4766  -16.1647
            16  C8y C    18.4766  -14.7609
            17  C1a C    17.2661  -16.8665
            18  C1a C    17.2661  -14.0588
BOND        20
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12   10  13 1
            13   11  14 2
            14   12  15 2
            15   13  16 2
            16   15  17 1
            17   16  18 1
            18    7  10 2
            19    8  11 1
            20   15  16 1


entry: C01728
name: --- - Mannobiose
formula: C12H22O11
kcf:
ATOM        23
            1   C1y C    20.8674  -14.4243
            2   O2x O    19.6439  -13.7224
            3   O2a O    22.0844  -13.7224
            4   C1y C    20.8674  -15.8217
            5   C1y C    18.4334  -14.4243
            6   C1b C    23.2951  -14.4243
            7   C1y C    19.6439  -16.5235
            8   O1a O    22.0844  -16.5172
            9   C1y C    18.4334  -15.8217
            10  C1b C    17.2356  -13.7224
            11  C1y C    24.4928  -15.1261
            12  O1a O    19.6568  -17.9273
            13  O1a O    17.2356  -16.5235
            14  O1a O    16.1602  -14.6303
            15  C1y C    24.4928  -16.5235
            16  O2x O    25.7098  -14.4243
            17  C1y C    25.7098  -17.2189
            18  O1a O    23.5751  -17.5689
            19  C1y C    26.9333  -15.1261
            20  C1y C    26.9333  -16.5235
            21  O1a O    25.7164  -18.6229
            22  O1a O    28.1440  -14.4243
            23  O1a O    28.1440  -17.2189
BOND        24
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Up
            8     5   9 1
            9     5  10 1 #Up
            10   11   6 1 #Up
            11    7  12 1 #Up
            12    9  13 1 #Down
            13   10  14 1
            14   11  15 1
            15   11  16 1
            16   15  17 1
            17   15  18 1 #Down
            18   16  19 1
            19   17  20 1
            20   17  21 1 #Up
            21   19  22 1 #Down
            22   20  23 1 #Up
            23    7   9 1
            24   19  20 1


entry: C01729
name: --- - Medicarpin - 3-Hydroxy-9-methoxypterocarpan
formula: C16H14O4
kcf:
ATOM        20
            1   C1y C    21.4831  -16.5837
            2   C1y C    22.7059  -17.2844
            3   C8y C    20.2728  -17.2971
            4   O2x O    21.7760  -15.2014
            5   C8y C    23.7443  -16.3353
            6   C1x C    22.7187  -18.6984
            7   C8y C    20.2728  -18.6984
            8   C8x C    19.0562  -16.6027
            9   C8y C    23.1774  -15.0612
            10  C8x C    25.1393  -16.4818
            11  O2x O    21.4958  -19.3991
            12  C8x C    19.0562  -19.4054
            13  C8x C    17.8523  -17.2971
            14  C8x C    23.9927  -13.9274
            15  C8x C    25.9737  -15.3542
            16  C8y C    17.8523  -18.6984
            17  C8y C    25.3941  -14.0676
            18  O1a O    16.6547  -19.3799
            19  O2a O    26.1330  -13.1565
            20  C1a C    27.5790  -13.1565
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 2
            12    8  13 1
            13    9  14 1
            14   10  15 2
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   17  19 1
            19   19  20 1
            20    5   9 2
            21    7  11 1
            22   13  16 2
            23   15  17 1


entry: C01731
name: --- - Mercaptide
formula: HgSR
kcf:
ATOM        3
            1   S2a S    22.1589  -16.5226
            2   Z   Hg   23.3488  -15.9300
            3   R   R    20.8523  -15.8474
BOND        2
            1     1   2 1
            2     1   3 1


entry: C01732
name: --- - Mesaconate - 2-Methylfumarate - Mesaconic acid - Methylfumaric acid
formula: C5H6O4
kcf:
ATOM        9
            1   C2c C    22.1152  -15.4826
            2   C2b C    22.1152  -16.8865
            3   C6a C    23.3260  -14.7871
            4   C1a C    20.9044  -14.7871
            5   C6a C    20.9044  -17.5886
            6   O6a O    24.5369  -15.4889
            7   O6a O    23.3260  -13.5231
            8   O6a O    19.6938  -16.8802
            9   O6a O    20.9044  -19.1262
BOND        8
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     5   9 2


entry: C01733
name: --- - Methionine - 2-Amino-4-(methylthio)butyric acid
formula: C5H11NO2S
kcf:
ATOM        9
            1   C1c C    24.4601  -19.4130
            2   C6a C    23.2422  -18.7254
            3   C1b C    25.6720  -18.7254
            4   N1a N    24.4601  -20.8289
            5   O6a O    22.0360  -19.4306
            6   O6a O    23.2480  -17.3212
            7   C1b C    26.8899  -19.4130
            8   S2a S    28.0961  -18.7254
            9   C1a C    29.3198  -19.4130
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 1
            8     8   9 1


entry: C01735
name: --- - Morphinone
formula: C17H17NO3
kcf:
ATOM        21
            1   C1z C    -0.2828   -0.3276
            2   C8y C    -0.2828    0.4448
            3   C1y C     0.3828   -0.7172
            4   C1y C    -0.9552   -0.7069
            5   C1x C     0.3793    0.0655
            6   C8y C    -0.9552    0.8345
            7   C8y C     0.3828    0.8345
            8   C1y C     1.0552   -0.3310
            9   C2x C     0.3793   -1.4862
            10  O2x O    -1.7276    0.1172
            11  C5x C    -0.9621   -1.4759
            12  C1x C     1.7241    0.0586
            13  C8y C    -0.9552    1.6103
            14  C1x C     1.0586    0.4414
            15  C8x C     0.3828    1.6103
            16  N1y N     1.7310   -0.7207
            17  C2x C    -0.2966   -1.8690
            18  O5x O    -1.6310   -1.8655
            19  C8x C    -0.2828    2.0000
            20  O1a O    -1.6241    2.0000
            21  C1a C     2.4793   -0.5172
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1 #Down
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 2
            15    8  16 1 #Up
            16    9  17 2
            17   11  18 2
            18   13  19 2
            19   13  20 1
            20   16  21 1
            21    6  10 1
            22    8  14 1
            23   11  17 1
            24   12  16 1
            25   15  19 1


entry: C01736
name: --- - Nebularine - Purine riboside - N-D-Ribosylpurine - Purine nucleoside
formula: C10H12N4O4
kcf:
ATOM        18
            1   N4y N    24.0124  -14.9241
            2   C1y C    23.2421  -17.4551
            3   C8y C    22.7409  -14.5267
            4   C8x C    24.8010  -13.8604
            5   O2x O    22.1479  -16.6603
            6   C1y C    22.8448  -18.7083
            7   C8y C    22.7409  -13.1818
            8   N5x N    21.5731  -15.2053
            9   N5x N    24.0184  -12.7722
            10  C1y C    21.0902  -17.4367
            11  C1y C    21.5181  -18.7083
            12  O1a O    23.6334  -19.7781
            13  C8x C    21.5731  -12.5153
            14  C8x C    20.4239  -14.5267
            15  C1b C    19.8247  -17.0394
            16  O1a O    20.7418  -19.7903
            17  N5x N    20.4239  -13.1818
            18  O1a O    19.5375  -15.7372
BOND        20
            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   15  18 1
            18    7   9 1
            19   10  11 1
            20   14  17 1


entry: C01737
name: --- - Neomycin B - Fradiomycin B - Streptothricin B
formula: C23H46N6O13
comment: Component of Neomycin [CPD:C00384]
kcf:
ATOM        42
            1   C1y C    28.7000  -17.6400
            2   C1y C    30.1000  -17.6400
            3   C1y C    30.5200  -16.3100
            4   O2x O    29.4000  -15.4700
            5   C1y C    28.2800  -16.3100
            6   C1b C    27.0200  -15.6100
            7   C1y C    32.9700  -17.7100
            8   C1y C    32.9700  -16.3100
            9   O2a O    31.7800  -15.6100
            10  O1a O    30.8000  -18.8300
            11  C1y C    34.1600  -18.4100
            12  C1x C    35.3500  -17.7100
            13  C1y C    35.3500  -16.3100
            14  C1y C    34.1600  -15.6100
            15  N1a N    36.6100  -15.6100
            16  O2x O    36.6100  -14.2100
            17  C1y C    35.3500  -13.5100
            18  O2a O    34.1600  -14.2100
            19  C1y C    37.8000  -13.5100
            20  C1y C    37.8000  -12.1100
            21  C1y C    36.6100  -11.4100
            22  C1y C    35.3500  -12.1100
            23  N1a N    34.1600  -19.8100
            24  C1b C    38.9900  -14.2100
            25  O1a O    36.6100  -10.0100
            26  O1a O    31.7800  -18.4100
            27  N1a N    34.1600  -11.4100
            28  O1a O    38.9900  -11.4100
            29  O2a O    28.0000  -18.8300
            30  C1y C    26.6000  -18.8300
            31  O2x O    25.9000  -17.6400
            32  C1y C    24.5000  -17.6400
            33  C1y C    23.8000  -18.8300
            34  C1y C    24.5000  -20.0900
            35  C1y C    25.9000  -20.0900
            36  N1a N    26.6000  -21.2800
            37  O1a O    22.4000  -18.8300
            38  C1b C    23.8000  -16.4500
            39  O1a O    23.8000  -21.2800
            40  N1a N    22.4000  -16.4500
            41  N1a N    40.1800  -13.5100
            42  O1a O    27.0200  -14.2100
BOND        45
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     5   6 1 #Up
            7     7   8 1
            8     8   9 1 #Up
            9     3   9 1 #Up
            10    2  10 1 #Down
            11    7  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    8  14 1
            16   13  15 1 #Up
            17   16  17 1
            18   17  18 1 #Down
            19   14  18 1 #Down
            20   16  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   17  22 1
            25   11  23 1 #Up
            26   19  24 1 #Up
            27   21  25 1 #Up
            28    7  26 1 #Down
            29   22  27 1 #Down
            30   20  28 1 #Down
            31   30  29 1 #Down
            32   30  31 1
            33   31  32 1
            34   32  33 1
            35   33  34 1
            36   34  35 1
            37   30  35 1
            38    1  29 1 #Down
            39   35  36 1 #Down
            40   33  37 1 #Down
            41   32  38 1 #Down
            42   34  39 1 #Up
            43   38  40 1
            44   24  41 1
            45    6  42 1


entry: C01740
name: --- - Octylamine - N-Octylamine - Monoctylamine
formula: C8H19N
kcf:
ATOM        9
            1   C1b C    22.1200  -16.5496
            2   C1b C    20.9072  -15.8530
            3   C1b C    23.3328  -15.8530
            4   C1b C    19.6881  -16.5496
            5   C1b C    24.5519  -16.5496
            6   C1b C    18.4753  -15.8530
            7   C1b C    25.7647  -15.8530
            8   C1a C    17.2625  -16.5496
            9   N1a N    26.9775  -16.5496
BOND        8
            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


entry: C01742
name: --- - Palatinose - 6-O-alpha-D-Glucopyranosyl-D-fructofuranose
formula: C12H22O11
kcf:
ATOM        23
            1   C1y C    23.1214  -16.5199
            2   O2x O    24.2367  -15.7104
            3   C1y C    23.5421  -17.8456
            4   C1b C    21.8083  -16.0865
            5   C1z C    25.3650  -16.5199
            6   C1y C    24.9378  -17.8456
            7   O1a O    22.7262  -18.9611
            8   O2a O    21.5214  -14.7289
            9   C1b C    26.8117  -16.5262
            10  O1a O    26.3720  -15.3089
            11  O1a O    25.7537  -18.9674
            12  C1y C    20.3233  -15.4237
            13  O1a O    27.4937  -17.7308
            14  O2x O    19.1060  -14.7352
            15  C1y C    20.3233  -16.8259
            16  C1y C    17.9077  -15.4237
            17  C1y C    19.1060  -17.5397
            18  O1a O    21.5214  -17.5205
            19  C1y C    17.9077  -16.8259
            20  C1b C    16.7031  -14.7352
            21  O1a O    19.0995  -18.9228
            22  O1a O    16.7031  -17.5142
            23  O1a O    16.7031  -13.3457
BOND        24
            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
            10    6  11 1 #Up
            11   12   8 1 #Down
            12    9  13 1
            13   12  14 1
            14   12  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 1 #Down
            18   16  19 1
            19   16  20 1 #Up
            20   17  21 1 #Up
            21   19  22 1 #Down
            22   20  23 1
            23    5   6 1
            24   17  19 1


entry: C01743
name: --- - Paromamine
formula: C12H25N3O7
kcf:
ATOM        22
            1   C1y C    23.8740  -14.7523
            2   O2a O    22.6768  -15.4540
            3   C1y C    25.0904  -15.4540
            4   C1y C    23.8740  -13.3556
            5   C1y C    21.4604  -16.1554
            6   C1y C    26.3134  -14.7523
            7   O1a O    25.0904  -16.8507
            8   C1x C    25.0904  -12.6542
            9   N1a N    22.6639  -12.6542
            10  O2x O    20.2374  -15.4540
            11  C1y C    21.4604  -17.5521
            12  C1y C    26.3134  -13.3556
            13  O1a O    27.5233  -15.4540
            14  C1y C    19.0210  -16.1554
            15  C1y C    20.2374  -18.2538
            16  N1a N    22.6703  -18.2538
            17  N1a N    27.5233  -12.6542
            18  C1y C    19.0210  -17.5521
            19  C1b C    17.8238  -15.4540
            20  O1a O    20.2374  -19.6505
            21  O1a O    17.8238  -18.2538
            22  O1a O    16.7554  -16.3615
BOND        23
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     5   2 1 #Down
            5     3   6 1
            6     3   7 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1 #Down
            13   10  14 1
            14   11  15 1
            15   11  16 1 #Down
            16   12  17 1 #Up
            17   14  18 1
            18   14  19 1 #Up
            19   15  20 1 #Up
            20   18  21 1 #Down
            21   19  22 1
            22    8  12 1
            23   15  18 1


entry: C01744
name: --- - Phloretate - Phloretic acid - 3-(4-Hydroxyphenyl)propionic acid
formula: C9H10O3
kcf:
ATOM        12
            1   C8y C    21.5063  -16.1844
            2   C8x C    20.3012  -16.8831
            3   C8x C    22.7305  -16.8831
            4   C1b C    21.5063  -14.7934
            5   C8x C    20.3012  -18.2931
            6   C8x C    22.7305  -18.2931
            7   C1b C    22.7111  -14.0884
            8   C8y C    21.5063  -19.0045
            9   C6a C    22.7048  -12.6975
            10  O1a O    21.5063  -20.5354
            11  O6a O    23.9162  -11.9990
            12  O6a O    21.4935  -12.0053
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     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 2
            12    6   8 1


entry: C01745
name: --- - Pinosylvin
formula: C14H12O2
kcf:
ATOM        16
            1   C8y C    21.8400  -22.5400
            2   C8x C    21.8400  -23.9400
            3   C8y C    23.0524  -24.6400
            4   C8x C    24.2649  -23.9400
            5   C8y C    24.2649  -22.5400
            6   C8x C    23.0524  -21.8400
            7   C2b C    20.6276  -21.8400
            8   O1a O    25.4960  -21.8290
            9   O1a O    23.0524  -26.0398
            10  C2b C    19.4321  -22.5304
            11  C8y C    18.2447  -21.8449
            12  C8x C    18.2446  -20.4402
            13  C8x C    17.0321  -19.7403
            14  C8x C    15.8197  -20.4404
            15  C8x C    15.8199  -21.8451
            16  C8x C    17.0324  -22.5450
BOND        17
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     5   8 1
            9     3   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1


entry: C01746
name: --- - Piperidine - Azacyclohexane - Hexahydropyridine
formula: C5H11N
kcf:
ATOM        6
            1   C1x C    22.1137  -17.5802
            2   C1x C    20.9141  -16.8719
            3   C1x C    23.3324  -16.8719
            4   C1x C    20.9141  -15.4681
            5   C1x C    23.3324  -15.4681
            6   N1x N    22.1137  -14.7726
BOND        6
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   6 1


entry: C01747
name: --- - Psychosine - Galactosylsphingosine - O-Galactosylsphingosine
formula: C24H47NO7
kcf:
ATOM        32
            1   C1y C    -3.0345   -0.1414
            2   O2x O    -3.5759    0.1655
            3   C1y C    -3.0345   -0.7655
            4   O2a O    -2.5000    0.1655
            5   C1y C    -4.1138   -0.1414
            6   C1y C    -3.5759   -1.0724
            7   O1a O    -2.5000   -1.0724
            8   C1b C    -1.9621    0.4793
            9   C1y C    -4.1138   -0.7655
            10  C1b C    -4.6448    0.1655
            11  O1a O    -3.5759   -1.6897
            12  C1c C    -1.4276    0.1690
            13  O1a O    -4.6448   -1.0724
            14  O1a O    -5.1172   -0.2345
            15  C1c C    -0.8897    0.4793
            16  N1a N    -1.4276   -0.4517
            17  C2b C    -0.3517    0.1690
            18  O1a O    -0.8897    1.0966
            19  C2b C     0.1828    0.4793
            20  C1b C     0.7207    0.1690
            21  C1b C     1.2552    0.4793
            22  C1b C     1.7931    0.1690
            23  C1b C     2.3276    0.4793
            24  C1b C     2.8655    0.1690
            25  C1b C     3.4034    0.4793
            26  C1b C     3.9379    0.1690
            27  C1b C     4.4759    0.4793
            28  C1b C     5.0103    0.1690
            29  C1b C     5.5483    0.4793
            30  C1b C     6.0793    0.1690
            31  C1b C     6.6207    0.4793
            32  C1a C     7.1586    0.1690
BOND        32
            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 #Up
            16   15  17 1
            17   15  18 1 #Down
            18   17  19 2
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   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    6   9 1


entry: C01748
name: --- - Pyocyanine - Reduced pyocyanine
formula: C13H12N2O
kcf:
ATOM        16
            1   C8y C    23.4039  -16.8713
            2   C8y C    23.4039  -15.4813
            3   N1y N    22.1847  -17.5724
            4   C8x C    24.6043  -17.5724
            5   N1x N    22.1974  -14.7738
            6   C8y C    24.6043  -14.7991
            7   C8y C    20.9717  -16.8775
            8   C1a C    22.1909  -18.9433
            9   C8x C    25.7982  -16.8713
            10  C8y C    20.9844  -15.4751
            11  C8x C    25.7982  -15.4813
            12  O1a O    24.5405  -13.5619
            13  C8x C    19.7399  -17.5724
            14  C8x C    19.7714  -14.7549
            15  C8x C    18.5206  -16.8649
            16  C8x C    18.5016  -15.3804
BOND        18
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    6  12 1
            12    7  13 1
            13   10  14 1
            14   13  15 2
            15   14  16 2
            16    7  10 2
            17    9  11 1
            18   15  16 1


entry: C01750
name: --- - Quercitrin
formula: C21H20O11
kcf:
ATOM        32
            1   C8y C    22.9713  -17.5398
            2   O2a O    21.7241  -18.2357
            3   C1y C    20.5108  -18.9318
            4   C1y C    20.5173  -20.3110
            5   O2x O    19.2977  -18.2357
            6   C1y C    19.3040  -21.0071
            7   O1a O    21.7241  -21.0071
            8   C1y C    18.1694  -18.9318
            9   C1y C    18.1483  -20.3431
            10  O1a O    19.3040  -22.4056
            11  C1a C    16.9159  -18.2422
            12  O1a O    16.9094  -21.0134
            13  C8y C    24.1680  -18.2543
            14  C8y C    25.3906  -17.5722
            15  C8y C    25.3644  -16.1724
            16  O2x O    24.2144  -15.4578
            17  C8y C    22.9452  -16.1400
            18  C8y C    26.6158  -18.2495
            19  C8x C    27.7683  -17.5270
            20  C8y C    27.7889  -16.1272
            21  C8x C    26.5636  -15.4499
            22  O5x O    24.1942  -19.6464
            23  O1a O    28.9632  -15.4198
            24  O1a O    26.5952  -19.6460
            25  C8y C    21.7509  -15.4410
            26  C8x C    21.7591  -14.0467
            27  C8y C    20.5508  -13.3396
            28  C8y C    19.3343  -14.0324
            29  C8x C    19.3260  -15.4266
            30  C8x C    20.5343  -16.1338
            31  O1a O    18.1217  -13.3227
            32  O1a O    20.5123  -11.9469
BOND        35
            1     1   2 1
            2     3   2 1 #Up
            3     3   4 1
            4     3   5 1
            5     4   6 1
            6     4   7 1 #Down
            7     5   8 1
            8     6   9 1
            9     6  10 1 #Down
            10    8  11 1 #Down
            11    9  12 1 #Up
            12    8   9 1
            13    1  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18    1  17 2
            19   14  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   15  21 2
            24   13  22 2
            25   20  23 1
            26   18  24 1
            27   17  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   25  30 1
            34   28  31 1
            35   27  32 1


entry: C01751
name: --- - Resorcinol - Resorcin - 1,3-Benzenediol - 1,3-Dihydroxybenzene - m-Hydroquinone
formula: C6H6O2
kcf:
ATOM        8
            1   C8x C    25.3451  -20.8189
            2   C8y C    25.3451  -22.2266
            3   C8y C    24.1229  -20.1213
            4   C8x C    24.1229  -22.9370
            5   O1a O    26.5481  -22.9177
            6   C8x C    22.9198  -20.8189
            7   O1a O    24.1164  -18.7329
            8   C8x C    22.9198  -22.2266
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: C01752
name: --- - Scopoletin
formula: C10H8O4
kcf:
ATOM        14
            1   C8y C    22.4000  -17.6400
            2   C8y C    22.4000  -19.0400
            3   C8x C    23.5900  -19.7400
            4   C8y C    24.8500  -19.0400
            5   C8y C    24.8500  -17.6400
            6   C8x C    23.5900  -16.9400
            7   C8x C    21.2100  -16.9400
            8   C8x C    19.9500  -17.6400
            9   C8y C    19.9500  -19.0400
            10  O7x O    21.2100  -19.7400
            11  O2a O    26.0400  -16.9400
            12  C1a C    26.0400  -15.5400
            13  O1a O    26.0400  -19.7400
            14  O7x O    18.7434  -19.7500
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    2  10 1
            12    5  11 1
            13   11  12 1
            14    4  13 1
            15    9  14 2


entry: C01753
name: --- - Sitosterol - beta-Sitosterol
formula: C29H50O
kcf:
ATOM        30
            1   C1y C    20.9142  -18.5964
            2   C1y C    22.1229  -17.8886
            3   C1y C    19.7118  -17.9011
            4   C1x C    20.9591  -20.0243
            5   C1z C    22.1229  -16.4921
            6   C1x C    24.6041  -17.9011
            7   C1z C    18.5155  -18.6025
            8   C1x C    19.7693  -16.5108
            9   C2x C    19.7180  -20.6694
            10  C1y C    23.3379  -15.7968
            11  C1x C    20.9080  -15.8032
            12  C1a C    22.1491  -15.1768
            13  C1x C    24.5404  -16.5046
            14  C2y C    18.5155  -19.9805
            15  C1x C    17.3193  -17.9200
            16  C1a C    18.5741  -17.3136
            17  C1c C    23.3443  -14.4316
            18  C1x C    17.3193  -20.6756
            19  C1x C    16.1418  -18.6025
            20  C1b C    24.5216  -13.7552
            21  C1a C    22.1668  -13.7488
            22  C1y C    16.1418  -19.9805
            23  C1b C    25.6990  -14.4441
            24  O1a O    14.9582  -20.6569
            25  C1c C    26.8827  -13.7677
            26  C1c C    28.0601  -14.4503
            27  C1b C    25.6990  -13.0788
            28  C1a C    29.2438  -13.7739
            29  C1a C    28.0539  -15.9557
            30  C1a C    25.7054  -11.7134
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    7  16 1 #Up
            16   10  17 1
            17   14  18 1
            18   15  19 1
            19   17  20 1
            20   17  21 1 #Down
            21   18  22 1
            22   20  23 1
            23   22  24 1 #Up
            24   23  25 1
            25   25  26 1
            26   25  27 1 #Up
            27   26  28 1
            28   26  29 1
            29   27  30 1
            30    8  11 1
            31    9  14 2
            32   10  13 1
            33   19  22 1


entry: C01754
name: --- - Spiramycin
formula: C43H73N2O14R
comment: Spiramycin I (R = -H) Spiramycin II (R = -COCH3) [CPD:C12891] Spiramycin III (R = -COCH2CH3)
kcf:
ATOM        60
            1   C1y C    26.0065  -22.9878
            2   C1y C    27.1221  -23.6404
            3   O2a O    24.8954  -23.6404
            4   C1y C    26.0065  -21.7061
            5   C1y C    28.2500  -22.9878
            6   N1c N    27.1221  -24.9290
            7   C1y C    23.7855  -24.2818
            8   O2x O    27.1221  -21.0647
            9   C1a C    24.9012  -21.0647
            10  C1y C    28.2500  -21.7061
            11  O1a O    29.3668  -23.6404
            12  C1a C    28.2386  -25.5692
            13  C1a C    26.0122  -25.5692
            14  C1x C    23.7855  -25.5634
            15  O2x O    22.6575  -23.6404
            16  O2a O    30.4999  -19.0840
            17  C1z C    22.6575  -26.2161
            18  C1y C    21.5418  -24.2818
            19  C1y C    27.0598  -15.3977
            20  C1y C    21.5418  -25.5634
            21  C1a C    21.7876  -27.4466
            22  O1a O    23.5626  -27.6070
            23  C1a C    20.4366  -23.6404
            24  C1y C    27.1242  -14.0752
            25  C1y C    25.9672  -16.0676
            26  O1a O    20.4366  -26.2161
            27  C1x C    25.9034  -13.4282
            28  C1b C    28.1583  -13.4224
            29  C1y C    25.9962  -17.4588
            30  O2a O    24.9382  -15.5018
            31  C1y C    25.9034  -12.1295
            32  C4a C    29.2807  -14.0582
            33  C1x C    24.7754  -18.0542
            34  C1y C    24.7696  -11.4881
            35  C1a C    27.0133  -11.4825
            36  O4a O    30.3906  -13.4054
            37  C7x C    23.6073  -17.4072
            38  C2x C    23.6597  -12.1295
            39  O2a O    24.7696  -10.2073
            40  O7x O    22.4407  -18.0486
            41  O7x O    23.6073  -16.1188
            42  C2x C    23.6597  -13.4282
            43  C1y C    21.2900  -17.3491
            44  C2x C    22.5203  -14.0752
            45  C1x C    21.2730  -15.9867
            46  C1a C    20.2028  -18.0143
            47  C2x C    22.5499  -15.3806
            48  C1a C    24.9278  -14.2194
            49  O2a O    27.0975  -18.1338
            50  R   R    27.0987  -19.3538
            51  C1y C    23.6604   -9.5669
            52  O2x O    23.6644   -8.2912
            53  C1y C    22.5551   -7.6507
            54  C1y C    21.4459   -8.2912
            55  C1x C    21.4459   -9.5720
            56  C1x C    22.5551  -10.2124
            57  C1a C    22.5551   -6.3699
            58  N1c N    20.3367   -7.6507
            59  C1a C    20.3367   -6.3699
            60  C1a C    19.2274   -8.2912
BOND        63
            1    19  25 1
            2    20  26 1 #Up
            3    24  27 1
            4    24  28 1 #Down
            5    25  29 1
            6    25  30 1 #Down
            7    27  31 1
            8    28  32 1
            9    29  33 1
            10   31  34 1
            11   31  35 1 #Down
            12   32  36 2
            13   33  37 1
            14   34  38 1
            15   34  39 1 #Down
            16   37  40 1
            17   37  41 2
            18   38  42 2
            19   40  43 1
            20   42  44 1
            21   43  45 1
            22   43  46 1 #Down
            23   44  47 2
            24    8  10 1
            25   18  20 1
            26   45  47 1
            27   30  48 1
            28    1   2 1
            29    1   3 1 #Down
            30    1   4 1
            31    2   5 1
            32    2   6 1 #Up
            33    7   3 1 #Up
            34    4   8 1
            35    4   9 1 #Up
            36    5  10 1
            37    5  11 1 #Down
            38    6  12 1
            39   29  49 1 #Down
            40    6  13 1
            41   49  50 1
            42    7  14 1
            43    7  15 1
            44   51  39 1 #Up
            45   10  16 1 #Up
            46   14  17 1
            47   15  18 1
            48   19  16 1 #Down
            49   17  20 1
            50   51  52 1
            51   52  53 1
            52   53  54 1
            53   54  55 1
            54   55  56 1
            55   56  51 1
            56   17  21 1 #Down
            57   53  57 1 #Down
            58   17  22 1 #Up
            59   54  58 1 #Down
            60   18  23 1 #Down
            61   58  59 1
            62   19  24 1
            63   58  60 1


entry: C01755
name: --- - Thiocyanate - Thiocyanic acid
formula: CHNS
kcf:
ATOM        3
            1   C3b C    22.1200  -16.1700
            2   N3a N    20.7200  -16.1700
            3   S1a S    23.5200  -16.1700
BOND        2
            1     1   2 3
            2     1   3 1


entry: C01756
name: --- - Thiopurine
formula: C5H4N4S
comment: generic compound
kcf:
ATOM        10
            1   C8y C    22.2785  -16.2490
            2   C8y C    22.2785  -14.8470
            3   C8y C    21.0639  -16.9561
            4   N4x N    23.6202  -16.6841
            5   N5x N    21.0580  -14.1461
            6   N5x N    23.6141  -14.4059
            7   N5x N    19.8372  -16.2490
            8   S1a S    21.0639  -18.2734
            9   C8x C    24.4481  -15.5480
            10  C8x C    19.8312  -14.8470
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     5  10 2
            10    6   9 2
            11    7  10 1


entry: C01757
name: --- - Triacetate
formula: C6H8O4
kcf:
ATOM        10
            1   C2b C    21.5131  -16.2009
            2   C2c C    22.9735  -15.5078
            3   C2c C    20.1146  -15.5017
            4   C2b C    24.1554  -16.1515
            5   O1a O    22.9427  -14.1651
            6   C1a C    18.9451  -16.1700
            7   O1a O    20.1209  -14.1588
            8   C6a C    24.1741  -17.5005
            9   O6a O    25.3499  -18.1564
            10  O6a O    23.0170  -18.1873
BOND        9
            1     1   2 1
            2     1   3 2
            3     2   4 2
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     8   9 1
            9     8  10 2


entry: C01759
name: --- - Vistamycin - Ribostamycin
formula: C17H34N4O10
kcf:
ATOM        31
            1   C1y C    22.7048  -17.5566
            2   C1y C    22.7048  -18.9566
            3   C1y C    23.9200  -19.6565
            4   C1x C    25.1281  -18.9566
            5   C1y C    25.1281  -17.5566
            6   C1y C    23.9200  -16.8567
            7   O2a O    21.2128  -16.8560
            8   C1y C    19.1652  -18.6174
            9   C1y C    19.6009  -17.2867
            10  O2x O    18.4652  -16.4608
            11  C1y C    17.3297  -17.2867
            12  C1y C    17.7653  -18.6174
            13  C1b C    15.9977  -16.8560
            14  O1a O    14.9588  -17.7940
            15  O1a O    19.9866  -19.7508
            16  O1a O    16.9437  -19.7507
            17  O1a O    21.7728  -19.7270
            18  N1a N    23.9217  -21.0563
            19  N1a N    26.3410  -16.8575
            20  O2a O    23.9217  -15.4568
            21  C1y C    25.1349  -14.7584
            22  O2x O    26.3444  -15.4602
            23  C1y C    27.5576  -14.7618
            24  C1y C    27.5593  -13.3620
            25  C1y C    26.3480  -12.6605
            26  C1y C    25.1348  -13.3589
            27  C1b C    28.7690  -15.4633
            28  N1a N    28.7673  -16.8631
            29  O1a O    28.7725  -12.6636
            30  O1a O    26.3497  -11.2607
            31  N1a N    23.9227  -12.6583
BOND        33
            1     2  17 1 #Down
            2     1   2 1
            3     3  18 1 #Up
            4     2   3 1
            5     5  19 1 #Up
            6     3   4 1
            7     6  20 1 #Down
            8     4   5 1
            9    21  20 1 #Down
            10    8   9 1
            11    9  10 1
            12   10  11 1
            13   11  12 1
            14   12   8 1
            15   21  22 1
            16   22  23 1
            17   23  24 1
            18   24  25 1
            19   25  26 1
            20   26  21 1
            21    5   6 1
            22   23  27 1 #Up
            23   11  13 1 #Up
            24   27  28 1
            25    6   1 1
            26   24  29 1 #Down
            27   13  14 1
            28   25  30 1 #Up
            29    9   7 1 #Up
            30   26  31 1 #Down
            31    8  15 1 #Down
            32    1   7 1 #Up
            33   12  16 1 #Down


entry: C01760
name: --- - Vomifoliol
formula: C13H20O3
kcf:
ATOM        16
            1   C1z C    21.5256  -16.2073
            2   C1z C    20.3003  -15.5081
            3   C2y C    21.5256  -17.6186
            4   C2b C    22.7317  -15.5016
            5   O1a O    22.5854  -17.0401
            6   C1x C    19.0942  -16.2073
            7   C1a C    19.7247  -14.3708
            8   C1a C    20.9868  -14.3655
            9   C2x C    20.3003  -18.3308
            10  C1a C    22.5982  -18.3117
            11  C2b C    23.9442  -16.2010
            12  C5x C    19.0942  -17.6186
            13  C1c C    25.1503  -15.4953
            14  O5x O    17.9517  -18.3817
            15  C1a C    26.3628  -16.1945
            16  O1a O    25.1440  -14.3831
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 1 #Down
            16    9  12 1


entry: C01761
name: --- - Vomilenine
formula: C21H22N2O3
kcf:
ATOM        26
            1   C1z C     8.6641   -6.2615
            2   C2y C     9.0656   -6.8305
            3   C8y C     7.9945   -6.4723
            4   C1y C     8.6572   -4.5953
            5   C1x C     8.9513   -5.6292
            6   C1y C     9.7014   -6.6831
            7   N2x N     8.6538   -7.3926
            8   C8y C     7.9911   -7.1714
            9   C8x C     7.3884   -6.1210
            10  C1y C    10.6478   -4.5953
            11  O7a O     8.2236   -4.0410
            12  C1y C     9.6477   -5.5624
            13  N1y N    10.0492   -6.1272
            14  C1x C    10.2497   -6.9944
            15  C8x C     7.3884   -7.5227
            16  C8x C     6.7794   -6.4723
            17  C1y C    10.6444   -6.4385
            18  C1y C    11.0095   -5.9805
            19  C8x C     6.7794   -7.1714
            20  C2y C    11.5654   -6.3318
            21  O1a O    11.6500   -5.6986
            22  C2b C    12.2480   -6.4853
            23  C1a C    12.4553   -7.1583
            24  C7a C     7.6198   -3.6870
            25  O7a O     7.6244   -2.9871
            26  C1a C     7.0114   -4.0330
BOND        31
            1     1   4 1
            2     1   5 1 #Down
            3     2   6 1
            4     2   7 2
            5     3   8 2
            6     3   9 1
            7     4  10 1
            8     4  11 1 #Down
            9     5  12 1
            10    6  13 1
            11    6  14 1
            12    8  15 1
            13    9  16 2
            14   17  10 1 #Up
            15   13  18 1
            16   15  19 2
            17   17  20 1
            18   18  21 1 #Down
            19   20  22 2
            20   22  23 1
            21    7   8 1
            22   12  10 1 #Up
            23   12  13 1
            24   14  17 1
            25   16  19 1
            26   18  20 1
            27   11  24 1
            28    1   2 1
            29   24  25 2
            30    1   3 1
            31   24  26 1


entry: C01762
name: --- - Xanthosine
formula: C10H12N4O6
kcf:
ATOM        20
            1   C8y C    22.8194  -15.1863
            2   N4y N    24.0954  -15.5972
            3   C8y C    22.8194  -13.8364
            4   N4x N    21.6476  -15.8671
            5   C1y C    23.7581  -18.2537
            6   C8x C    24.8870  -14.5175
            7   N5x N    24.1016  -13.4254
            8   C8y C    21.6476  -13.1678
            9   C8y C    20.4942  -15.1863
            10  O2x O    22.6598  -17.4561
            11  C1y C    23.3531  -19.5052
            12  N4x N    20.4942  -13.8364
            13  O5x O    21.6414  -11.9765
            14  O5x O    19.3347  -15.8488
            15  C1y C    21.5923  -18.2354
            16  C1y C    22.0218  -19.5052
            17  O1a O    24.1507  -20.5789
            18  C1b C    20.3163  -17.8305
            19  O1a O    21.2427  -20.5912
            20  O1a O    19.3347  -18.7261
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     5   2 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    8  12 1
            12    8  13 2
            13    9  14 2
            14   10  15 1
            15   11  16 1
            16   11  17 1 #Down
            17   15  18 1 #Up
            18   16  19 1 #Down
            19   18  20 1
            20    6   7 2
            21    9  12 1
            22   15  16 1


entry: C01765
formula: C10H18O
name:
--- 
- (+)-Borneol
- d-Borneol
- Borneocamphor
- endo-2-Bornanol
- Sumatra camphor
- (1R,2S,4R)-(+)-Borneol

kcf:
ATOM        11
            1   C1z C    11.9546   -8.7439
            2   C1z C    12.3672   -8.1232
            3   C1y C    11.1796   -9.1565
            4   C1x C    12.8570   -8.8982
            5   C1a C    11.7197   -8.1734
            6   C1y C    12.3672   -9.4383
            7   C1a C    12.1089   -7.5796
            8   C1a C    12.8068   -7.8379
            9   C1x C    11.5922  -10.0052
            10  O1a O    10.6945   -9.6733
            11  C1x C    13.2966   -9.6966
BOND        12
            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     2   8 1
            8     3   9 1
            9     3  10 1 #Down
            10    4  11 1
            11    6   9 1
            12    6  11 1


entry: C01766
name: --- - (-)-Borneol - L-Borneol - (1S,2R,4S)-(-)-Borneol
formula: C10H18O
kcf:
ATOM        11
            1   C1z C    12.3413   -8.8939
            2   C1z C    11.9245   -8.2648
            3   C1y C    13.1246   -9.3107
            4   C1x C    11.4263   -9.0482
            5   C1a C    12.5803   -8.3151
            6   C1y C    11.9245   -9.5966
            7   C1a C    12.1828   -7.7129
            8   C1a C    11.4766   -7.9754
            9   C1x C    12.7078  -10.1719
            10  O1a O    13.5180   -9.7691
            11  C1x C    10.9826   -9.8591
BOND        12
            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     2   8 1
            8     3   9 1
            9     3  10 1 #Down
            10    4  11 1
            11    6   9 1
            12    6  11 1


entry: C01767
name: --- - (-)-Carvone - (4R)-Carvone
formula: C10H14O
kcf:
ATOM        11
            1   C1y C    -0.1310   -0.5379
            2   C1x C     0.5931   -0.1103
            3   C1x C    -0.8483   -0.1103
            4   C2c C    -0.1310   -1.3621
            5   C5x C     0.5931    0.7207
            6   C2x C    -0.8483    0.7207
            7   C1a C     0.5793   -1.7759
            8   C2a C    -0.8517   -1.7724
            9   C2y C    -0.1310    1.1345
            10  O5x O     1.3035    1.1345
            11  C1a C    -0.1310    1.9586
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    9  11 1
            11    6   9 2


entry: C01768
name: --- - (Alginate)n - (Alginate)n+1 - Alginate - Alginic acid
formula: (C12H16O13)n
kcf:
ATOM        27
            1   C1y C    17.0800  -14.4200
            2   C1y C    17.0800  -15.8200
            3   C1y C    18.2924  -16.5200
            4   C1y C    19.5049  -15.8200
            5   C1y C    19.5049  -14.4200
            6   O2x O    18.2924  -13.7200
            7   C1y C    24.7297  -15.8200
            8   C1y C    24.7297  -14.4200
            9   O2a O    22.1173  -13.4400
            10  O2x O    25.9422  -16.5200
            11  C1y C    27.1546  -15.8200
            12  C1y C    27.1546  -14.4200
            13  C1y C    25.9422  -13.7200
            14  C6a C    15.8676  -13.7200
            15  O1a O    18.2924  -17.9198
            16  O1a O    15.8676  -16.5200
            17  O1a O    25.9422  -12.3203
            18  O1a O    28.3711  -13.7177
            19  O1a O    28.3711  -16.5223
            20  O6a O    14.6721  -14.4104
            21  O6a O    15.8675  -12.3202
            22  Z   *    12.9921  -16.5296
            23  Z   *    31.7386  -16.5308
            24  O1a O    20.7360  -16.7410
            25  C6a C    23.5026  -16.5286
            26  O6a O    22.2996  -15.6241
            27  O6a O    23.5028  -17.9199
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     7   8 1
            8     8   9 1 #Up
            9     5   9 1 #Up
            10    7  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15    1  14 1 #Up
            16    3  15 1 #Up
            17    2  16 1 #Down
            18   13  17 1 #Down
            19   12  18 1 #Down
            20   11  19 1 #Down
            21   14  20 2
            22   14  21 1
            23   16  22 1
            24   19  23 1
            25    4  24 1 #Up
            26    7  25 1 #Up
            27   25  26 1
            28   25  27 2


entry: C01769
name: --- - (S)-Acetoin - (S)-2-Acetoin
formula: C4H8O2
kcf:
ATOM        6
            1   C1c C     0.2931   -0.2931
            2   C5a C    -0.2931    0.2931
            3   C1a C     0.8724    0.2966
            4   O1a O     0.2931   -1.1172
            5   C1a C    -0.8724   -0.2966
            6   O5a O    -0.2931    1.1172
BOND        5
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 2


entry: C01770
name: --- - 1,4-Lactone
formula: C4H6O2
kcf:
ATOM        6
            1   C7x C    22.6303  -16.4758
            2   C1x C    22.2031  -15.1501
            3   O7x O    21.5213  -17.2917
            4   O7x O    23.9496  -16.9028
            5   C1x C    20.7565  -15.1310
            6   C1x C    20.3868  -16.4886
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   6 1


entry: C01771
name: --- - 2-Butenoate - 2-Butenoic acid - Crotonic acid
formula: C4H6O2
kcf:
ATOM        6
            1   C2b C    22.1306  -15.0946
            2   C6a C    23.3400  -15.7959
            3   C2b C    20.9148  -15.7959
            4   O6a O    23.3400  -17.4782
            5   O6a O    24.5495  -15.0946
            6   C1a C    19.7053  -15.0946
BOND        5
            1     1   2 1
            2     1   3 2
            3     2   4 1
            4     2   5 2
            5     3   6 1


entry: C01772
name: --- - trans-2-Hydroxycinnamate - trans-2-Hydroxycinnamic acid
formula: C9H8O3
kcf:
ATOM        12
            1   C8y C    23.6600  -19.6700
            2   C8x C    23.6600  -21.0700
            3   C8x C    24.8724  -21.7700
            4   C8x C    26.0849  -21.0700
            5   C8x C    26.0849  -19.6700
            6   C8y C    24.8724  -18.9700
            7   C2b C    22.4476  -18.9700
            8   C2b C    21.2521  -19.6604
            9   C6a C    20.0647  -18.9749
            10  O6a O    18.8735  -19.6629
            11  O6a O    20.0645  -17.5702
            12  O1a O    24.8724  -17.5702
BOND        12
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    9  11 2
            12    6  12 1


entry: C01776
name: --- - Aculeacin A
formula: C51H85N7O16
kcf:
ATOM        74
            1   N1y N     0.8724   -2.0310
            2   C1y C     0.5448   -2.7724
            3   C5x C     0.4034   -1.3759
            4   C1x C     1.6655   -2.0138
            5   C5x C    -0.2172   -3.0483
            6   C1x C     1.0828   -3.3034
            7   C1y C     0.9241   -0.7552
            8   O5x O    -0.4000   -1.3724
            9   C1y C     1.8483   -2.8897
            10  N1x N    -1.1931   -2.5724
            11  O5x O    -0.3552   -3.8379
            12  N1x N     0.4621   -0.1000
            13  C1c C     1.7241   -0.7552
            14  O1a O     2.5931   -3.2069
            15  C1y C    -1.9517   -2.8448
            16  C5x C     0.9793    0.5207
            17  C1a C     2.1310   -0.0552
            18  O1a O     2.1310   -1.4517
            19  C5x C    -2.3966   -2.1690
            20  C1c C    -2.3103   -3.6172
            21  C1y C     0.5172    1.1724
            22  O5x O     1.7793    0.4862
            23  N1x N    -1.8483   -0.9793
            24  O5x O    -2.8655   -2.8172
            25  C1c C    -3.1241   -3.6103
            26  O1a O    -1.8793   -4.2414
            27  C1x C     1.0345    1.7897
            28  N1b N     1.6690    1.1828
            29  C1y C    -2.4207   -0.0586
            30  C1b C    -3.5586   -2.9310
            31  O1a O    -3.4862   -4.3276
            32  C1y C     0.7586    2.5448
            33  C5a C     2.3621    1.5931
            34  C5x C    -1.9862    0.5966
            35  C1c C    -3.1138    0.1828
            36  C8y C    -3.1966   -2.2138
            37  C1y C    -0.0414    2.6828
            38  O1a O     1.2759    3.1621
            39  C1b C     3.1966    1.3828
            40  O5a O     2.3724    2.4138
            41  N1y N    -2.4552    1.2897
            42  O5x O    -1.4034    0.5966
            43  C1a C    -3.7897   -0.2655
            44  O1a O    -3.2000    0.8483
            45  C8x C    -3.8966   -2.6138
            46  C8x C    -3.1966   -1.4034
            47  N1x N    -0.7586    2.1793
            48  O1a O    -0.3172    3.4379
            49  C1b C     3.1966    1.3828
            50  C1y C    -2.2034    2.0655
            51  C1x C    -3.2621    1.2931
            52  C8x C    -4.5966   -2.2103
            53  C8x C    -3.8966   -0.9966
            54  O2x O    -1.5448    2.5276
            55  C1b C     3.1966    1.3828
            56  C1y C    -2.8621    2.5345
            57  C1y C    -3.5103    2.0655
            58  C8y C    -4.5966   -1.4034
            59  C1b C     3.1966    1.3828
            60  O1a O    -2.8655    3.3379
            61  C1a C    -4.2724    2.3138
            62  O1a O    -5.2966   -0.9966
            63  C1b C     3.1966    1.3828
            64  C1b C     3.1966    1.3828
            65  C1b C     3.1966    1.3828
            66  C1b C     3.1966    1.3828
            67  C1b C     3.1966    1.3828
            68  C1b C     3.1966    1.3828
            69  C1b C     3.1966    1.3828
            70  C1b C     3.1966    1.3828
            71  C1b C     3.1966    1.3828
            72  C1b C     3.1966    1.3828
            73  C1b C     3.1966    1.3828
            74  C1a C     4.5448    1.8000
BOND        77
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    7  12 1
            12    7  13 1
            13    9  14 1 #Down
            14   10  15 1
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Up
            18   15  19 1
            19   15  20 1
            20   16  21 1
            21   16  22 2
            22   19  23 1
            23   19  24 2
            24   20  25 1
            25   20  26 1 #Down
            26   21  27 1 #Down
            27   21  28 1 #Up
            28   23  29 1
            29   25  30 1
            30   25  31 1 #Up
            31   27  32 1
            32   28  33 1
            33   29  34 1
            34   29  35 1
            35   30  36 1
            36   32  37 1
            37   32  38 1 #Down
            38   33  39 1
            39   33  40 2
            40   34  41 1
            41   34  42 2
            42   35  43 1
            43   35  44 1 #Up
            44   36  45 2
            45   36  46 1
            46   37  47 1
            47   37  48 1 #Down
            48   39  49 1
            49   41  50 1
            50   41  51 1
            51   45  52 1
            52   46  53 2
            53   47  54 1
            54   49  55 1
            55   50  56 1
            56   51  57 1
            57   52  58 2
            58   55  59 1
            59   56  60 1 #Down
            60   57  61 1 #Down
            61   58  62 1
            62   59  63 1
            63   63  64 1
            64   64  65 1
            65   65  66 1
            66   66  67 1
            67   67  68 1
            68   68  69 1
            69   69  70 1
            70   70  71 1
            71   71  72 1
            72   72  73 1
            73   73  74 1
            74    6   9 1
            75   50  54 1
            76   53  58 1
            77   56  57 1


entry: C01777
name: --- - Acylcholine
formula: C6H13NO2R
kcf:
ATOM        10
            1   N1d N    -1.3207    0.1379 #+
            2   C1b C    -0.1448    0.6897
            3   C1a C    -1.9517    0.5000
            4   C1a C    -1.9621   -0.3345
            5   C1a C    -1.3172   -0.8897
            6   C1b C     0.3517    0.2172
            7   O7a O     1.0517    0.4241
            8   C7a C     1.5862   -0.0793
            9   O7a O     1.4138   -0.7931
            10  R   R     2.2862    0.1276
BOND        9
            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


entry: C01779
name: --- - Albendazole
formula: C12H15N3O2S
kcf:
ATOM        18
            1   C8x C    22.2446  -14.7207
            2   C8y C    22.2446  -16.0768
            3   C8x C    23.4190  -16.7548
            4   C8y C    24.5935  -16.0768
            5   C8y C    24.5935  -14.7207
            6   C8x C    23.4190  -14.0427
            7   N5x N    26.9423  -16.0768
            8   C8y C    26.9423  -14.7207
            9   N4x N    25.7679  -14.0427
            10  S2a S    21.0702  -16.7548
            11  C1b C    19.9122  -16.0861
            12  C1b C    18.7620  -16.7501
            13  C1a C    17.6082  -16.0836
            14  N1b N    28.1023  -14.0509
            15  C7a C    29.2533  -14.7153
            16  O7a O    30.4068  -14.0494
            17  O7a O    29.2534  -16.0766
            18  C1a C    31.5591  -14.7146
BOND        19
            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 2
            9     8   9 1
            10    5   9 1
            11    2  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15    8  14 1
            16   14  15 1
            17   15  16 1
            18   15  17 2
            19   16  18 1


entry: C01780
name: --- - Aldosterone - 11beta,21-Dihydroxy-3,20-dioxo-4-pregnen-18-al
formula: C21H28O5
kcf:
ATOM        26
            1   C1z C     0.9379    0.4448
            2   C1y C     0.9379   -0.3586
            3   C1y C     1.6379    0.8483
            4   C1x C     0.2414    0.8483
            5   C4a C     0.9345    1.2483
            6   C1y C     0.2414   -0.7586
            7   C1x C     2.3310   -0.3586
            8   C1x C     2.3310    0.4448
            9   C5a C     1.6414    1.6690
            10  C1y C    -0.4586    0.4448
            11  O4a O     0.2241    1.6586
            12  C1y C    -0.4586   -0.3586
            13  C1x C     0.2379   -1.5655
            14  C1b C     2.3517    2.0759
            15  O5a O     0.9310    2.0793
            16  O1a O    -1.1552    0.8483
            17  C1z C    -1.1586   -0.7586
            18  C1x C    -0.4586   -1.9690
            19  O1a O     3.0621    1.6655
            20  C2y C    -1.1586   -1.5655
            21  C1x C    -1.8483   -0.3586
            22  C1a C    -1.1655    0.0448
            23  C2x C    -1.8483   -1.9690
            24  C1x C    -2.5483   -0.7586
            25  C5x C    -2.5483   -1.5655
            26  O5x O    -3.2448   -1.9690
BOND        29
            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 #Up
            9     4  10 1
            10    5  11 2
            11    6  12 1
            12    6  13 1
            13    9  14 1
            14    9  15 2
            15   10  16 1 #Up
            16   12  17 1
            17   13  18 1
            18   14  19 1
            19   17  20 1
            20   17  21 1
            21   17  22 1 #Up
            22   20  23 2
            23   21  24 1
            24   23  25 1
            25   25  26 2
            26    7   8 1
            27   10  12 1
            28   18  20 1
            29   24  25 1


entry: C01782
name: --- - Arene oxide
formula: C6H6O
kcf:
ATOM        7
            1   C1y C    22.6838  -16.8500
            2   C1y C    22.6838  -15.4648
            3   O2x O    23.9619  -16.2392
            4   C2x C    21.4810  -17.5489
            5   C2x C    21.4810  -14.7785
            6   C2x C    20.2974  -16.8500
            7   C2x C    20.2974  -15.4648
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     4   6 2
            6     5   7 2
            7     2   3 1
            8     6   7 1


entry: C01783
name: --- - Arylmercury
formula: C6H5Hg
kcf:
ATOM        7
            1   C8y C    22.7090  -15.4553
            2   C8x C    22.7090  -16.8609
            3   C8x C    21.4885  -14.7587
            4   Z   Hg   23.9101  -14.7587
            5   C8x C    21.4885  -17.5702
            6   C8x C    20.2874  -15.4553
            7   C8x C    20.2874  -16.8609
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: C01784
name: --- - Benzamidine
formula: C7H8N2
kcf:
ATOM        9
            1   C8y C    22.1200  -15.7863
            2   C8x C    20.9103  -16.4776
            3   C8x C    23.3362  -16.4776
            4   C2c C    22.1137  -14.3909
            5   C8x C    20.9103  -17.8859
            6   C8x C    23.3362  -17.8859
            7   N1a N    20.9038  -13.6997
            8   N2a N    23.3169  -13.6932
            9   C8x C    22.1200  -18.5963
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: C01785
name: --- - Benzenediol
formula: C6H6O2
kcf:
ATOM        8
            1   C8y C    22.7275  -16.8734
            2   C8y C    22.7275  -15.4666
            3   C8x C    21.5125  -17.5833
            4   O1a O    23.9361  -17.5640
            5   C8x C    21.5125  -14.7695
            6   O1a O    23.9298  -14.7695
            7   C8x C    20.3039  -16.8734
            8   C8x C    20.3039  -15.4666
BOND        8
            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     5   8 2
            8     7   8 1


entry: C01788
name: --- - CDP-abequose
formula: C15H25N3O14P2
kcf:
ATOM        34
            1   C1y C    28.6903  -18.1860
            2   N4y N    29.5563  -15.8955
            3   O2x O    27.5609  -17.3639
            4   C1y C    28.2763  -19.4662
            5   C8y C    28.3578  -15.1989
            6   C8x C    30.7487  -15.2240
            7   C1y C    26.4564  -18.1608
            8   C1y C    26.8894  -19.4662
            9   O1a O    29.0857  -20.5643
            10  N5x N    28.3640  -13.8371
            11  O5x O    27.1780  -15.8766
            12  C8x C    30.7487  -13.8371
            13  C1b C    25.1574  -17.7592
            14  O1a O    26.1050  -20.5769
            15  C8y C    29.5563  -13.1468
            16  O2b O    23.7892  -17.7592
            17  N1a N    29.5563  -11.9888
            18  P1b P    22.4276  -17.7592
            19  O2c O    21.0595  -17.7592
            20  O1c O    22.4276  -19.1272
            21  O3b O    22.4276  -16.3974
            22  P1b P    19.6915  -17.7592
            23  O2b O    18.3297  -17.7592
            24  O1c O    19.6789  -19.1272
            25  O3b O    19.6915  -16.3974
            26  C1y C    17.1437  -18.4433
            27  C1y C    17.1437  -19.8238
            28  O2x O    15.9513  -17.7592
            29  C1x C    15.9513  -20.5205
            30  O1a O    18.3297  -20.5015
            31  C1y C    14.7653  -18.4433
            32  C1y C    14.7653  -19.8238
            33  C1a C    13.5855  -17.7592
            34  O1a O    13.5793  -20.5015
BOND        36
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 2
            15   13  16 1
            16   15  17 1
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Down
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   29  32 1
            32   31  33 1 #Up
            33   32  34 1 #Up
            34    7   8 1
            35   12  15 1
            36   31  32 1


entry: C01789
name: --- - Campesterol
formula: C28H48O
kcf:
ATOM        29
            1   C1y C    21.9081  -17.3763
            2   C1y C    20.7730  -18.0385
            3   C1z C    21.9017  -16.0647
            4   C1x C    24.2483  -17.3827
            5   C1y C    19.6190  -17.3889
            6   C1x C    20.8178  -19.3186
            7   C1y C    23.0432  -15.3899
            8   C1x C    20.7542  -15.4089
            9   C1a C    21.9283  -14.5519
            10  C1x C    24.1972  -16.0521
            11  C1z C    18.4902  -18.0511
            12  C1x C    19.5805  -16.0773
            13  C2x C    19.6317  -20.0313
            14  C1c C    23.0368  -14.0152
            15  C2y C    18.4966  -19.3691
            16  C1x C    17.3362  -17.4015
            17  C1a C    18.5097  -16.3988
            18  C1b C    24.2224  -13.3278
            19  C1a C    21.8450  -13.3342
            20  C1x C    17.3550  -20.0439
            21  C1x C    16.1949  -18.0637
            22  C1b C    25.4080  -13.9962
            23  C1y C    16.2011  -19.3817
            24  C1c C    26.4674  -13.1575
            25  O1a O    15.0155  -20.0690
            26  C1c C    27.8232  -14.1540
            27  C1a C    27.7602  -12.2874
            28  C1a C    27.8168  -15.5792
            29  C1a C    29.1217  -13.6009
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14   11  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   14  18 1
            18   14  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   20  23 1
            23   22  24 1
            24   23  25 1 #Up
            25   24  26 1
            26   24  27 1 #Up
            27   26  28 1
            28   26  29 1
            29    7  10 1
            30    8  12 1
            31   13  15 2
            32   21  23 1


entry: C01790
name: --- - Capreomycin
formula: C19H30N12O6(R1)(R2)
comment:
Mixture of Capreomycin IA and IB Capreomycin IA (CAS 37290-35-6) (R1 = -OH, R2 = -COCH2CH2(NH2)(CH2)3NH2) Capreomycin IB (CAS 33490-33-4) (R 1= -H, R2 = -COCH2CH2(NH2)(CH2)3NH2) Capreomycin IIA (CAS 62639-89-8) (R1 = -OH, R2 = -H) Capreomycin IIB (CAS 62639-90-1) (R1 = -H, R2 = -H)

kcf:
ATOM        39
            1   C1y C    26.0965  -11.7806
            2   N1x N    27.3040  -11.0834
            3   C5x C    28.5116  -11.7806
            4   C1y C    29.7192  -11.0834
            5   N1x N    30.9267  -11.7806
            6   C5x C    32.1342  -11.0834
            7   C1y C    33.3418  -11.7806
            8   N1a N    34.5493  -11.0834
            9   C1b C    24.8889  -11.0834
            10  Z   R#   21.9138  -11.0834
            11  N1b N    23.6813  -11.7806
            12  C5x C    26.0965  -13.1748
            13  N1x N    27.2933  -13.8658
            14  C2y C    27.2935  -15.2663
            15  O5x O    24.8782  -13.8783
            16  O5x O    28.5116  -13.1749
            17  C1b C    29.7192   -9.6891
            18  O5x O    32.1342   -9.6892
            19  Z   R#   28.5029   -8.9868
            20  C1x C    33.3418  -13.1749
            21  N1x N    32.1343  -13.8721
            22  C5x C    32.1343  -15.2665
            23  C1y C    30.9368  -15.9579
            24  O5x O    33.3519  -15.9695
            25  N1x N    29.7511  -15.2732
            26  C5x C    28.5661  -15.9574
            27  O5x O    28.5843  -17.3581
            28  C1y C    30.9367  -17.6367
            29  N1x N    29.7485  -18.3228
            30  C1y C    29.7486  -19.7172
            31  N2x N    30.9562  -20.4143
            32  C2x C    32.1443  -19.7281
            33  C1x C    32.1442  -18.3338
            34  N1a N    28.5580  -20.4050
            35  C2b C    26.0998  -15.9766
            36  N1b N    24.8830  -15.2951
            37  C5a C    23.6732  -16.0152
            38  N1a N    22.4517  -15.3313
            39  O5a O    23.6920  -17.4324
BOND        40
            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 #Up
            8    10  11 1
            9     9  11 1
            10    1   9 1 #Up
            11    1  12 1
            12   12  13 1
            13   13  14 1
            14   12  15 2
            15    3  16 2
            16    4  17 1 #Up
            17    6  18 2
            18   17  19 1
            19    7  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  14 1
            27   26  27 2
            28   23  28 1
            29   28  29 1
            30   29  30 1
            31   30  31 1
            32   31  32 2
            33   32  33 1
            34   28  33 1
            35   30  34 1
            36   14  35 2
            37   35  36 1
            38   36  37 1
            39   37  38 1
            40   37  39 2


entry: C01792
name: --- - Chlordecone - Kepone
formula: C10Cl10O
kcf:
ATOM        21
            1   C1z C    20.8307  -15.1093
            2   C1z C    21.6231  -15.8082
            3   C1z C    22.3881  -15.1093
            4   C1z C    20.8307  -16.6613
            5   X   Cl   19.8070  -14.8727
            6   C1z C    23.1807  -15.8082
            7   C1z C    21.6231  -17.3548
            8   X   Cl   21.1883  -14.3388
            9   C1z C    22.3881  -16.6613
            10  C1z C    24.2538  -14.5755
            11  X   Cl   22.0358  -13.9647
            12  C5x C    19.8565  -18.0757
            13  X   Cl   19.6638  -16.9255
            14  C1z C    23.1807  -17.3548
            15  X   Cl   24.5015  -15.6376
            16  X   Cl   22.0603  -18.5861
            17  X   Cl   23.5880  -16.4963
            18  X   Cl   25.3656  -14.5811
            19  X   Cl   24.5896  -13.5738
            20  O5x O    18.9209  -18.8243
            21  X   Cl   24.2538  -17.8392
BOND        25
            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     2   8 1
            8     3   9 1
            9     3  10 1
            10    3  11 1
            11    4  12 1
            12    4  13 1
            13    6  14 1
            14    6  15 1
            15    7  16 1
            16    9  17 1
            17   10  18 1
            18   10  19 1
            19   12  20 2
            20   14  21 1
            21    4   9 1
            22    6  10 1
            23    7  12 1
            24    7  14 1
            25    9  14 1


entry: C01793
name: --- - Chlorophyll
formula: C54H69MgN4O5R
kcf:
ATOM        65
            1   C1b C    17.0331  -11.2250
            2   C1b C    17.7476  -11.6375
            3   C1b C    18.4620  -11.2250
            4   C1c C    19.1765  -11.6375
            5   C1a C    19.8910  -11.2250
            6   C1a C    19.1765  -12.4625
            7   C1b C    14.1752  -11.2250
            8   C1b C    14.8897  -11.6375
            9   C1b C    15.6042  -11.2250
            10  C1c C    16.3186  -11.6375
            11  C1a C    16.3186  -12.4625
            12  C1b C    11.3173  -11.2250
            13  C1b C    12.0318  -11.6375
            14  C1b C    12.7463  -11.2250
            15  C1c C    13.4608  -11.6375
            16  C1a C    13.4608  -12.4625
            17  C2c C    10.6029  -11.6375
            18  C8y C     9.3486   -6.1939
            19  C8y C     8.6310   -6.5250
            20  N4y N     9.3383   -5.5108
            21  C8y C     9.9447   -6.5602
            22  C8y C     7.9094   -6.2008
            23  C1y C     8.6379   -7.3474
            24  C8y C    10.1538   -5.5004
            25  Z   Mg    8.6448   -4.8422
            26  C8y C    10.4669   -6.0061
            27  C5x C     9.9447   -7.3474
            28  C1y C     7.4568   -6.5009
            29  N5x N     7.9059   -5.4066
            30  C7a C     8.9201   -8.1139
            31  C8x C    10.5546   -4.8036
            32  N4y N     7.9094   -4.1102
            33  C1a C    11.1362   -6.0199
            34  O5x O    10.5228   -7.9332
            35  C1y C     6.8289   -5.9289
            36  C1b C     7.7983   -7.1625
            37  C8y C     7.1497   -5.4066
            38  O7a O     8.3936   -8.7376
            39  O7a O     9.7288   -8.2464
            40  C8y C    10.1400   -4.1033
            41  C8y C     7.9094   -3.3018
            42  C8y C     7.1600   -4.1033
            43  C1a C     6.0768   -5.6784
            44  C1b C     7.8121   -9.9643
            45  C8x C     6.7806   -4.7512
            46  C1a C     8.9408   -9.4904
            47  C8y C    10.4669   -3.4478
            48  N5x N     9.3348   -4.1102
            49  C8y C     7.3242   -2.9964
            50  C8x C     8.6165   -2.8880
            51  C8y C     6.8013   -3.5141
            52  C7a C     8.5193  -10.3721
            53  C8y C     9.9482   -2.9328
            54  C1b C    11.2790   -3.3367
            55  C8y C     9.3348   -3.3018
            56  C2b C     7.1918   -2.1982
            57  C1a C     5.9823   -3.4249
            58  O7a O     8.5193  -11.1876
            59  O7a O     9.2444  -10.1424
            60  R   R    10.0523   -2.1247
            61  C1a C    11.7952   -3.9570
            62  C2a C     7.8224   -1.6788
            63  C1b C     9.2444  -11.6057
            64  C2b C     9.8888  -11.2332
            65  C1a C    10.6064  -12.4488
BOND        71
            1     8   9 1
            2    12  17 1
            3     4   5 1
            4     9  10 1
            5    10   1 1
            6     2   3 1
            7    10  11 1
            8     4   6 1
            9     1   2 1
            10   12  13 1
            11    3   4 1
            12   13  14 1
            13    7   8 1
            14   14  15 1
            15   15   7 1
            16   15  16 1
            17   18  19 2
            18   18  20 1
            19   18  21 1
            20   19  22 1
            21   19  23 1
            22   20  24 1
            23   20  25 1
            24   21  26 2
            25   21  27 1
            26   22  28 1
            27   22  29 2
            28   23  30 1
            29   24  31 2
            30   25  32 1
            31   26  33 1
            32   27  34 2
            33   28  35 1
            34   28  36 1 #Up
            35   29  37 1
            36   30  38 1
            37   30  39 2
            38   31  40 1
            39   32  41 1
            40   32  42 1
            41   35  43 1 #Down
            42   36  44 1
            43   37  45 2
            44   38  46 1
            45   40  47 1
            46   40  48 2
            47   41  49 2
            48   41  50 1
            49   42  51 2
            50   44  52 1
            51   47  53 2
            52   47  54 1
            53   48  55 1
            54   49  56 1
            55   51  57 1
            56   52  58 1
            57   52  59 2
            58   53  60 1
            59   54  61 1
            60   56  62 2
            61   58  63 1
            62   63  64 1
            63   64  17 2
            64   17  65 1
            65   23  27 1
            66   24  26 1
            67   35  37 1
            68   42  45 1
            69   49  51 1
            70   50  55 2
            71   53  55 1


entry: C01794
name: --- - Choloyl-CoA
formula: C45H74N7O20P3S
kcf:
ATOM        76
            1   C1y C     4.5069   -2.2448
            2   C1y C     4.0552   -1.9862
            3   C1y C     4.9931   -1.9897
            4   C1y C     4.5172   -2.8000
            5   C1z C     4.0586   -1.4448
            6   C1x C     3.1103   -1.9931
            7   C1z C     5.4621   -2.2621
            8   C1x C     4.9966   -1.4483
            9   C1x C     4.9862   -3.0793
            10  O1a O     4.0241   -3.0759
            11  C1y C     3.5862   -1.1690
            12  C1y C     4.5241   -1.1759
            13  C1a C     4.0586   -0.8793
            14  C1x C     3.1138   -1.4414
            15  C1y C     5.4586   -2.8034
            16  C1x C     5.9345   -1.9966
            17  C1a C     5.4621   -1.6965
            18  C1c C     3.5897   -0.6034
            19  O1a O     4.9207   -0.6414
            20  C1x C     5.9276   -3.0828
            21  C1x C     6.4069   -2.2690
            22  C1b C     3.1034   -0.3172
            23  C1a C     3.9862   -0.2586
            24  C1y C     6.4035   -2.8103
            25  C1b C     2.6103   -0.5966
            26  O1a O     6.8897   -3.0931
            27  C5a C     2.1241   -0.3138
            28  S2a S     1.6345   -0.5931
            29  O5a O     2.1172    0.2172
            30  C1b C     1.1483   -0.3103
            31  C1b C     0.6586   -0.5931
            32  N1b N     0.1690   -0.3103
            33  C5a C    -0.3207   -0.5931
            34  C1b C    -0.8069   -0.3103
            35  O5a O    -0.3207   -1.1586
            36  C1b C    -1.2966   -0.5931
            37  N1b N    -1.7862   -0.3138
            38  C5a C    -2.2759   -0.5931
            39  C1c C    -2.7621   -0.3138
            40  O5a O    -2.2759   -1.1586
            41  C1d C    -3.2517   -0.5931
            42  O1a O    -2.7621    0.2517
            43  C1b C    -3.7414   -0.3138
            44  C1a C    -3.2586   -1.0966
            45  C1a C    -3.2621   -0.0103
            46  O2b O    -4.2276   -0.5931
            47  P1b P    -4.8138   -0.6034
            48  O2c O    -4.8172    0.5448
            49  O1c O    -4.8241   -1.2724
            50  O3b O    -5.3828   -0.5966
            51  P1b P    -4.8172    1.7414
            52  O2b O    -3.9172    1.7517
            53  O1c O    -4.8138    2.3103
            54  O3b O    -5.3862    1.7483
            55  C1b C    -3.1448    2.1138
            56  C1y C    -2.6172    1.9483
            57  C1y C    -2.4379    1.4103
            58  O2x O    -2.1586    2.2793
            59  C1y C    -1.8621    1.4103
            60  O2b O    -2.7276    1.0069
            61  C1y C    -1.6897    1.9414
            62  O1a O    -1.5310    0.9552
            63  P1b P    -3.3276    1.0103
            64  N4y N    -1.4586    2.9207
            65  O1c O    -3.2828    1.5483
            66  O1c O    -3.8793    0.9966
            67  O3b O    -3.3310    0.4414
            68  C8y C    -2.4448    2.9207
            69  C8x C    -1.4552    3.4931
            70  C8y C    -2.4448    3.4931
            71  N5x N    -2.9379    2.6345
            72  N5x N    -1.9483    3.7793
            73  C8y C    -2.9379    3.7759
            74  C8x C    -3.4276    2.9207
            75  N5x N    -3.4276    3.4931
            76  N1a N    -2.9414    4.3379
BOND        82
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Up
            10    5  11 1
            11    5  12 1
            12    5  13 1
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16    7  17 1
            17   11  18 1
            18   12  19 1 #Up
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   18  23 1
            23   20  24 1
            24   22  25 1
            25   24  26 1 #Up
            26   25  27 1
            27   27  28 1
            28   27  29 2
            29   28  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 2
            35   34  36 1
            36   36  37 1
            37   37  38 1
            38   38  39 1
            39   38  40 2
            40   39  41 1
            41   39  42 1
            42   41  43 1
            43   41  44 1
            44   41  45 1
            45   43  46 1
            46   46  47 1
            47   47  48 1
            48   47  49 1
            49   47  50 2
            50   48  51 1
            51   51  52 1
            52   51  53 1
            53   51  54 2
            54   52  55 1
            55   56  55 1 #Up
            56   56  57 1
            57   56  58 1
            58   57  59 1
            59   57  60 1 #Down
            60   58  61 1
            61   59  62 1 #Down
            62   60  63 1
            63   61  64 1 #Up
            64   63  65 1
            65   63  66 1
            66   63  67 2
            67   64  68 1
            68   64  69 1
            69   68  70 2
            70   68  71 1
            71   69  72 2
            72   70  73 1
            73   71  74 2
            74   73  75 2
            75   73  76 1
            76    8  12 1
            77    9  15 1
            78   11  14 1
            79   21  24 1
            80   59  61 1
            81   70  72 1
            82   74  75 1


entry: C01795
name: --- - Columbamine
formula: C20H20NO4
kcf:
ATOM        25
            1   C8y C    -0.2483    0.2621
            2   C8y C    -0.9724    0.6621
            3   N5y N     0.4655    0.6793 #+
            4   C8x C    -0.2448   -0.5621
            5   C8y C    -0.9828    1.4897
            6   C8x C    -1.6862    0.2345
            7   C8x C     1.1793    0.2759
            8   C1x C     0.4517    1.5069
            9   C8y C     0.4759   -0.9690
            10  C8x C    -1.7069    1.9000
            11  C1x C    -0.2690    1.9138
            12  C8y C    -2.4103    0.6379
            13  C8y C     1.1862   -0.5517
            14  C8x C     0.4793   -1.7966
            15  C8y C    -2.4241    1.4690
            16  O1a O    -3.2000    0.3690
            17  C8y C     1.9035   -0.9621
            18  C8x C     1.2000   -2.2000
            19  O2a O    -3.2207    1.7172
            20  C8y C     1.9103   -1.7828
            21  O2a O     2.6172   -0.5379
            22  C1a C    -3.8276    1.1552
            23  O2a O     2.6310   -2.1966
            24  C1a C     3.3379   -0.9414
            25  C1a C     3.3517   -1.7759
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14   10  15 1
            15   12  16 1
            16   13  17 1
            17   14  18 2
            18   15  19 1
            19   17  20 2
            20   17  21 1
            21   19  22 1
            22   20  23 1
            23   21  24 1
            24   23  25 1
            25    8  11 1
            26    9  13 2
            27   12  15 2
            28   18  20 1


entry: C01796
name: --- - D-Erythrose
formula: C4H8O4
kcf:
ATOM        8
            1   C1y C     0.2379   -0.3138
            2   C1y C    -0.5931   -0.3138
            3   C1y C     0.4828    0.4586
            4   O1a O     0.7276   -0.9828
            5   C1x C    -0.8586    0.4724
            6   O1a O    -1.0724   -0.9862
            7   O2x O    -0.1931    0.9552
            8   O1a O     1.2690    0.7138
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Either
            8     5   7 1


entry: C01798
name: --- - D-Glucoside
formula: C6H11O6R
kcf:
ATOM        13
            1   C1y C    -0.7172    0.4759
            2   O2x O     0.0034    0.8931
            3   C1y C    -0.7172   -0.3517
            4   C1b C    -1.4345    0.8931
            5   C1y C     0.7138    0.4759
            6   C1y C     0.0034   -0.7655
            7   O1a O    -1.4345   -0.7655
            8   O1a O    -2.1517    0.4828
            9   C1y C     0.7138   -0.3517
            10  O2a O     1.4345    0.8931
            11  O1a O     0.0034   -1.5931
            12  O1a O     1.4345   -0.7655
            13  R   R     2.1517    0.4759
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
            10    6  11 1 #Up
            11    9  12 1 #Down
            12   10  13 1
            13    6   9 1


entry: C01799
name: --- - D-Norvaline - D-2-Aminovaleric acid - D-2-Aminopentanoic acid
formula: C5H11NO2
kcf:
ATOM        8
            1   C1c C    21.5228  -15.7998
            2   C1b C    22.7399  -16.5018
            3   C6a C    21.5228  -14.4023
            4   N1a N    20.3121  -16.5018
            5   C1b C    22.7399  -17.9056
            6   O6a O    22.7399  -13.7069
            7   O6a O    20.3121  -13.7069
            8   C1a C    23.9506  -18.6011
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: C01801
name: --- - Deoxyribose - 2-Deoxy-beta-D-erythro-pentose - Thyminose - 2-Deoxy-D-ribose
formula: C5H10O4
kcf:
ATOM        9
            1   C1y C    -0.3586    0.2759
            2   C1y C    -0.0931   -0.5069
            3   O2x O     0.3069    0.7586
            4   C1b C    -1.1517    0.5241
            5   C1x C     0.7448   -0.5069
            6   O1a O    -0.5759   -1.1828
            7   C1y C     0.9931    0.2621
            8   O1a O    -1.6448   -0.1414
            9   O1a O     1.7793    0.5172
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 1 #Up
            9     5   7 1


entry: C01802
name: --- - Desmosterol - 24-Dehydrocholesterol - Cholesta-5,24-dien-3beta-ol
formula: C27H44O
kcf:
ATOM        28
            1   C1y C    22.0631  -17.2589
            2   C1y C    20.9168  -17.9147
            3   C1z C    22.0566  -15.9279
            4   C1x C    24.3747  -17.3034
            5   C1y C    19.7450  -17.2716
            6   C1x C    20.9230  -19.2584
            7   C1y C    23.2094  -15.2464
            8   C1x C    20.9040  -15.2592
            9   C1a C    22.0694  -14.3675
            10  C1x C    24.3747  -15.9087
            11  C1z C    18.6051  -17.9274
            12  C1x C    19.7704  -15.7942
            13  C2x C    19.7642  -19.9334
            14  C1c C    23.2029  -13.8582
            15  C2y C    18.6114  -19.2712
            16  C1x C    17.4396  -17.2844
            17  C1a C    18.6369  -16.2908
            18  C1b C    24.4002  -13.1577
            19  C1a C    22.0756  -13.0304
            20  C1x C    17.4588  -19.9462
            21  C1x C    16.2933  -17.9466
            22  C1b C    25.6038  -13.8454
            23  C1y C    16.3060  -19.2776
            24  C2b C    26.8011  -13.1449
            25  O1a O    15.1024  -19.9717
            26  C2c C    28.0238  -13.8582
            27  C1a C    29.2209  -13.1640
            28  C1a C    28.0301  -15.4564
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    7  14 1
            14   11  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   14  18 1
            18   14  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   20  23 1
            23   22  24 1
            24   23  25 1 #Up
            25   24  26 2
            26   26  27 1
            27   26  28 1
            28    7  10 1
            29    8  12 1
            30   13  15 2
            31   21  23 1


entry: C01804
name: --- - Discadenine
formula: C14H20N6O2
kcf:
ATOM        22
            1   C8y C    -0.1966   -0.0345
            2   C8y C    -0.1966    0.7241
            3   N4y N    -0.8552   -0.4172
            4   N5x N     0.5207   -0.2655
            5   C8y C    -0.8552    1.0966
            6   N5x N     0.5241    0.9552
            7   C8x C    -1.5069   -0.0345
            8   C1b C    -0.8586   -1.1690
            9   C8x C     0.9621    0.3414
            10  N5x N    -1.5069    0.7241
            11  N1b N    -0.8586    1.8483
            12  C1b C    -0.2103   -1.5448
            13  C1b C    -0.2103    2.2241
            14  C1c C    -0.2103   -2.2966
            15  C2b C     0.4414    1.8517
            16  C6a C     0.4379   -2.6724
            17  N1a N    -0.8621   -2.6690
            18  C2c C     1.0897    2.2276
            19  O6a O     0.4310   -3.4207
            20  O6a O     1.0862   -2.2966
            21  C1a C     1.7414    1.8552
            22  C1a C     1.0862    2.9793
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    8  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   14  17 1 #Up
            17   15  18 2
            18   16  19 1
            19   16  20 2
            20   18  21 1
            21   18  22 1
            22    6   9 2
            23    7  10 2


entry: C01806
name: --- - GTP-gamma-S
formula: C10H16N5O13P3S
kcf:
ATOM        32
            1   N4y N    28.3041  -15.2510
            2   C8y C    27.0168  -14.8444
            3   C1y C    27.7928  -18.5652
            4   C8x C    29.0927  -14.1730
            5   C8y C    27.0168  -13.4892
            6   N5x N    25.8401  -15.5282
            7   O2x O    26.6902  -17.7643
            8   C1y C    27.3862  -19.8217
            9   N5x N    28.3041  -13.0765
            10  C8y C    25.8401  -12.8176
            11  C8y C    24.6821  -14.8444
            12  C1y C    25.6121  -18.5466
            13  C1y C    26.0434  -19.8217
            14  O1a O    28.1810  -20.8999
            15  N4x N    24.6821  -13.4892
            16  O5x O    25.8340  -11.5510
            17  N1a N    23.5177  -15.5096
            18  C1b C    24.3371  -18.1402
            19  O1a O    25.2734  -20.9122
            20  O2b O    23.1667  -18.7992
            21  P1b P    21.8299  -18.7992
            22  O2c O    20.4870  -18.7992
            23  O1c O    21.8606  -20.2843
            24  O3b O    21.8361  -17.4563
            25  P1b P    19.1502  -18.7992
            26  O2c O    17.8073  -18.7992
            27  O1c O    19.1895  -20.2699
            28  O3b O    19.1563  -17.4563
            29  P1a P    16.4706  -18.7992
            30  O1c O    15.1277  -18.7992
            31  O1c O    16.4706  -20.2760
            32  S0  S    16.4706  -17.4563
BOND        34
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 1
            15   10  16 2
            16   11  17 1
            17   12  18 1 #Up
            18   13  19 1 #Down
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25   25  26 1
            26   25  27 1
            27   25  28 2
            28   26  29 1
            29   29  30 1
            30   29  31 1
            31   29  32 2
            32    5   9 1
            33   11  15 1
            34   12  13 1


entry: C01812
name: --- - Haloacetate
formula: C2H3O2X
kcf:
ATOM        5
            1   C6a C     0.2862    0.0000
            2   C1b C    -0.4310    0.4172
            3   O6a O     0.2897   -0.8310
            4   O6a O     1.0035    0.4172
            5   Z   X    -1.1483    0.0000
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1


entry: C01813
name: --- - Haloalcohol
formula: CH2OXR
kcf:
ATOM        4
            1   C1c C    22.1200  -15.8200
            2   O1a O    23.3299  -15.1185
            3   Z   X    22.1200  -17.2229
            4   R   R    20.9101  -15.1185
BOND        3
            1     1   2 1
            2     1   3 1
            3     1   4 1


entry: C01814
name: --- - Haloperidol
formula: C21H23ClFNO2
kcf:
ATOM        26
            1   C1b C    19.7400  -17.5700
            2   C1b C    21.0000  -16.8700
            3   C1b C    22.2600  -17.5700
            4   N1y N    23.4500  -16.8700
            5   C1x C    23.4500  -15.4700
            6   C1x C    24.6400  -17.5700
            7   C1x C    24.6400  -14.7700
            8   C1x C    25.8300  -16.8700
            9   C1z C    25.8300  -15.4700
            10  C8y C    27.0200  -14.7700
            11  C8x C    27.0200  -13.4400
            12  C8x C    28.2800  -15.4700
            13  C8x C    28.2800  -12.7400
            14  C8x C    29.4700  -14.7700
            15  C8y C    29.4700  -13.4400
            16  X   Cl   30.6600  -12.7400
            17  C5a C    18.5500  -16.8700
            18  C8y C    17.3600  -17.5700
            19  O5a O    18.5500  -15.4000
            20  C8x C    17.3600  -18.9700
            21  C8x C    16.1000  -19.6700
            22  C8y C    14.8400  -18.9700
            23  C8x C    14.8400  -17.5700
            24  C8x C    16.1000  -16.8700
            25  X   F    13.6500  -19.6700
            26  O1a O    27.0200  -16.1700
BOND        28
            1     9  10 1
            2    10  11 1
            3    10  12 2
            4    11  13 2
            5    12  14 1
            6    13  15 1
            7    15  16 1
            8     8   9 1
            9    14  15 2
            10    1  17 1
            11    1   2 1
            12   17  18 1
            13    2   3 1
            14   17  19 2
            15    3   4 1
            16    4   5 1
            17    4   6 1
            18    5   7 1
            19    6   8 1
            20   18  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   24  18 2
            26    7   9 1
            27   22  25 1
            28    9  26 1


entry: C01816
name: --- - Heptadecane
formula: C17H36
kcf:
ATOM        17
            1   C1b C    22.1200  -15.8419
            2   C1b C    20.9106  -16.5431
            3   C1b C    23.3294  -16.5431
            4   C1b C    19.6949  -15.8419
            5   C1b C    24.5451  -15.8419
            6   C1b C    18.4856  -16.5431
            7   C1b C    25.7544  -16.5431
            8   C1b C    17.2762  -15.8419
            9   C1b C    26.9638  -15.8419
            10  C1b C    16.0605  -16.5431
            11  C1b C    28.1795  -16.5431
            12  C1b C    14.8512  -15.8419
            13  C1b C    29.3888  -15.8419
            14  C1b C    13.6355  -16.5431
            15  C1b C    30.6045  -16.5431
            16  C1a C    12.4261  -15.8419
            17  C1a C    31.8139  -15.8419
BOND        16
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1


entry: C01817
name: --- - Homocystine - 4,4'-Dithiobis(2-aminobutyric acid)
formula: C8H16N2O4S2
kcf:
ATOM        16
            1   C1b C    21.5889  -14.3879
            2   C1c C    22.6627  -13.7710
            3   C1b C    20.5152  -13.7710
            4   C6a C    23.7422  -14.3879
            5   N1a N    22.6627  -12.5259
            6   S3a S    19.4356  -14.3879
            7   O6a O    23.6950  -15.7545
            8   O6a O    24.8160  -13.7654
            9   S3a S    19.4413  -17.9463
            10  C1b C    20.5208  -18.5632
            11  C1b C    21.5947  -17.9463
            12  C1c C    22.6741  -18.5632
            13  C6a C    23.7480  -17.9463
            14  N1a N    22.6741  -19.8784
            15  O6a O    24.8218  -18.5690
            16  O6a O    23.7422  -16.8412
BOND        15
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1 #Down
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     6   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 1 #Up
            14   13  15 1
            15   13  16 2


entry: C01818
name: --- - Hyponitrite - Hyponitrous acid
formula: N2H2O2
kcf:
ATOM        4
            1   N2b N    -0.3552    0.2034
            2   N2b N     0.3552   -0.2034
            3   O1b O    -1.0724   -0.2069
            4   O1b O     1.0724    0.2069
BOND        3
            1     1   2 2
            2     1   3 1
            3     2   4 1


entry: C01819
name: --- - Indoleamine
formula: C8H8N2
kcf:
ATOM        10
            1   C8y C    21.6308  -15.6764
            2   C8y C    21.6308  -16.9915
            3   C8y C    23.9083  -15.6764
            4   C8x C    20.4949  -15.0248
            5   C8x C    20.4949  -17.6551
            6   N4x N    22.7725  -17.6551
            7   C8x C    23.9083  -16.9915
            8   N1a N    24.8288  -14.7557
            9   C8x C    19.3652  -15.6764
            10  C8x C    19.3652  -16.9915
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 2
            9     5  10 2
            10    6   7 1
            11    9  10 1


entry: C01821
name: --- - Isoorientin
formula: C21H20O11
kcf:
ATOM        32
            1   C8y C    22.6968  -14.7422
            2   C8y C    22.6968  -16.1415
            3   O2x O    23.9563  -13.9958
            4   C8x C    21.4841  -13.9958
            5   C8y C    23.9563  -16.8412
            6   C8y C    21.4841  -16.8412
            7   C8y C    25.1691  -14.6955
            8   C8y C    20.2713  -14.7422
            9   C8x C    25.1691  -16.1415
            10  O5x O    23.9563  -18.1706
            11  C8y C    20.2713  -16.1415
            12  O1a O    21.4841  -18.1939
            13  C8y C    26.3819  -13.9958
            14  O1a O    19.1051  -14.0425
            15  C8x C    26.3819  -12.6431
            16  C8x C    27.5946  -14.6955
            17  C8x C    27.5946  -11.9434
            18  C8y C    28.8075  -14.0425
            19  C8y C    28.8075  -12.6431
            20  O1a O    30.0202  -11.9434
            21  O1a O    29.9736  -14.7422
            22  C1y C    16.6329  -16.8412
            23  C1y C    16.6329  -18.2406
            24  C1y C    17.8457  -18.9403
            25  C1y C    19.0584  -18.2406
            26  C1y C    19.0584  -16.8412
            27  O2x O    17.8457  -16.1415
            28  O1a O    17.8457  -20.3397
            29  C1b C    15.4201  -16.1415
            30  O1a O    20.1313  -18.9403
            31  O1a O    15.4901  -18.9403
            32  O1a O    14.2073  -16.8412
BOND        35
            1     1   3 1
            2     1   4 1
            3     2   5 1
            4     2   6 1
            5     3   7 1
            6     4   8 2
            7     5   9 1
            8     5  10 2
            9     6  11 2
            10    6  12 1
            11    7  13 1
            12    8  14 1
            13   13  15 1
            14   13  16 2
            15   15  17 2
            16   16  18 1
            17   17  19 1
            18   19  20 1
            19    7   9 2
            20    8  11 1
            21   18  19 2
            22   18  21 1
            23    1   2 2
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   22  27 1
            30   26  11 1 #Up
            31   24  28 1 #Up
            32   22  29 1 #Up
            33   25  30 1 #Down
            34   23  31 1 #Down
            35   29  32 1


entry: C01822
name: --- - Kanamycin A
formula: C18H36N4O11
comment: Kanamycin A is usually designated as Kanamycin.
kcf:
ATOM        33
            1   O2a O    25.9700  -16.5200
            2   C1y C    27.2300  -15.8200
            3   O2x O    28.4200  -16.5200
            4   C1y C    29.6100  -15.8200
            5   C1y C    29.6100  -14.4200
            6   C1y C    28.4200  -13.7200
            7   C1y C    27.1600  -14.4200
            8   C1b C    30.8700  -16.5200
            9   N1a N    30.8700  -17.9200
            10  O1a O    25.9700  -13.7200
            11  C1y C    26.0400  -17.9200
            12  C1y C    27.2300  -18.6200
            13  C1x C    27.2300  -20.0200
            14  C1y C    26.0400  -20.7200
            15  C1y C    24.8500  -20.0200
            16  C1y C    24.7800  -18.6200
            17  N1a N    28.4200  -17.9200
            18  N1a N    26.0400  -22.1200
            19  O1a O    23.5900  -17.9900
            20  O2a O    23.6600  -20.7900
            21  C1y C    22.4000  -21.4900
            22  C1y C    22.4000  -22.8900
            23  C1y C    21.2100  -23.5900
            24  C1y C    20.0200  -22.8900
            25  C1y C    20.0200  -21.4900
            26  O2x O    21.2100  -20.7900
            27  O1a O    23.6600  -23.5900
            28  O1a O    18.7600  -23.5900
            29  C1b C    18.7600  -20.7900
            30  N1a N    21.2100  -24.9900
            31  O1a O    17.5700  -21.4900
            32  O1a O    28.3500  -12.3200
            33  O1a O    30.8000  -13.7200
BOND        35
            1    16  19 1 #Up
            2     8   9 1
            3    15  20 1 #Down
            4    11   1 1 #Down
            5    21  20 1 #Down
            6     7  10 1 #Down
            7     2   3 1
            8     3   4 1
            9     4   5 1
            10    5   6 1
            11   21  22 1
            12   22  23 1
            13   23  24 1
            14   24  25 1
            15   25  26 1
            16   26  21 1
            17    6   7 1
            18   22  27 1 #Down
            19    7   2 1
            20   24  28 1 #Down
            21   11  12 1
            22   25  29 1 #Up
            23   12  13 1
            24   23  30 1 #Up
            25   13  14 1
            26   29  31 1
            27   14  15 1
            28    6  32 1 #Up
            29   15  16 1
            30    5  33 1 #Down
            31   16  11 1
            32    2   1 1 #Down
            33   12  17 1 #Up
            34    4   8 1 #Up
            35   14  18 1 #Up


entry: C01823
name: --- - Kanamycin C
formula: C18H36N4O11
kcf:
ATOM        33
            1   O2a O    25.9567  -16.5106
            2   C1y C    27.2160  -15.8110
            3   O2x O    28.4053  -16.5106
            4   C1y C    29.5946  -15.8110
            5   C1y C    29.5946  -14.4118
            6   C1y C    28.4053  -13.7123
            7   C1y C    27.2160  -14.4118
            8   C1b C    30.8539  -16.5106
            9   O1a O    30.8539  -17.9098
            10  N1a N    25.9567  -13.7123
            11  C1y C    26.0267  -17.9098
            12  C1y C    27.2160  -18.6094
            13  C1x C    27.2160  -20.0086
            14  C1y C    26.0267  -20.7082
            15  C1y C    24.8374  -20.0086
            16  C1y C    24.8374  -18.6094
            17  N1a N    28.4053  -17.9098
            18  N1a N    26.0267  -22.1074
            19  O1a O    23.5781  -17.9798
            20  O2a O    23.6481  -20.7781
            21  C1y C    22.3888  -21.4777
            22  C1y C    22.3888  -22.8769
            23  C1y C    21.1995  -23.5765
            24  C1y C    20.0102  -22.8769
            25  C1y C    20.0102  -21.4777
            26  O2x O    21.1995  -20.7781
            27  O1a O    23.6481  -23.5765
            28  O1a O    18.7509  -23.5765
            29  C1b C    18.7509  -20.7781
            30  N1a N    21.1995  -24.9757
            31  O1a O    17.5616  -21.4777
            32  O1a O    28.3354  -12.3131
            33  O1a O    30.7839  -13.7123
BOND        35
            1    16  19 1 #Up
            2     8   9 1
            3    15  20 1 #Down
            4    11   1 1 #Down
            5    21  20 1 #Down
            6     7  10 1 #Down
            7     2   3 1
            8     3   4 1
            9     4   5 1
            10    5   6 1
            11   21  22 1
            12   22  23 1
            13   23  24 1
            14   24  25 1
            15   25  26 1
            16   26  21 1
            17    6   7 1
            18   22  27 1 #Down
            19    7   2 1
            20   24  28 1 #Down
            21   11  12 1
            22   25  29 1 #Up
            23   12  13 1
            24   23  30 1 #Up
            25   13  14 1
            26   29  31 1
            27   14  15 1
            28    6  32 1 #Up
            29   15  16 1
            30    5  33 1 #Down
            31   16  11 1
            32    2   1 1 #Down
            33   12  17 1 #Up
            34    4   8 1 #Up
            35   14  18 1 #Up


entry: C01825
name: --- - L-Galactose
formula: C6H12O6
kcf:
ATOM        12
            1   C1y C    20.9125  -13.5248
            2   C1y C    20.9125  -14.9221
            3   O2x O    22.1231  -12.8295
            4   C1b C    19.7150  -12.8295
            5   C1y C    22.1231  -15.6304
            6   O1a O    19.7150  -15.6304
            7   C1y C    23.3465  -13.5248
            8   O1a O    18.6397  -13.7308
            9   C1y C    23.3465  -14.9221
            10  O1a O    22.1231  -17.0276
            11  O1a O    24.5633  -12.8295
            12  O1a O    24.5633  -15.6304
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 #Up
            11    9  12 1 #Up
            12    7   9 1


entry: C01826
name: --- - L-Norvaline - L-2-Aminovaleric acid - L-2-Aminopentanoic acid - (S)-2-Aminopentanoic acid
formula: C5H11NO2
kcf:
ATOM        8
            1   C1c C    21.5228  -15.7998
            2   C1b C    22.7399  -16.5018
            3   C6a C    21.5228  -14.4023
            4   N1a N    20.3121  -16.5018
            5   C1b C    22.7399  -17.9056
            6   O6a O    22.7399  -13.7069
            7   O6a O    20.3121  -13.7069
            8   C1a C    23.9506  -18.6011
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1


entry: C01829
formula: C15H11I4NO4
name:
--- 
- O-(4-Hydroxy-3,5-diidophenyl)-3,5-diiodo-L-tyrosine
- L-Thyroxine
- 3,5,3'5'-Tetraiodo-L-thyronine
- Levothyroxin

kcf:
ATOM        24
            1   C8y C    27.9498  -18.6535
            2   O2a O    26.7440  -17.9486
            3   C8x C    27.9498  -20.0515
            4   C8x C    29.1672  -17.9486
            5   C8y C    25.5324  -17.2496
            6   C8y C    29.1672  -20.7505
            7   C8y C    30.3788  -18.6535
            8   C8y C    24.3266  -17.9486
            9   C8y C    25.5324  -15.8517
            10  C8y C    30.3788  -20.0515
            11  X   I    29.1672  -22.1483
            12  X   I    31.5903  -17.9486
            13  C8x C    23.1093  -17.2496
            14  X   I    24.3266  -19.3466
            15  C8x C    24.3266  -15.1468
            16  X   I    26.7498  -15.1468
            17  O1a O    31.5903  -20.7446
            18  C8y C    23.1093  -15.8517
            19  C1b C    21.8919  -15.1527
            20  C1c C    20.6802  -15.8517
            21  C6a C    19.4628  -15.1527
            22  N1a N    20.6802  -17.2496
            23  O6a O    18.2513  -15.8517
            24  O6a O    19.4628  -13.7547
BOND        25
            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 2
            8     5   9 1
            9     6  10 2
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    8  14 1
            14    9  15 2
            15    9  16 1
            16   10  17 1
            17   13  18 2
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1 #Down
            22   21  23 1
            23   21  24 2
            24    7  10 1
            25   15  18 1


entry: C01832
name: --- - Lauroyl-CoA - Lauroyl coenzyme A - Dodecanoyl-CoA
formula: C33H58N7O17P3S
kcf:
ATOM        61
            1   N4y N    -0.3655    2.1345
            2   C1y C    -0.5897    1.1966
            3   C8y C    -1.3069    2.1345
            4   C8x C    -0.3621    2.6793
            5   C1y C    -0.7517    0.6897
            6   O2x O    -1.0345    1.5172
            7   C8y C    -1.3069    2.6793
            8   N5x N    -1.7828    1.8586
            9   N5x N    -0.8345    2.9517
            10  C1y C    -1.3035    0.6897
            11  O1a O    -0.4345    0.2517
            12  C1y C    -1.4724    1.2034
            13  C8y C    -1.7828    2.9483
            14  C8x C    -2.2483    2.1345
            15  O2b O    -1.5793    0.3034
            16  C1b C    -1.9793    1.3621
            17  N5x N    -2.2483    2.6793
            18  N1a N    -1.7828    3.4897
            19  P1b P    -2.1517    0.3069
            20  O2b O    -2.7172    1.0138
            21  O1c O    -2.1103    0.8172
            22  O1c O    -2.6793    0.2931
            23  O3b O    -2.1586   -0.2379
            24  P1b P    -3.5793    1.0035
            25  O2c O    -3.5793   -0.1379
            26  O1c O    -3.5724    1.5483
            27  O3b O    -4.1207    1.0138
            28  P1b P    -3.5759   -1.2379
            29  O2b O    -3.0138   -1.2276
            30  O1c O    -3.5862   -1.8759
            31  O3b O    -4.1172   -1.2276
            32  C1b C    -2.5483   -0.9586
            33  C1d C    -2.0793   -1.2276
            34  C1c C    -1.6138   -0.9586
            35  C1a C    -2.0724   -1.6828
            36  C1a C    -2.0724   -0.6241
            37  C5a C    -1.1448   -1.2276
            38  O1a O    -1.6138   -0.4172
            39  N1b N    -0.6793   -0.9586
            40  O5a O    -1.1448   -1.7690
            41  C1b C    -0.2103   -1.2276
            42  C1b C     0.2552   -0.9586
            43  C5a C     0.7241   -1.2276
            44  N1b N     1.1897   -0.9586
            45  O5a O     0.7241   -1.7690
            46  C1b C     1.6586   -1.2276
            47  C1b C     2.1241   -0.9586
            48  S2a S     2.5897   -1.2276
            49  C5a C     3.0138   -0.9621
            50  C1b C     3.4828   -1.2310
            51  O5a O     3.0172   -0.4207
            52  C1b C     3.9483   -0.9621
            53  C1b C     4.4172   -1.2310
            54  C1b C     4.8862   -0.9621
            55  C1b C     5.3517   -1.2310
            56  C1b C     5.8207   -0.9621
            57  C1b C     6.2862   -1.2310
            58  C1b C     6.7552   -0.9621
            59  C1b C     7.2207   -1.2310
            60  C1b C     7.6897   -0.9621
            61  C1a C     8.1552   -1.2310
BOND        63
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   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    7   9 1
            62   10  12 1
            63   14  17 1


entry: C01833
name: --- - Leu-Gly-Pro
formula: C13H23N3O4
kcf:
ATOM        20
            1   N1y N    25.4072  -16.2777
            2   C1y C    25.3755  -17.6254
            3   C1x C    26.7549  -15.9599
            4   C5a C    25.4136  -14.7520
            5   C1x C    26.6531  -18.1465
            6   C6a C    24.2694  -18.3436
            7   C1x C    27.5112  -17.1295
            8   C1b C    24.3076  -13.9702
            9   O5a O    26.5069  -13.9702
            10  O6a O    23.0618  -17.6825
            11  O6a O    24.2948  -19.8374
            12  N1b N    22.7628  -14.8600
            13  C5a C    21.5679  -14.1608
            14  C1c C    20.3601  -14.8537
            15  O5a O    21.5679  -12.7816
            16  C1b C    19.1651  -14.1608
            17  N1a N    20.3601  -16.3732
            18  C1c C    17.9700  -14.8537
            19  C1a C    16.7178  -14.2816
            20  C1a C    17.9764  -16.2968
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     6  10 1
            10    6  11 2
            11    8  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 2
            15   14  16 1
            16   14  17 1 #Up
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20    5   7 1


entry: C01835
name: --- - Maltotriose - Amylotriose
formula: C18H32O16
kcf:
ATOM        34
            1   C1y C    21.5045  -16.5231
            2   C1y C    21.5045  -15.2250
            3   O2a O    19.7796  -17.1482
            4   C1y C    22.6464  -17.1782
            5   O2x O    22.6464  -14.5639
            6   C1b C    20.3746  -14.5700
            7   C1y C    17.7844  -17.9655
            8   C1y C    23.7823  -16.5231
            9   O1a O    22.6464  -18.4883
            10  C1y C    23.7823  -15.2250
            11  O1a O    19.2449  -15.2250
            12  O2x O    16.6486  -17.3105
            13  C1y C    17.7844  -19.2696
            14  O1a O    24.9121  -17.1782
            15  O2a O    25.8136  -14.1192
            16  C1y C    15.5067  -17.9655
            17  C1y C    16.6486  -19.9248
            18  O1a O    18.9143  -19.9248
            19  C1y C    27.6585  -13.1215
            20  C1y C    15.5067  -19.2696
            21  C1b C    14.3770  -17.3164
            22  O1a O    16.6486  -21.2349
            23  C1y C    27.6585  -11.8174
            24  C1y C    28.8005  -13.7706
            25  O1a O    14.3829  -19.9248
            26  O1a O    13.2410  -17.9655
            27  O2x O    28.8005  -11.1563
            28  C1b C    26.5227  -11.1624
            29  C1y C    29.9303  -13.1215
            30  O1a O    28.8005  -15.0868
            31  C1y C    29.9303  -11.8174
            32  O1a O    25.2907  -11.8655
            33  O1a O    31.0662  -13.7706
            34  O1a O    31.0662  -11.1563
BOND        36
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Down
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Down
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   19  15 1 #Down
            19   16  20 1
            20   16  21 1 #Up
            21   17  22 1 #Up
            22   19  23 1
            23   19  24 1
            24   20  25 1 #Down
            25   21  26 1
            26   23  27 1
            27   23  28 1 #Up
            28   24  29 1
            29   24  30 1 #Up
            30   27  31 1
            31   28  32 1
            32   29  33 1 #Down
            33   31  34 1
            34    8  10 1
            35   17  20 1
            36   29  31 1


entry: C01837
name: --- - Nitroethane
formula: C2H5NO2
kcf:
ATOM        5
            1   N2b N    22.7424  -16.5200 #+
            2   C1b C    21.5330  -17.2147
            3   O3a O    22.7424  -14.7741
            4   O0  O    24.0347  -17.2912 #-
            5   C1a C    20.3173  -16.5200
BOND        4
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1


entry: C01838
name: --- - Octadecanal
formula: C18H36O
kcf:
ATOM        19
            1   C1b C     0.0000   -0.1966
            2   C1b C    -0.6483    0.1759
            3   C1b C     0.6483    0.1759
            4   C1b C    -1.3000   -0.1966
            5   C1b C     1.3000   -0.1966
            6   C1b C    -1.9483    0.1759
            7   C1b C     1.9483    0.1759
            8   C1b C    -2.5966   -0.1966
            9   C1b C     2.5966   -0.1966
            10  C1b C    -3.2483    0.1759
            11  C1b C     3.2483    0.1759
            12  C1b C    -3.8966   -0.1966
            13  C1b C     3.8966   -0.1966
            14  C1b C    -4.5483    0.1759
            15  C1b C     4.5483    0.1759
            16  C1b C    -5.1966   -0.1966
            17  C4a C     5.1966   -0.1966
            18  C1a C    -5.8448    0.1759
            19  O4a O     5.8448    0.1793
BOND        18
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 2


entry: C01839
formula: C8H8O4
name:
--- 
- Orsellinate
- o-Orsellinic acid
- 2,4-Dihydroxy-6-methylbenzoic acid
- 2,4-Dihydroxy-6-methylbenzoate
- 4,6-Dihydroxy-o-toluic acid

kcf:
ATOM        12
            1   C8y C    22.1200  -15.0908
            2   C8y C    20.9095  -15.7888
            3   C8y C    23.3370  -15.7888
            4   C6a C    22.1137  -13.7009
            5   C8x C    20.9095  -17.1979
            6   C1a C    19.7053  -15.0908
            7   C8x C    23.3370  -17.1979
            8   O1a O    24.5475  -15.0908
            9   O6a O    23.3177  -12.9963
            10  O6a O    20.9030  -13.0026
            11  C8y C    22.1200  -17.9090
            12  O1a O    22.1137  -19.3752
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 2
            11   11  12 1
            12    7  11 1


entry: C01841
name: --- - Pentalenene
formula: C15H24
kcf:
ATOM        15
            1   C1z C     0.1759   -0.0966
            2   C1y C     0.8448   -0.5759
            3   C1y C     0.4345    0.6931
            4   C1x C    -0.6483   -0.0897
            5   C1y C    -0.4897   -0.5828
            6   C2y C     1.5138   -0.0931
            7   C1x C     0.5931   -1.3655
            8   C1x C    -0.2345    1.1793
            9   C2x C     1.2586    0.6931
            10  C1z C    -0.9069    0.6931
            11  C1x C    -0.2310   -1.3690
            12  C1a C    -1.2759   -0.3310
            13  C1a C     2.3000   -0.3483
            14  C1a C    -1.6241    1.1103
            15  C1a C    -1.7069    0.4828
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13   10  14 1
            14   10  15 1
            15    6   9 2
            16    7  11 1
            17    8  10 1


entry: C01842
name: --- - Pentanamide - Valeramide
formula: C5H11NO
kcf:
ATOM        7
            1   C1b C    22.7475  -15.1515
            2   C5a C    23.9574  -15.8530
            3   C1b C    21.5313  -15.8530
            4   N1a N    25.1736  -15.1515
            5   O5a O    23.9574  -17.3893
            6   C1b C    20.3214  -15.1515
            7   C1a C    19.1115  -15.8530
BOND        6
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     6   7 1


entry: C01843
name: --- - Polyproline
formula: C10H16N2O3(C5H7NO)n
kcf:
ATOM        22
            1   C1y C     0.5655    0.4517
            2   N1y N     0.2966    1.2276
            3   C5a C     0.0759   -0.2103
            4   C1x C     1.3828    0.4517
            5   C5a C    -1.0966    1.7862
            6   C1x C     0.9655    1.7138
            7   N1y N     1.2448   -1.1483
            8   O5a O    -0.8966   -0.2241
            9   C1x C     1.6276    1.2069
            10  C1y C    -1.8000    1.3724
            11  O5a O    -1.0966    2.6379
            12  C1y C     1.2759   -1.9724
            13  C1x C     2.0241   -0.8793
            14  C1x C    -2.5655    1.6931
            15  N1x N    -1.8690    0.5483
            16  C1x C     2.0655   -2.2069
            17  C6a C     0.6241   -2.4690
            18  C1x C     2.5138   -1.5517
            19  C1x C    -3.0828    1.0966
            20  C1x C    -2.6724    0.3690
            21  O6a O    -0.1379   -2.1448
            22  O6a O     0.6310   -3.2517
BOND        24
            1     1   2 1
            2     1   3 1 #Up
            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    10   5 1 #Up
            10    5  11 2
            11    7  12 1
            12    7  13 1
            13   10  14 1
            14   10  15 1
            15   12  16 1
            16   12  17 1 #Up
            17   13  18 1
            18   14  19 1
            19   15  20 1
            20   17  21 1
            21   17  22 2
            22    6   9 1
            23   16  18 1
            24   19  20 1


entry: C01844
name: --- - Pravastatin
formula: C23H36O7
kcf:
ATOM        30
            1   C1y C    23.7290  -21.7347
            2   C1y C    24.9524  -21.0175
            3   C1y C    22.5059  -21.0368
            4   C2y C    23.7290  -23.1437
            5   C1y C    26.1818  -21.7219
            6   C1b C    24.9459  -19.6214
            7   C1x C    21.3019  -21.7347
            8   O7a O    22.5696  -19.6471
            9   C2x C    22.5059  -23.8545
            10  C2x C    24.9587  -23.8482
            11  C2x C    26.1883  -23.1501
            12  C1a C    27.3858  -21.0240
            13  C1b C    26.1177  -18.8849
            14  C1y C    21.3019  -23.1437
            15  C7a C    21.3019  -18.9490
            16  C1c C    26.1371  -17.5273
            17  O1a O    20.0916  -23.8354
            18  C1c C    19.9891  -19.5510
            19  O7a O    21.2956  -17.5529
            20  C1b C    27.3411  -16.8229
            21  O1a O    24.9267  -16.8357
            22  C1b C    18.7852  -18.8529
            23  C1a C    19.9891  -20.9406
            24  C1c C    27.4046  -15.4268
            25  C1a C    17.5812  -19.5510
            26  C1b C    26.1114  -14.7352
            27  O1a O    28.5386  -14.7287
            28  C6a C    26.1177  -13.3390
            29  O6a O    27.3346  -12.6539
            30  O6a O    24.9139  -12.6411
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   13  16 1
            16   14  17 1 #Up
            17   15  18 1
            18   15  19 2
            19   16  20 1
            20   16  21 1 #Up
            21   18  22 1
            22   18  23 1 #Up
            23   20  24 1
            24   22  25 1
            25   24  26 1
            26   24  27 1 #Down
            27   26  28 1
            28   28  29 1
            29   28  30 2
            30    9  14 1
            31   10  11 2


entry: C01845
name: --- - Propan-2-ol - 2-Propanol - Isopropanol
formula: C3H8O
kcf:
ATOM        4
            1   C1c C    22.1200  -16.5200
            2   C1a C    20.9083  -17.2226
            3   C1a C    22.1200  -15.1214
            4   O1a O    23.3317  -17.2926
BOND        3
            1     1   2 1
            2     1   3 1
            3     1   4 1


entry: C01847
name: --- - Reduced FMN - FMNH2
formula: C17H23N4O9P
kcf:
ATOM        31
            1   N1y N     0.2069   -0.7379
            2   C8y C    -0.4517   -1.1241
            3   C8y C     0.8690   -1.1207
            4   C1b C     0.2034    0.0103
            5   C8y C    -0.4517   -1.8828
            6   C8x C    -1.1069   -0.7483
            7   C8y C     0.8759   -1.8862
            8   N4x N     1.5310   -0.7241
            9   C1c C    -0.6345    0.6517
            10  N1x N     0.2138   -2.2621
            11  C8x C    -1.1069   -2.2655
            12  C8y C    -1.7586   -1.1241
            13  C8y C     1.5483   -2.2655
            14  C8y C     2.2034   -1.1035
            15  C1c C    -0.6379    1.4069
            16  O1a O    -1.3862    0.6552
            17  C8y C    -1.7586   -1.8828
            18  C1a C    -2.4069   -0.7483
            19  N4x N     2.2138   -1.8793
            20  O5x O     1.5517   -3.0138
            21  O5x O     2.8483   -0.7241
            22  C1c C    -0.6379    2.1552
            23  O1a O    -1.3862    1.4069
            24  C1a C    -2.4103   -2.2552
            25  C1b C    -0.6379    2.9069
            26  O1a O    -1.3862    2.1552
            27  O2b O     0.0138    3.2793
            28  P1b P     0.7793    3.2793
            29  O1c O     1.5241    3.2793
            30  O1c O     0.7793    2.5310
            31  O3b O     0.7966    4.0310
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 1
            14    9  15 1
            15    9  16 1
            16   11  17 2
            17   12  18 1
            18   13  19 1
            19   13  20 2
            20   14  21 2
            21   15  22 1
            22   15  23 1
            23   17  24 1
            24   22  25 1
            25   22  26 1
            26   25  27 1
            27   27  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31    7  10 1
            32   12  17 1
            33   14  19 1


entry: C01848
name: --- - Rifamycin B
formula: C39H49NO14
kcf:
ATOM        54
            1   C8y C     4.9949   -8.0000
            2   C8y C     4.9913   -8.8083
            3   C8y C     5.6915   -9.2155
            4   C8x C     6.3911   -8.8144
            5   C8y C     4.2995   -9.2125
            6   C5x C     4.3004  -10.0223
            7   C8y C     3.5907   -8.8174
            8   C1y C     2.8973   -7.6070
            9   C8y C     3.5928   -8.0151
            10  C8y C     4.2948   -7.6185
            11  C1y C     2.9039   -6.8024
            12  C1y C     3.6060   -6.4059
            13  C1y C     4.3157   -5.2084
            14  C1y C     3.6142   -5.6028
            15  C1y C     5.0049   -5.6170
            16  O1a O     4.9958   -6.4164
            17  C1y C     5.7036   -5.2251
            18  C2x C     6.3891   -5.6327
            19  C2y C     7.7622   -6.4462
            20  C2x C     7.7721   -5.6499
            21  C2x C     7.0856   -5.2432
            22  C5x C     7.0657   -6.8357
            23  O5x O     6.3850   -6.4273
            24  C8y C     5.6799   -7.6028
            25  C8y C     6.3605   -8.0112
            26  N1x N     7.0513   -7.6276
            27  O5x O     4.8716  -10.5970
            28  O2a O     5.6880  -10.0239
            29  C1y C     2.1973   -8.0084
            30  C2x C     2.1953   -8.8137
            31  C2x C     1.4951   -9.2103
            32  O2x O     1.4895  -10.0133
            33  C1z C     2.8801  -10.0230
            34  O2x O     2.8857   -9.2200
            35  C1a C     2.8750  -10.8292
            36  C1b C     6.3833  -10.4250
            37  C6a C     7.0833  -10.0208
            38  O6a O     7.7833  -10.4250
            39  O6a O     7.0833   -9.2125
            40  C1a C     8.4548   -6.8591
            41  O2a O     1.4967   -7.6018
            42  C1a C     0.7975   -8.0036
            43  C1a C     2.1958   -7.2000
            44  C1a C     4.3198   -4.4001
            45  C1a C     5.7127   -4.4169
            46  C1a C     2.9000   -6.0000
            47  O7a O     2.2095   -6.3925
            48  O1a O     2.9173   -5.1858
            49  C7a C     1.5042   -5.9875
            50  C1a C     0.8068   -6.3925
            51  O7a O     1.5032   -5.1792
            52  O1a O     5.6860   -6.7945
            53  O1a O     4.2877   -6.8102
            54  C1a C     3.5875   -7.1875
BOND        57
            1    25  26 1
            2    26  22 1
            3    11   8 1
            4     6  27 2
            5    24   1 1
            6     3  28 1
            7     5   2 1
            8    30  29 1
            9     1  10 1
            10   15  13 1
            11   13  14 1
            12   14  12 1
            13    5   7 2
            14   30  31 2
            15   31  32 1
            16   33  34 1
            17   32  33 1
            18   33   6 1
            19    6   5 1
            20   33  35 1 #Down
            21   28  36 1
            22   15  16 1 #Down
            23   36  37 1
            24   18  17 1
            25   37  38 1
            26   17  15 1
            27   37  39 2
            28   34   7 1
            29   19  40 1
            30    7   9 1
            31   29  41 1 #Down
            32    8  29 1
            33   41  42 1
            34    1   2 2
            35    8  43 1 #Down
            36   14  48 1 #Down
            37   22  19 1
            38   13  44 1 #Down
            39   19  20 2
            40   17  45 1 #Up
            41   20  21 1
            42   12  46 1 #Up
            43   21  18 2
            44   11  47 1 #Up
            45    2   3 1
            46    3   4 2
            47   47  49 1
            48    4  25 1
            49   49  50 1
            50    9  10 2
            51   49  51 2
            52   12  11 1
            53   24  52 1
            54   22  23 2
            55   10  53 1
            56   24  25 2
            57    9  54 1


entry: C01849
name: --- - Rifamycin O
formula: C39H47NO14
kcf:
ATOM        54
            1   C7x C     4.5124   -8.0656
            2   O7x O     4.7650   -7.2981
            3   C1z C     4.1082   -6.8197
            4   O2x O     3.4515   -7.2981
            5   C1x C     3.7040   -8.0656
            6   C8y C     3.4115   -5.6042
            7   C8y C     3.4080   -6.4125
            8   C2x C     4.8078   -6.4186
            9   C8y C     2.7162   -6.8167
            10  C5x C     2.7170   -7.6307
            11  C8y C     2.0074   -6.4215
            12  C1y C     1.3140   -5.2112
            13  C8y C     2.0094   -5.6193
            14  C8y C     2.7115   -5.2227
            15  C1y C     1.3206   -4.4066
            16  C1y C     2.0227   -4.0100
            17  C1y C     2.7324   -2.8125
            18  C1y C     2.0309   -3.2070
            19  C1y C     3.4215   -3.2212
            20  O1a O     3.4125   -4.0205
            21  C1y C     4.1203   -2.8293
            22  C2x C     4.8058   -3.2368
            23  C2y C     6.1788   -4.0504
            24  C2x C     6.1888   -3.2541
            25  C2x C     5.5023   -2.8473
            26  C5x C     5.4823   -4.4398
            27  O5x O     4.8017   -4.0314
            28  C5x C     4.0966   -5.2069
            29  C2y C     4.7772   -5.6154
            30  N1x N     5.4680   -5.2318
            31  O5x O     3.2883   -8.2012
            32  C1y C     0.6139   -5.6126
            33  C2x C     0.6119   -6.4178
            34  C2x C    -0.0882   -6.8145
            35  O2x O    -0.0938   -7.6216
            36  C1z C     1.2967   -7.6313
            37  O2x O     1.3023   -6.8242
            38  C1a C     1.2917   -8.4375
            39  C1a C     6.8715   -4.4633
            40  O2a O    -0.0866   -5.2060
            41  C1a C    -0.7858   -5.6077
            42  C1a C     0.6125   -4.8042
            43  C1a C     2.7365   -2.0042
            44  C1a C     4.1294   -2.0210
            45  O7a O     0.6262   -3.9967
            46  O1a O     1.3339   -2.7900
            47  C7a C    -0.0792   -3.5917
            48  C1a C    -0.7765   -3.9966
            49  O7a O    -0.0801   -2.7833
            50  O5x O     4.1026   -4.3986
            51  O7x O     4.9882   -8.7211
            52  O1a O     2.7042   -4.4125
            53  C1a C     1.3167   -3.6042
            54  C1a C     2.0042   -4.7917
BOND        58
            1    24  25 1
            2    25  22 2
            3     5   1 1
            4    37  11 1
            5    11  13 1
            6    12  32 1
            7     9   7 1
            8    26  27 2
            9    28  29 1
            10   29  30 1
            11   30  26 1
            12    6  14 1
            13   10  31 2
            14   33  32 1
            15    1   2 1
            16   13  14 2
            17   16  15 1
            18   15  12 1
            19    2   3 1
            20   33  34 2
            21   34  35 1
            22   36  37 1
            23   35  36 1
            24   36  10 1
            25    6   7 2
            26   36  38 1 #Down
            27    7   3 1
            28   23  39 1
            29   19  17 1
            30   32  40 1 #Down
            31   17  18 1
            32   40  41 1
            33   18  16 1
            34   12  42 1 #Down
            35   18  46 1 #Down
            36    3   8 1
            37   17  43 1 #Down
            38    8  29 2
            39   21  44 1 #Up
            40   28   6 1
            41   15  45 1 #Up
            42   19  20 1 #Down
            43   22  21 1
            44   45  47 1
            45   21  19 1
            46   47  48 1
            47    3   4 1
            48   47  49 2
            49    4   5 1
            50   28  50 2
            51    9  11 2
            52    1  51 2
            53   10   9 1
            54   14  52 1
            55   26  23 1
            56   16  53 1 #Up
            57   23  24 2
            58   13  54 1


entry: C01850
name: --- - Rosmarinate
formula: C18H16O8
kcf:
ATOM        26
            1   C8y C    -1.4448   -1.3621
            2   C1b C    -1.9000   -0.7690
            3   C8x C    -0.7069   -1.3724
            4   C8x C    -1.8483   -1.9966
            5   C1c C    -1.6103   -0.0759
            6   C8y C    -0.3448   -2.0483
            7   C8x C    -1.5000   -2.6862
            8   O7a O    -0.8586   -0.0793
            9   C6a C    -2.1379    0.4552
            10  C8y C    -0.7379   -2.6862
            11  O1a O     0.4966   -2.0345
            12  C7a C    -0.1103   -0.0862
            13  O6a O    -1.9379    1.1793
            14  O6a O    -2.8621    0.2621
            15  O1a O    -0.3862   -3.3448
            16  C2b C     0.2690    0.5621
            17  O7a O     0.2621   -0.7379
            18  C2b C     0.9724    0.5724
            19  C8y C     1.3931    1.2103
            20  C8x C     2.1448    1.2138
            21  C8x C     1.0069    1.8621
            22  C8y C     2.5207    1.8724
            23  C8x C     1.3862    2.5207
            24  C8y C     2.1448    2.5276
            25  O1a O     3.2690    1.8690
            26  O1a O     2.5207    3.1759
BOND        27
            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 #Up
            8     5   9 1
            9     6  10 2
            10    6  11 1
            11    8  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   12  17 2
            17   16  18 2
            18   18  19 1
            19   19  20 1
            20   19  21 2
            21   20  22 2
            22   21  23 1
            23   22  24 1
            24   22  25 1
            25   24  26 1
            26    7  10 1
            27   23  24 2


entry: C01851
name: --- - Scopolamine
formula: C17H21NO4
kcf:
ATOM        22
            1   C1y C    20.9691  -18.4097
            2   C1y C    21.2838  -17.2322
            3   C1y C    22.1522  -18.1007
            4   O2x O    19.9433  -17.0049
            5   C1y C    22.4612  -16.9175
            6   N1y N    21.2314  -15.6294
            7   C1x C    24.0057  -18.1064
            8   C1x C    23.7493  -16.9233
            9   C1a C    21.2490  -14.2715
            10  C1y C    25.0199  -18.6485
            11  O7a O    26.0631  -19.5636
            12  C7a C    27.2812  -19.5578
            13  C1c C    27.8816  -18.4970
            14  O7a O    27.8640  -20.6244
            15  C8y C    29.1114  -18.4911
            16  C1b C    27.2696  -17.4420
            17  C8x C    29.7233  -19.5519
            18  C8x C    29.7118  -17.4303
            19  O1a O    27.8757  -16.3814
            20  C8x C    30.9473  -19.5462
            21  C8x C    30.9298  -17.4246
            22  C8x C    31.5477  -18.4854
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     5   8 1
            8     6   9 1
            9     7  10 1
            10   10  11 1 #Down
            11   11  12 1
            12   12  13 1
            13   12  14 2
            14   13  15 1
            15   13  16 1 #Down
            16   15  17 2
            17   15  18 1
            18   16  19 1
            19   17  20 1
            20   18  21 2
            21   20  22 2
            22    2   4 1
            23    5   6 1
            24    8  10 1
            25   21  22 1


entry: C01852
name: --- - Secologanin - (-)-Secologanin
formula: C17H24O10
kcf:
ATOM        27
            1   C1y C     0.1828    0.5172
            2   C1y C     0.1828    1.3276
            3   C1y C     0.8793    0.1069
            4   C2b C    -0.5138    0.1172
            5   C2y C     0.8793    1.7310
            6   C1b C    -0.5138    1.7310
            7   O2a O     1.4586   -0.8241
            8   O2x O     1.5828    0.5172
            9   C2a C    -1.2069    0.5241
            10  C2x C     1.5828    1.3276
            11  C7a C     0.8759    2.5310
            12  C4a C    -1.2069    1.3276
            13  C1y C     0.4310   -1.3207
            14  O7a O     1.5724    2.9345
            15  O7a O     0.1759    2.9310
            16  O4a O    -1.9000    1.7310
            17  O2x O    -0.2655   -0.9172
            18  C1y C     0.4310   -2.1207
            19  C1a C     2.2655    2.5310
            20  C1y C    -0.9621   -1.3207
            21  C1y C    -0.2655   -2.5276
            22  O1a O     1.1310   -2.5276
            23  C1y C    -0.9621   -2.1207
            24  C1b C    -1.6517   -0.9172
            25  O1a O    -0.2655   -3.3276
            26  O1a O    -1.6517   -2.5276
            27  O1a O    -2.2690   -1.4345
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1 #Up
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12   13   7 1 #Up
            13   11  14 1
            14   11  15 2
            15   12  16 2
            16   13  17 1
            17   13  18 1
            18   14  19 1
            19   17  20 1
            20   18  21 1
            21   18  22 1 #Down
            22   20  23 1
            23   20  24 1 #Up
            24   21  25 1 #Up
            25   23  26 1 #Down
            26   24  27 1
            27    8  10 1
            28   21  23 1


entry: C01853
name: --- - Stipitatate
formula: C8H6O5
kcf:
ATOM        13
            1   C2y C    22.9374  -15.5247
            2   C2x C    21.6359  -15.1994
            3   C2x C    23.5645  -16.8686
            4   C6a C    23.7413  -14.7788
            5   C2y C    20.5813  -16.1671
            6   C2y C    22.9132  -18.0357
            7   O6a O    25.1137  -15.0306
            8   O6a O    23.1979  -13.4722
            9   C5x C    20.6066  -17.4085
            10  O1a O    19.4017  -15.5216
            11  C2x C    21.6664  -18.2909
            12  O1a O    23.5384  -19.4637
            13  O5x O    19.3948  -18.2364
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10    6  11 2
            11    6  12 1
            12    9  13 2
            13    9  11 1


entry: C01854
name: --- - Streptamine
formula: C6H14N2O4
kcf:
ATOM        12
            1   C1y C    23.2189  -15.4234
            2   C1y C    23.2189  -16.7784
            3   C1y C    22.0287  -14.7356
            4   N1a N    24.4712  -14.5123
            5   C1y C    22.0287  -17.4701
            6   O1a O    24.4977  -17.4459
            7   C1y C    20.8423  -15.4234
            8   O1a O    22.0165  -13.5051
            9   C1y C    20.8423  -16.7784
            10  N1a N    22.0826  -19.0037
            11  O1a O    19.6665  -14.4694
            12  O1a O    19.7052  -17.3495
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     3   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Up
            11    9  12 1 #Down
            12    7   9 1


entry: C01855
name: --- - Taxiphyllin
formula: C14H17NO7
kcf:
ATOM        22
            1   C1y C    21.6489  -14.6170
            2   O2a O    23.4717  -13.5737
            3   O2x O    20.4828  -13.9542
            4   C1y C    21.6489  -15.9489
            5   C1c C    25.3584  -14.6307
            6   C1y C    19.3228  -14.6170
            7   C1y C    20.4828  -16.6240
            8   O1a O    22.6628  -16.6240
            9   C8y C    25.3646  -15.9625
            10  C3b C    26.2974  -13.6733
            11  C1y C    19.3228  -15.9489
            12  C1b C    18.1813  -13.9542
            13  O1a O    20.4828  -17.9558
            14  C8x C    24.2107  -16.6314
            15  C8x C    26.5368  -16.6314
            16  N3a N    27.2302  -12.7220
            17  O1a O    18.3213  -16.6240
            18  O1a O    17.1625  -14.8135
            19  C8x C    24.2107  -17.9818
            20  C8x C    26.5368  -17.9818
            21  C8y C    25.3646  -18.6629
            22  O1a O    25.3584  -19.9948
BOND        23
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     5   2 1 #Up
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Up
            12    7  13 1 #Up
            13    9  14 1
            14    9  15 2
            15   10  16 3
            16   11  17 1 #Down
            17   12  18 1
            18   14  19 2
            19   15  20 1
            20   19  21 1
            21   21  22 1
            22    7  11 1
            23   20  21 2


entry: C01857
name: --- - Thioacetate - Thioacetic acid
formula: C2H4OS
kcf:
ATOM        4
            1   C5a C    22.1200  -16.5200
            2   C1a C    20.9083  -17.2226
            3   O5a O    22.1200  -15.1214
            4   S1a S    23.3317  -17.2226
BOND        3
            1     1   2 1
            2     1   3 2
            3     1   4 1


entry: C01860
name: --- - Trichodiene
formula: C15H24
kcf:
ATOM        15
            1   C1z C    23.8474  -15.5832
            2   C1z C    21.6092  -15.5832
            3   C2y C    24.6684  -16.7185
            4   C1x C    24.6684  -14.4480
            5   C1a C    23.1290  -14.3646
            6   C1x C    20.9163  -14.3646
            7   C1x C    20.9100  -16.8084
            8   C1a C    22.3590  -16.8462
            9   C1x C    25.9896  -16.2760
            10  C2a C    24.2385  -18.1162
            11  C1x C    25.9961  -14.8970
            12  C1x C    19.4990  -14.3775
            13  C2x C    19.5118  -16.8147
            14  C2y C    18.7998  -15.5960
            15  C1a C    17.4716  -15.6088
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 #Up
            8     3   9 1
            9     3  10 2
            10    4  11 1
            11    6  12 1
            12    7  13 1
            13   12  14 1
            14   14  15 1
            15    9  11 1
            16   13  14 2


entry: C01861
name: --- - Trithionate - (O3S.S.SO3)2-
formula: S3O6
kcf:
ATOM        9
            1   S4a S     0.8276    0.0000
            2   S3a S     0.0000    0.0000
            3   O3c O     1.6483    0.0000
            4   O3c O     0.8276   -0.8276
            5   O0  O     0.8276    0.8241 #-
            6   S4a S    -0.8241   -0.0034
            7   O3c O    -1.6552    0.0103
            8   O3c O    -0.8241   -0.8241
            9   O0  O    -0.8276    0.8276 #-
BOND        8
            1     1   2 1
            2     1   3 2
            3     1   4 2
            4     1   5 1
            5     2   6 1
            6     6   7 2
            7     6   8 2
            8     6   9 1


entry: C01863
name: --- - Xanthoaphin
formula: C30H26O10
kcf:
ATOM        40
            1   C8y C     0.6552    0.3621
            2   C8y C    -0.0069    0.7414
            3   C8y C     0.6552   -0.3897
            4   C8y C     1.3172    0.7379
            5   C8y C    -0.6655    0.3586
            6   C8y C    -0.0069    1.5000
            7   C8y C     0.0034   -0.7621
            8   C1z C     1.3035   -0.7655
            9   C1y C     1.9897    0.3586
            10  C8y C     1.3138    1.5069
            11  C8y C    -0.6655   -0.3897
            12  C1z C    -1.3138    0.7414
            13  C8y C     0.6517    1.8862
            14  C5x C    -0.6655    1.8759
            15  C8y C     0.0069   -1.4690
            16  O2x O     1.9862   -0.3862
            17  C1x C     1.3000   -1.5138
            18  O1a O     1.9483   -1.1379
            19  C1y C     2.6552    0.7448
            20  C1y C     1.9724    1.9000
            21  C8y C    -1.3172   -0.7655
            22  O2x O    -1.9655    0.3690
            23  C1x C    -1.3138    1.5000
            24  O1a O    -1.8483    1.2759
            25  O1a O     0.6483    2.6379
            26  O5x O    -0.6655    2.6276
            27  C8y C    -0.6793   -1.8897
            28  C5x C     0.6172   -1.9138
            29  O2x O     2.6448    1.5207
            30  C1a C     3.3103    0.3759
            31  C1a C     1.9655    2.6483
            32  C1y C    -1.9690   -0.3793
            33  C8y C    -1.3241   -1.5069
            34  O1a O    -0.6862   -2.6379
            35  O5x O     0.6069   -2.6621
            36  C1y C    -2.6172   -0.7448
            37  C1y C    -1.9793   -1.8759
            38  O2x O    -2.6034   -1.4966
            39  C1a C    -3.2621   -0.3621
            40  C1a C    -1.9862   -2.6241
BOND        48
            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    5  12 1
            12    6  13 2
            13    6  14 1
            14    7  15 1
            15    8  16 1 #Up
            16    8  17 1
            17    8  18 1 #Down
            18    9  19 1
            19   10  20 1
            20   11  21 1
            21   12  22 1 #Up
            22   12  23 1
            23   12  24 1 #Down
            24   13  25 1
            25   14  26 2
            26   15  27 2
            27   15  28 1
            28   19  29 1
            29   19  30 1 #Down
            30   20  31 1 #Up
            31   21  32 1
            32   21  33 2
            33   27  34 1
            34   28  35 2
            35   32  36 1
            36   33  37 1
            37   36  38 1
            38   36  39 1 #Down
            39   37  40 1 #Up
            40    7  11 1
            41    9  16 1 #Up
            42   10  13 1
            43   14  23 1
            44   17  28 1
            45   20  29 1
            46   32  22 1 #Up
            47   27  33 1
            48   37  38 1


entry: C01864
name: --- - Xanthotoxin - Methoxsalen - 8-Methoxyfuranocoumarin
formula: C12H8O4
kcf:
ATOM        16
            1   C8y C    21.5182  -16.5379
            2   C8y C    22.6840  -15.8543
            3   C8y C    21.5182  -17.8808
            4   O7x O    20.3585  -15.8727
            5   C8y C    23.8560  -16.5257
            6   O2a O    22.6780  -14.5299
            7   C8x C    22.6962  -18.5522
            8   C8x C    20.3585  -18.5582
            9   C8y C    19.2050  -16.5379
            10  C8y C    23.8682  -17.8868
            11  O2x O    25.0278  -15.8360
            12  C1a C    23.8254  -13.8583
            13  C8x C    19.2050  -17.8808
            14  O7x O    18.0574  -15.8727
            15  C8x C    26.2119  -17.9386
            16  C8x C    26.2059  -16.5134
BOND        18
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    8  13 2
            13    9  14 2
            14   10  15 1
            15   11  16 1
            16    7  10 1
            17    9  13 1
            18   15  16 2


entry: C01865
name: --- - Zopolrestat
formula: C19H12F3N3O3S
kcf:
ATOM        29
            1   C8y C    20.0610  -17.7222
            2   C8y C    20.0553  -19.1263
            3   C8y C    21.2837  -17.0319
            4   C8x C    18.8560  -17.0262
            5   C8y C    21.2662  -19.8342
            6   C8x C    18.8560  -19.8283
            7   N5x N    22.4889  -17.7222
            8   C1b C    21.2720  -15.6339
            9   C8x C    17.6391  -17.7222
            10  N4y N    22.4772  -19.1263
            11  O5x O    21.2603  -21.2265
            12  C8x C    17.6391  -19.1263
            13  C6a C    22.4772  -14.9261
            14  C1b C    23.6881  -19.8342
            15  O6a O    23.6939  -15.6279
            16  O6a O    22.4829  -13.5278
            17  C8y C    24.9048  -19.1322
            18  N5x N    25.0570  -17.7399
            19  S2x S    26.1860  -19.7054
            20  C8y C    26.4200  -17.4474
            21  C8y C    27.1220  -18.6641
            22  C8x C    27.1279  -16.2305
            23  C8x C    28.5200  -18.6641
            24  C8y C    28.5260  -16.2365
            25  C8x C    29.2163  -17.4474
            26  C1d C    29.5145  -15.2420
            27  X   F    30.5045  -14.2520
            28  X   F    28.5450  -14.2752
            29  X   F    30.5277  -16.2522
BOND        32
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    8  13 1
            13   10  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   17  18 2
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 2
            24   23  25 2
            25   24  26 1
            26    7  10 1
            27    9  12 1
            28   20  21 2
            29   24  25 1
            30   26  27 1
            31   26  28 1
            32   26  29 1


entry: C01868
name: --- - (+)-Sabinone
formula: C10H14O
kcf:
ATOM        11
            1   C1z C    22.2722  -17.3334
            2   C1y C    23.4420  -15.3038
            3   C1x C    23.4420  -16.6490
            4   C1x C    21.1083  -16.6490
            5   C1c C    22.2488  -18.3569
            6   C2y C    22.2722  -14.6313
            7   C5x C    21.1083  -15.3038
            8   C1a C    21.0674  -18.9944
            9   C1a C    23.3895  -18.9887
            10  C2a C    22.2722  -13.2801
            11  O5x O    19.9327  -14.6136
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     6  10 2
            10    7  11 2
            11    2   3 1
            12    6   7 1


entry: C01869
name: --- - (-)-Sympatol
formula: C9H13NO2
kcf:
ATOM        12
            1   C8y C    20.9901  -15.1052
            2   C1c C    20.9837  -13.7082
            3   C8x C    19.7789  -15.7973
            4   C8x C    22.2078  -15.7973
            5   C1b C    22.1886  -13.0096
            6   O1a O    19.7726  -13.0159
            7   C8x C    19.7789  -17.2072
            8   C8x C    22.2078  -17.2072
            9   N1b N    23.3998  -13.7017
            10  C8y C    20.9901  -17.9250
            11  C1a C    24.6047  -12.5131
            12  O1a O    20.9837  -19.3857
BOND        12
            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    9  11 1
            11   10  12 1
            12    8  10 1


entry: C01870
name: --- - (R)-Vicianin
formula: C19H25NO10
kcf:
ATOM        30
            1   C1y C    25.4497  -17.0828
            2   O2x O    24.2529  -16.4024
            3   O2a O    26.7602  -16.3142
            4   C1y C    25.4497  -18.4499
            5   C1y C    23.0621  -17.0828
            6   C1c C    26.7538  -14.6700
            7   C1y C    24.2529  -19.1428
            8   O1a O    26.6341  -19.1428
            9   C1y C    23.0621  -18.4499
            10  C1b C    21.8905  -16.4024
            11  C8y C    25.5758  -13.9832
            12  C3b C    27.9446  -13.9832
            13  O1a O    24.2529  -20.5099
            14  O1a O    22.1312  -19.0980
            15  O2a O    19.5819  -16.3576
            16  C8x C    24.3726  -14.6826
            17  C8x C    25.5758  -12.5973
            18  N3a N    29.1288  -13.2967
            19  C1y C    18.3149  -17.1080
            20  C8x C    23.1882  -13.9832
            21  C8x C    24.3726  -11.9170
            22  C1y C    18.3149  -18.4751
            23  O2x O    17.1181  -16.4213
            24  C8x C    23.1882  -12.5973
            25  C1y C    17.1181  -19.1680
            26  O1a O    19.2656  -19.0980
            27  C1x C    15.9337  -17.1080
            28  C1y C    15.9337  -18.4751
            29  O1a O    17.1181  -20.5351
            30  O1a O    14.7431  -19.1554
BOND        32
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     6   3 1 #Down
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    6  12 1
            12    7  13 1 #Up
            13    9  14 1 #Down
            14   10  15 1
            15   11  16 1
            16   11  17 2
            17   12  18 3
            18   19  15 1 #Up
            19   16  20 2
            20   17  21 1
            21   19  22 1
            22   19  23 1
            23   20  24 1
            24   22  25 1
            25   22  26 1 #Down
            26   23  27 1
            27   25  28 1
            28   25  29 1 #Up
            29   28  30 1 #Up
            30    7   9 1
            31   21  24 2
            32   27  28 1


entry: C01871
name: --- - 1,4-Dithiane
formula: C4H8S2
kcf:
ATOM        6
            1   C1x C    20.9141  -15.4681
            2   C1x C    20.9141  -16.8719
            3   S2x S    22.1137  -14.7726
            4   S2x S    22.1137  -17.5802
            5   C1x C    23.3324  -15.4681
            6   C1x C    23.3324  -16.8719
BOND        6
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   6 1


entry: C01872
name: --- - 1-Haloalkane
formula: CH2XR
kcf:
ATOM        3
            1   C1b C    22.1200  -15.8397
            2   Z   X    23.3312  -16.5419
            3   R   R    20.9088  -16.5419
BOND        2
            1     1   2 1
            2     1   3 1


entry: C01874
name: --- - 2-Iodophenol
formula: C6H5IO
kcf:
ATOM        8
            1   C8y C    21.5332  -15.4344
            2   C8y C    22.7540  -16.1309
            3   C8x C    20.3316  -16.1309
            4   O1a O    21.5332  -14.0410
            5   C8x C    22.7540  -17.5373
            6   X   I    23.9557  -15.4279
            7   C8x C    20.3316  -17.5373
            8   C8x C    21.5332  -18.2466
BOND        8
            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   8 2


entry: C01875
name: --- - 2-Undecanone - Methyl nonyl ketone - 2-Hendecanone
formula: C11H22O
kcf:
ATOM        12
            1   C1b C    23.3521  -15.1459
            2   C1b C    22.1341  -15.8419
            3   C1b C    24.5637  -15.8419
            4   C1b C    20.9224  -15.1459
            5   C1b C    25.7751  -15.1459
            6   C1b C    19.7044  -15.8419
            7   C5a C    26.9933  -15.8419
            8   C1b C    18.4928  -15.1459
            9   C1a C    26.9933  -17.5270
            10  O5a O    28.2048  -15.1459
            11  C1b C    17.2812  -15.8419
            12  C1a C    16.0632  -15.1459
BOND        11
            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     7  10 2
            10    8  11 1
            11   11  12 1


entry: C01876
name: --- - 3-Oxosteroid
formula: C19H30O
kcf:
ATOM        20
            1   C1y C    22.2671  -16.2036
            2   C1y C    23.4822  -16.9059
            3   C1z C    21.0585  -16.9124
            4   C1x C    22.2545  -14.7924
            5   C1y C    24.7035  -16.1910
            6   C1x C    23.4249  -18.3805
            7   C1y C    21.0585  -18.3045
            8   C1x C    19.8561  -16.2225
            9   C1a C    21.0521  -15.5329
            10  C1x C    23.4758  -14.0837
            11  C1z C    24.7097  -14.7797
            12  C1x C    26.0387  -16.6213
            13  C1x C    22.2798  -19.0006
            14  C1x C    19.8561  -19.0070
            15  C1x C    18.6601  -16.9124
            16  C1x C    26.0514  -14.3494
            17  C1a C    24.7035  -13.4002
            18  C1x C    26.8677  -15.5011
            19  C5x C    18.6601  -18.3045
            20  O5x O    17.4640  -18.9879
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   11  16 1
            16   11  17 1
            17   12  18 1
            18   14  19 1
            19   19  20 2
            20    7  13 1
            21   10  11 1
            22   15  19 1
            23   16  18 1


entry: C01877
name: --- - 4-Oxoproline
formula: C5H7NO3
kcf:
ATOM        9
            1   C1y C    22.5762  -16.3845
            2   C1x C    21.2669  -15.8215
            3   N1x N    22.5762  -17.7464
            4   C6a C    23.8007  -15.6643
            5   C5x C    20.3699  -16.8559
            6   C1x C    21.1470  -18.1064
            7   O6a O    25.0380  -16.3714
            8   O6a O    23.8007  -14.2742
            9   O5x O    19.2110  -16.8952
BOND        9
            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 2
            9     5   6 1


entry: C01879
name: --- - 5-Oxoproline - Pyroglutamic acid - 5-Pyrrolidone-2-carboxylic acid - Pyroglutamate
formula: C5H7NO3
kcf:
ATOM        9
            1   C1y C    22.6844  -15.8870
            2   N1x N    21.5645  -16.5363
            3   C1x C    22.6844  -14.5886
            4   C6a C    23.8100  -16.5363
            5   C5x C    20.4508  -15.8870
            6   C1x C    20.4508  -14.5886
            7   O6a O    23.8042  -18.1788
            8   O6a O    24.9298  -15.8811
            9   O5x O    19.3251  -16.5304
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 2
            9     5   6 1


entry: C01880
formula: C6H10O2
name:
--- 
- 6-Hexanolide
- 1-Oxa-2-oxocycloheptane
- epsilon-Caprolactone
- 2-Oxepanone
- hexano-6-lactone

kcf:
ATOM        8
            1   C7x C     0.0069    0.7276
            2   C1x C    -0.7379    0.3793
            3   O7x O     0.7483    0.3621
            4   O7x O     0.0138    1.5517
            5   C1x C    -0.9310   -0.4241
            6   C1x C     0.9241   -0.4448
            7   C1x C    -0.4241   -1.0759
            8   C1x C     0.4034   -1.0793
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     6   8 1
            8     7   8 1


entry: C01881
name: --- - 7-Oxosteroid
formula: C19H30O
kcf:
ATOM        20
            1   C1y C    16.3482  -14.0621
            2   C1y C    17.0643  -14.4747
            3   C1z C    15.6353  -14.4816
            4   C1x C    16.3413  -13.2306
            5   C1y C    17.7841  -14.0552
            6   C5x C    17.0712  -15.3448
            7   C1y C    15.6353  -15.2992
            8   C1x C    14.9260  -14.0766
            9   C1a C    15.6319  -13.6674
            10  C1x C    17.0609  -12.8152
            11  C1z C    17.7875  -13.2237
            12  C1x C    18.5699  -14.3105
            13  C1x C    16.3516  -15.7112
            14  O5x O    17.7626  -15.7637
            15  C1x C    14.9260  -15.7189
            16  C1x C    14.2201  -14.4816
            17  C1x C    18.5768  -12.9725
            18  C1a C    17.7841  -12.4095
            19  C1x C    19.0592  -13.6501
            20  C1x C    14.2201  -15.2992
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 2
            14    7  15 1
            15    8  16 1
            16   11  17 1
            17   11  18 1
            18   12  19 1
            19   15  20 1
            20    7  13 1
            21   10  11 1
            22   16  20 1
            23   17  19 1


entry: C01882
name: --- - ADP-D-ribose
formula: C15H23N5O14P2
kcf:
ATOM        36
            1   N4y N    29.9117  -15.7632
            2   C8y C    28.6126  -15.3408
            3   C1y C    29.0414  -18.0650
            4   C8x C    30.7125  -14.6536
            5   C8y C    28.6126  -13.9662
            6   N5x N    27.4082  -16.0282
            7   O2x O    27.9063  -17.2452
            8   C1y C    28.6252  -19.3514
            9   N5x N    29.9179  -13.5562
            10  C8y C    27.4208  -13.2661
            11  C8x C    26.2479  -15.2777
            12  C1y C    26.7965  -18.0398
            13  C1y C    27.2317  -19.3514
            14  O1a O    29.4388  -20.4550
            15  N5x N    26.2164  -13.9535
            16  N1a N    27.4334  -11.8915
            17  C1b C    25.4912  -17.6362
            18  O1a O    26.4498  -20.4676
            19  O2b O    24.1229  -17.6362
            20  P1b P    22.7481  -17.6362
            21  O2c O    21.3798  -17.6362
            22  O1c O    22.7481  -19.0109
            23  O3b O    22.7481  -16.2678
            24  P1b P    20.0050  -17.6362
            25  O2b O    18.6304  -17.6424
            26  O1c O    20.0050  -19.0109
            27  O3b O    20.0050  -16.2678
            28  C1y C    17.3124  -18.0650
            29  O2x O    16.1837  -17.2388
            30  C1y C    16.9152  -19.3514
            31  C1y C    15.0927  -18.0398
            32  C1y C    15.5215  -19.3514
            33  O1a O    17.7160  -20.4550
            34  C1b C    13.7874  -17.6236
            35  O1a O    14.7334  -20.4676
            36  O1a O    13.4973  -16.2804
BOND        39
            1     1   2 1
            2     3   1 1 #Down
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   28  25 1 #Down
            28   28  29 1
            29   28  30 1
            30   29  31 1
            31   30  32 1
            32   30  33 1 #Down
            33   31  34 1 #Up
            34   32  35 1 #Down
            35   34  36 1
            36    5   9 1
            37   11  15 1
            38   12  13 1
            39   31  32 1


entry: C01883
name: --- - Acetic ester - Acetyl ester
formula: C2H3O2R
kcf:
ATOM        5
            1   C7a C    21.4977  -16.5200
            2   O7a O    22.7068  -17.2210
            3   C1a C    20.2823  -17.2210
            4   O7a O    21.4977  -15.1881
            5   R   R    23.9156  -16.5200
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1


entry: C01884
name: --- - Acyldolichol
formula: C11H19O2R(C5H8)n
kcf:
ATOM        19
            1   C2c C    -1.3241    0.0276
            2   C2b C    -0.6103   -0.3828
            3   C1b C    -2.0379   -0.3862
            4   C1a C    -1.3276    0.8552
            5   C1b C     0.2069    0.0310
            6   C1b C    -2.8069    0.0241
            7   C1b C     1.0276   -0.3759
            8   C2b C    -3.5207   -0.3793
            9   C1c C     1.7414    0.0379
            10  C2c C    -4.2345    0.0310
            11  C1b C     2.4517   -0.3724
            12  C1a C     1.7379    0.8621
            13  C1a C    -4.9448   -0.3793
            14  C1a C    -4.2345    0.8517
            15  C1b C     3.1621    0.0414
            16  O7a O     3.8759   -0.3690
            17  C7a C     4.5897    0.0448
            18  O7a O     4.5862    0.8690
            19  R   R     5.3000   -0.3655
BOND        18
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 2
            10    9  11 1
            11    9  12 1
            12   10  13 1
            13   10  14 1
            14   11  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 2
            18   17  19 1


entry: C01885
name: --- - 1-Acylglycerol - Glyceride - Monoglyceride - Monoacylglycerol - 1-Monoacylglycerol
formula: C4H7O4R
kcf:
ATOM        9
            1   C1c C    -0.7310   -0.3655
            2   C1b C    -0.7345    0.4586
            3   C1b C    -0.7345   -1.1931
            4   O1a O    -1.5552   -0.3621
            5   O7a O     0.0897    0.4586
            6   O1a O     0.0897   -1.1931
            7   C7a C     0.9172    0.4586
            8   O7a O     0.9103    1.2828
            9   R   R     1.7414    0.4586
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: C01886
name: --- - Alkylmercury
formula: HgR
kcf:
ATOM        2
            1   Z   Hg   22.9037  -15.7548
            2   R   R    21.4763  -16.4452
BOND        1
            1     1   2 1


entry: C01887
name: --- - Alkylnitrile
formula: CNR
kcf:
ATOM        3
            1   C3b C    22.3070  -16.1199
            2   N3a N    23.4211  -15.6408
            3   R   R    20.8476  -16.7438
BOND        2
            1     1   2 3
            2     1   3 1


entry: C01888
name: --- - Aminoacetone - 1-Amino-2-propanone
formula: C3H7NO
kcf:
ATOM        5
            1   C5a C    21.4977  -16.5200
            2   C1b C    22.7068  -17.2210
            3   C1a C    20.2823  -17.2210
            4   O5a O    21.4977  -15.1181
            5   N1a N    23.9156  -16.5200
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1


entry: C01889
name: --- - Arabinoxylan
formula: (C5H7O5R)n
kcf:
ATOM        13
            1   C1y C    -0.3897   -0.4310
            2   C1y C    -0.8103    0.2828
            3   C1y C     0.4276   -0.4276
            4   O2a O    -0.7966   -1.1448
            5   C1x C    -0.4000    1.0035
            6   O1a O    -1.6310    0.2793
            7   C1y C     0.8414    0.2931
            8   O1a O     0.8414   -1.1345
            9   R   R    -0.3103   -1.8414
            10  O2x O     0.4310    1.0103
            11  Z   *    -2.8034    0.2828
            12  O1a O     1.6655    0.2897
            13  Z   *     2.8690    0.2931
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1 #Down
            12   12  13 1
            13    7  10 1


entry: C01890
name: --- - Arylalkylamine - Aralkylamine
formula: NH2R
comment: R=arylalkyl group
kcf:
ATOM        2
            1   R   R    11.4042   -9.5167
            2   N1a N    12.1186   -9.1042
BOND        1
            1     1   2 1


entry: C01891
name: --- - Aryl alcohol
formula: C6HOR5
kcf:
ATOM        12
            1   C8y C     4.4292   -3.9583
            2   C8y C     4.4292   -4.7875
            3   C8y C     5.1495   -5.2042
            4   C8y C     5.8657   -4.7875
            5   C8y C     5.8657   -3.9583
            6   C8y C     5.1495   -3.5458
            7   O1a O     5.1417   -2.7167
            8   R   R     6.5846   -3.5464
            9   R   R     6.5846   -5.2036
            10  R   R     5.1506   -6.0333
            11  R   R     3.7107   -5.2045
            12  R   R     3.7107   -3.5455
BOND        12
            1     6   1 1
            2     6   7 1
            3     1   2 2
            4     5   8 1
            5     2   3 1
            6     4   9 1
            7     3   4 2
            8     3  10 1
            9     4   5 1
            10    2  11 1
            11    5   6 2
            12    1  12 1


entry: C01892
name: --- - Asparagusate
formula: C4H6O2S2
kcf:
ATOM        8
            1   C1y C    22.2979  -16.3479
            2   C6a C    21.3458  -15.3251
            3   C1x C    23.6873  -16.1742
            4   C1x C    22.0276  -17.7115
            5   O6a O    21.7640  -13.9871
            6   O6a O    19.9885  -15.6402
            7   S3x S    24.2790  -17.4543
            8   S3x S    23.2435  -18.4062
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     7   8 1


entry: C01893
name: --- - Biotin amide
formula: C10H17N3O2S
kcf:
ATOM        16
            1   C1y C    19.5738  -16.8848
            2   C1y C    18.1653  -16.8912
            3   C1y C    20.0113  -18.2227
            4   N1x N    19.9984  -15.5468
            5   N1x N    17.7342  -15.5597
            6   C1x C    17.7471  -18.2356
            7   S2x S    18.8792  -19.0395
            8   C1b C    21.4137  -18.2290
            9   C5x C    18.8534  -14.7363
            10  C1b C    22.6293  -18.9239
            11  O5x O    18.8406  -13.6141
            12  C1b C    23.8386  -18.2163
            13  C1b C    25.0543  -18.9110
            14  C5a C    26.2571  -18.2035
            15  N1a N    26.2442  -16.8076
            16  O5a O    27.4727  -18.8981
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     8  10 1
            10    9  11 2
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 2
            16    5   9 1
            17    6   7 1


entry: C01894
name: --- - Biotinyl-CoA
formula: C31H50N9O18P3S2
kcf:
ATOM        63
            1   N4y N    -0.5414    2.4103
            2   C1y C    -0.8069    1.3103
            3   C8y C    -1.6483    2.4103
            4   C8x C    -0.5414    3.0483
            5   O2x O    -1.3276    1.6897
            6   C1y C    -0.9966    0.7172
            7   C8y C    -1.6483    3.0483
            8   N5x N    -2.2034    2.0862
            9   N5x N    -1.0966    3.3724
            10  C1y C    -1.8448    1.3207
            11  C1y C    -1.6414    0.7172
            12  O1a O    -0.6241    0.2034
            13  C8y C    -2.2034    3.3655
            14  C8x C    -2.7517    2.4103
            15  C1b C    -2.4379    1.5069
            16  O2b O    -1.9655    0.2621
            17  N5x N    -2.7517    3.0483
            18  N1a N    -2.2069    4.0000
            19  O2b O    -3.3000    1.0966
            20  P1b P    -2.6414    0.2655
            21  P1b P    -4.3103    1.0862
            22  O1c O    -2.5931    0.8690
            23  O1c O    -3.2586    0.2517
            24  O3b O    -2.6448   -0.3690
            25  O2c O    -4.3138   -0.2552
            26  O1c O    -4.3069    1.7241
            27  O3b O    -4.9483    1.0966
            28  P1b P    -4.3069   -1.5448
            29  O2b O    -3.6483   -1.5310
            30  O1c O    -4.3207   -2.2931
            31  O3b O    -4.9448   -1.5345
            32  C1b C    -3.1034   -1.2172
            33  C1d C    -2.5552   -1.5310
            34  C1c C    -2.0069   -1.2172
            35  C1a C    -2.5448   -2.0931
            36  C1a C    -2.5448   -0.9034
            37  C5a C    -1.4586   -1.5310
            38  O1a O    -2.0069   -0.5828
            39  N1b N    -0.9103   -1.2172
            40  O5a O    -1.4586   -2.1655
            41  C1b C    -0.3621   -1.5310
            42  C1b C     0.1862   -1.2172
            43  C5a C     0.7345   -1.5310
            44  N1b N     1.2793   -1.2138
            45  O5a O     0.7345   -2.1655
            46  C1b C     1.8276   -1.5310
            47  C1b C     2.3759   -1.2138
            48  S2a S     2.9241   -1.5310
            49  C5a C     3.4724   -1.2172
            50  C1b C     4.0207   -1.5345
            51  O5a O     3.4828   -0.6759
            52  C1b C     4.5690   -1.2207
            53  C1b C     5.1138   -1.5414
            54  C1b C     5.6655   -1.2276
            55  C1y C     6.2966   -1.2241
            56  C1y C     6.4965   -0.6207
            57  S2x S     6.8138   -1.5966
            58  C1y C     7.1345   -0.6241
            59  N1x N     6.3035   -0.0138
            60  C1x C     7.3207   -1.2276
            61  N1x N     7.3276   -0.0207
            62  C5x C     6.8241    0.3517
            63  O5x O     6.8276    0.9862
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 1
            52   52  53 1
            53   53  54 1
            54   55  54 1 #Down
            55   55  56 1
            56   55  57 1
            57   56  58 1
            58   56  59 1
            59   57  60 1
            60   58  61 1
            61   59  62 1
            62   62  63 2
            63    7   9 1
            64   10  11 1
            65   14  17 1
            66   58  60 1
            67   61  62 1


entry: C01895
name: --- - Bleomycin B2
formula: C55H84N20O21S2
comment: Comonent of Bleomycin B [CPD:C15775]
kcf:
ATOM        98
            1   C1c C    34.3970  -21.1106
            2   C5a C    35.5856  -20.4114
            3   N1b N    36.7740  -21.1106
            4   C1c C    34.3970  -22.5087
            5   O1a O    33.2085  -23.2079
            6   C1a C    35.5856  -23.2079
            7   O5a O    35.5856  -19.0132
            8   C1b C    37.9625  -20.4114
            9   C1c C    26.1476  -23.7672
            10  C5a C    27.3360  -23.0681
            11  N1b N    28.4545  -23.7672
            12  O5a O    27.3360  -21.6699
            13  C1c C    29.6430  -23.0681
            14  C1c C    29.6430  -21.1106
            15  C1c C    30.8317  -20.4114
            16  O1a O    28.4545  -20.4114
            17  C5a C    32.0201  -21.1106
            18  N1b N    33.2085  -20.4114
            19  O5a O    32.0201  -22.5087
            20  C1a C    30.8317  -19.0132
            21  C1a C    30.8317  -23.7672
            22  N5x N    21.3237  -19.5725
            23  C8y C    21.3237  -20.9708
            24  C8y C    22.5122  -21.6699
            25  C8y C    23.7707  -20.9708
            26  N5x N    23.7707  -19.5725
            27  C8y C    22.5122  -18.8734
            28  C1c C    22.5122  -17.4752
            29  N1a N    20.1352  -21.6699
            30  C5a C    24.9591  -21.6699
            31  N1b N    23.7007  -16.7759
            32  C1b C    24.8891  -17.4752
            33  C1c C    26.0776  -16.7759
            34  C5a C    27.2661  -17.4752
            35  N1a N    26.0776  -15.3778
            36  N1a N    28.4545  -16.7759
            37  O5a O    27.2661  -18.8734
            38  O5a O    26.1476  -20.9708
            39  N1b N    24.9591  -23.0681
            40  C1a C    22.5122  -23.0681
            41  C1b C    21.3237  -16.7759
            42  C5a C    20.1352  -17.4752
            43  N1a N    18.9467  -16.7759
            44  O5a O    20.1352  -18.8734
            45  C1b C    39.1509  -21.1106
            46  C8y C    39.1509  -22.5087
            47  S2x S    38.0325  -23.3477
            48  C8x C    38.4519  -24.6760
            49  C8y C    39.9200  -24.6760
            50  N5x N    40.3396  -23.3477
            51  C1c C    26.1476  -25.1654
            52  O2a O    24.9591  -25.8645
            53  C1y C    23.7007  -25.2354
            54  O2x O    22.5122  -24.5361
            55  C1y C    21.2539  -25.2354
            56  C1y C    21.2539  -26.6336
            57  C1y C    22.5122  -27.3326
            58  C1y C    23.7007  -26.6336
            59  C1b C    20.0653  -24.5361
            60  O1a O    18.8769  -25.2354
            61  O1a O    20.0653  -27.3326
            62  O1a O    22.5122  -28.6609
            63  O2a O    24.8891  -27.3326
            64  C1y C    24.8891  -28.6609
            65  O2x O    23.7007  -29.3601
            66  C1y C    23.7007  -30.7584
            67  C1y C    24.8891  -31.4573
            68  C1y C    26.1476  -30.7584
            69  C1y C    26.1476  -29.3601
            70  C1b C    22.5122  -31.4573
            71  O1a O    24.8891  -32.8555
            72  O7a O    27.5457  -31.4573
            73  O1a O    27.3360  -28.6609
            74  C8y C    27.3360  -25.8645
            75  N5x N    27.3360  -27.2626
            76  C8x C    28.5945  -27.6821
            77  N4x N    29.4334  -26.5636
            78  C8x C    28.5945  -25.4451
            79  S2x S    39.7947  -27.0178
            80  C8y C    40.6192  -25.8868
            81  C8x C    40.6164  -28.1491
            82  C8y C    41.9464  -27.7172
            83  N5x N    41.9466  -26.3191
            84  C5a C    43.1570  -28.4168
            85  N1b N    44.3681  -27.7177
            86  O5a O    43.1572  -29.8492
            87  C7a C    28.9720  -30.7682
            88  N1a N    30.1521  -31.4623
            89  O7a O    28.9839  -29.3607
            90  O1a O    21.2957  -30.7682
            91  C1b C    44.3684  -26.3200
            92  C1b C    45.5897  -25.6152
            93  C1b C    45.5897  -24.2152
            94  C1b C    44.3647  -23.5078
            95  N1b N    44.3647  -22.1078
            96  C2c C    43.1690  -21.4176
            97  N1a N    43.1690  -20.0176
            98  N2a N    41.9714  -22.1092
BOND        103
            1     1   2 1
            2     2   3 1
            3     1   4 1
            4     4   5 1 #Up
            5     4   6 1
            6     2   7 2
            7     3   8 1
            8     9  10 1
            9    10  11 1
            10   10  12 2
            11   11  13 1
            12   13  14 1
            13   14  15 1
            14   14  16 1 #Up
            15   15  17 1
            16   17  18 1
            17   17  19 2
            18   15  20 1 #Down
            19   13  21 1 #Up
            20   22  23 2
            21   23  24 1
            22   24  25 2
            23   25  26 1
            24   26  27 2
            25   22  27 1
            26   27  28 1
            27   23  29 1
            28   25  30 1
            29   28  31 1
            30   31  32 1
            31   32  33 1
            32   33  34 1
            33   33  35 1 #Down
            34   34  36 1
            35   34  37 2
            36   30  38 2
            37   30  39 1
            38   24  40 1
            39   41  42 1
            40   28  41 1 #Down
            41   42  43 1
            42   42  44 2
            43    9  39 1 #Down
            44    1  18 1 #Down
            45    8  45 1
            46   45  46 1
            47   46  47 1
            48   47  48 1
            49   48  49 2
            50   49  50 1
            51   46  50 2
            52    9  51 1
            53   53  52 1 #Up
            54   53  54 1
            55   54  55 1
            56   55  56 1
            57   56  57 1
            58   57  58 1
            59   53  58 1
            60   55  59 1 #Down
            61   59  60 1
            62   56  61 1 #Down
            63   57  62 1 #Up
            64   58  63 1 #Up
            65   64  63 1 #Down
            66   64  65 1
            67   65  66 1
            68   66  67 1
            69   67  68 1
            70   68  69 1
            71   64  69 1
            72   66  70 1 #Up
            73   67  71 1 #Down
            74   68  72 1 #Up
            75   69  73 1 #Up
            76   51  74 1
            77   74  75 1
            78   75  76 2
            79   76  77 1
            80   77  78 1
            81   74  78 2
            82   52  51 1 #Down
            83   79  80 1
            84   49  80 1
            85   79  81 1
            86   81  82 2
            87   82  83 1
            88   80  83 2
            89   82  84 1
            90   84  85 1
            91   84  86 2
            92   72  87 1
            93   87  88 1
            94   87  89 2
            95   70  90 1
            96   85  91 1
            97   91  92 1
            98   92  93 1
            99   93  94 1
            100  94  95 1
            101  95  96 1
            102  96  97 1
            103  96  98 2


entry: C01897
name: --- - Camptothecin
formula: C20H16N2O4
kcf:
ATOM        26
            1   C8y C     7.1570  -13.2635
            2   C8x C     6.1982  -14.6017
            3   C8y C     7.4982  -14.0125
            4   O5x O     7.6596  -12.5638
            5   C8y C     7.0199  -14.6800
            6   C1x C     8.3192  -14.0903
            7   C1z C     7.3571  -15.4332
            8   O7x O     8.6565  -14.8392
            9   C7x C     8.1737  -15.4952
            10  C1b C     6.5020  -15.3381
            11  O1a O     7.7163  -16.2129
            12  O7x O     8.5376  -16.3080
            13  C1a C     5.9917  -16.0366
            14  C8y C     5.8569  -13.8485
            15  N4y N     6.3350  -13.1779
            16  C1x C     5.8463  -12.5149
            17  C8y C     5.0697  -13.6001
            18  C8y C     5.0642  -12.7782
            19  C8x C     4.3518  -12.3762
            20  N5x N     4.3629  -14.0159
            21  C8y C     3.6505  -13.6139
            22  C8y C     3.6409  -12.7945
            23  C8x C     2.9308  -12.3895
            24  C8x C     2.2260  -12.8039
            25  C8x C     2.2314  -13.6232
            26  C8x C     2.9416  -14.0282
BOND        30
            1    10  13 1
            2     3   5 2
            3     8   9 1
            4    15   1 1
            5    14   2 2
            6    14  15 1
            7    15  16 1
            8    16  18 1
            9    17  14 1
            10    1   3 1
            11    1   4 2
            12    2   5 1
            13    3   6 1
            14   17  18 2
            15   18  19 1
            16   19  22 2
            17   21  20 2
            18   20  17 1
            19    5   7 1
            20    6   8 1
            21    7   9 1
            22    7  10 1 #Down
            23    7  11 1 #Up
            24    9  12 2
            25   21  22 1
            26   22  23 1
            27   23  24 2
            28   24  25 1
            29   25  26 2
            30   26  21 1


entry: C01901
name: --- - Cucurbitacin
formula: C31H43O8R
kcf:
ATOM        40
            1   C1z C     0.0241   -0.4690
            2   C1z C     0.0276    0.3000
            3   C1y C    -0.6414   -0.8586
            4   C1x C     1.3552   -0.4759
            5   C1a C     0.0241   -1.2172
            6   C1y C     0.6897    0.6828
            7   C1x C    -0.6448    0.6793
            8   C1a C     0.0241    1.2138
            9   C1z C    -1.3035   -0.4759
            10  C1x C    -0.6345   -1.6241
            11  C1y C     1.3586    0.2931
            12  C1d C     0.6897    1.4345
            13  C5x C    -1.3103    0.2897
            14  C1y C    -1.9621   -0.8621
            15  R   R    -1.8724    0.1276
            16  C2x C    -1.2966   -2.0000
            17  O1a O     2.0586    0.6966
            18  C5a C     1.3345    1.8138
            19  C1a C    -0.0966    1.8690
            20  O1a O     0.6793    2.2931
            21  O5x O    -1.9621    0.6621
            22  C2y C    -1.9621   -1.6207
            23  C1x C    -2.6172   -0.4862
            24  C2b C     1.9862    1.4345
            25  O5a O     1.3345    2.5621
            26  C1z C    -2.6172   -2.0035
            27  C1y C    -3.2690   -0.8621
            28  C2b C     2.6379    1.8069
            29  C5x C    -3.2690   -1.6207
            30  C1a C    -3.1552   -2.5345
            31  C1a C    -2.0759   -2.5724
            32  O1a O    -3.9172   -0.4862
            33  C1d C     3.2828    1.4276
            34  O5x O    -3.9207   -1.9931
            35  O7a O     3.2897    0.6379
            36  C1a C     3.9345    1.8000
            37  C1a C     3.9276    1.0552
            38  C7a C     3.2897   -0.0517
            39  C1a C     3.9448   -0.4172
            40  O7a O     2.6448   -0.4379
BOND        43
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     3  10 1
            10    4  11 1
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14    9  15 1 #Up
            15   10  16 1
            16   11  17 1 #Down
            17   12  18 1
            18   12  19 1 #Down
            19   12  20 1 #Up
            20   13  21 2
            21   14  22 1
            22   14  23 1
            23   18  24 1
            24   18  25 2
            25   22  26 1
            26   23  27 1
            27   24  28 2
            28   26  29 1
            29   26  30 1
            30   26  31 1
            31   27  32 1 #Up
            32   28  33 1
            33   29  34 2
            34   33  35 1
            35   33  36 1
            36   33  37 1
            37   35  38 1
            38   38  39 1
            39   38  40 2
            40    6  11 1
            41    9  13 1
            42   16  22 2
            43   27  29 1


entry: C01902
name: --- - Cycloartenol - 9beta,19-Cyclo-24-lanosten-3beta-ol
formula: C30H50O
kcf:
ATOM        31
            1   C1z C     7.9491   -7.0094
            2   C1z C     7.2319   -7.4121
            3   C1y C     8.6208   -7.3680
            4   C1x C     7.2250   -6.5921
            5   C1x C     7.9560   -6.1893
            6   C1y C     7.2284   -8.2355
            7   C1x C     6.5223   -7.0059
            8   C1z C     9.3581   -7.0059
            9   C1x C     8.6518   -8.2389
            10  C1x C     8.6656   -5.7824
            11  C1x C     7.9422   -8.6492
            12  C1z C     6.5223   -8.6458
            13  C1x C     5.8126   -7.4121
            14  C1z C     9.3719   -6.1997
            15  C1x C    10.7738   -7.0335
            16  C1a C     9.3443   -7.7466
            17  C1y C     5.8126   -8.2355
            18  C1y C    10.0815   -5.7997
            19  C1a C     9.3650   -5.3797
            20  C1x C    10.7842   -6.2169
            21  O1a O     5.1030   -8.6458
            22  C1c C    10.0918   -4.9797
            23  C1b C    10.8083   -4.5805
            24  C1a C     9.3891   -4.5632
            25  C1b C    11.5145   -4.9970
            26  C2b C    12.2276   -4.5977
            27  C2c C    12.9337   -5.0142
            28  C1a C    13.6544   -4.6150
            29  C1a C    12.9234   -5.8342
            30  C1a C     6.1083   -9.3542
            31  C1a C     6.9292   -9.3542
BOND        35
            1     1   5 1
            2     2   6 1
            3     2   7 1
            4     3   8 1
            5     3   9 1
            6     5  10 1
            7     6  11 1
            8     6  12 1
            9     7  13 1
            10    8  14 1
            11    8  15 1
            12    8  16 1 #Down
            13   12  17 1
            14   14  18 1
            15   14  19 1 #Up
            16   15  20 1
            17   17  21 1 #Up
            18   18  22 1
            19   22  23 1
            20   22  24 1 #Down
            21   23  25 1
            22   25  26 1
            23   26  27 2
            24   27  28 1
            25   27  29 1
            26    2   4 1 #Up
            27    9  11 1
            28   10  14 1
            29   13  17 1
            30   18  20 1
            31    1   2 1
            32    1   3 1
            33   12  30 1
            34    1   4 1 #Up
            35   12  31 1


entry: C01904
name: --- - D-Arabitol - D-Arabinitol - D-Arabinol - D-Lyxitol
formula: C5H12O5
kcf:
ATOM        10
            1   C1c C    22.0901  -16.1700
            2   C1c C    22.0901  -14.7725
            3   C1c C    22.0901  -17.5738
            4   O1a O    23.4874  -16.1700
            5   C1b C    22.0901  -13.3687
            6   O1a O    20.6861  -14.7725
            7   C1b C    22.0901  -18.9713
            8   O1a O    23.4874  -17.5738
            9   O1a O    23.3007  -12.6667
            10  O1a O    23.3007  -19.6733
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     5   9 1
            9     7  10 1


entry: C01905
name: --- - D-Asparagine
formula: C4H8N2O3
kcf:
ATOM        9
            1   C1c C    -0.3103   -0.0379
            2   C1b C     0.4207    0.3345
            3   C6a C    -1.0552    0.3345
            4   N1a N    -0.3138   -0.9379
            5   C5a C     1.1035   -0.1103
            6   O6a O    -1.7621   -0.0966
            7   O6a O    -1.0552    1.1448
            8   N1a N     1.8655    0.2621
            9   O5a O     1.1035   -0.8862
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     5   9 2


entry: C01906
name: --- - D-Hamamelose
formula: C6H12O6
kcf:
ATOM        12
            1   C1z C    17.0634  -14.5772
            2   C1y C    15.8800  -15.2623
            3   C1y C    17.0634  -13.2257
            4   C1b C    18.7449  -14.4961
            5   O1a O    17.7392  -15.8400
            6   C1y C    14.7091  -14.5772
            7   O1a O    15.8800  -16.6138
            8   O2x O    15.8800  -12.5468
            9   O1a O    18.2404  -12.5468
            10  O1a O    19.7537  -15.5660
            11  C1x C    14.7091  -13.2257
            12  O1a O    13.6206  -15.3323
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1 #Either
            9     4  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    8  11 1


entry: C01907
name: --- - Daunorubicin - Daunomycin
formula: C27H29NO10
kcf:
ATOM        38
            1   C8y C     4.4530   -4.5637
            2   C8y C     4.4634   -5.3361
            3   C8y C     3.7806   -4.1844
            4   C1x C     5.1185   -4.1602
            5   C1y C     5.1461   -5.7154
            6   C8y C     3.7978   -5.7223
            7   C8y C     3.1185   -4.5775
            8   O1a O     3.7737   -3.4326
            9   C1z C     5.8013   -4.5395
            10  C1x C     5.8185   -5.3223
            11  O2a O     5.1651   -6.7051
            12  C8y C     3.1254   -5.3430
            13  O1a O     3.8013   -6.4740
            14  C5x C     2.4565   -4.1982
            15  C5a C     6.1668   -3.8878
            16  O1a O     6.5461   -4.5361
            17  C1y C     4.4565   -7.5878
            18  C5x C     2.4634   -5.7223
            19  C8y C     1.8013   -4.5809
            20  O5x O     2.4530   -3.4464
            21  C1a C     6.9185   -3.8775
            22  O5a O     5.7841   -3.2430
            23  C1x C     4.4565   -8.3361
            24  O2x O     3.8047   -7.2120
            25  C8y C     1.8013   -5.3395
            26  O5x O     2.4599   -6.4706
            27  C8x C     1.1427   -4.2085
            28  C1y C     3.8047   -8.7120
            29  C1y C     3.1565   -7.5878
            30  C8y C     1.1427   -5.7223
            31  C8x C     0.4944   -4.5809
            32  C1y C     3.1565   -8.3361
            33  N1a N     3.8047   -9.4602
            34  C1a C     2.5082   -7.2120
            35  C8x C     0.4944   -5.3395
            36  O2a O     1.1392   -6.4740
            37  O1a O     2.5116   -8.7120
            38  C1a C     0.4909   -6.8464
BOND        42
            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 1
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    9  15 1 #Up
            15    9  16 1 #Down
            16   17  11 1 #Up
            17   12  18 1
            18   14  19 1
            19   14  20 2
            20   15  21 1
            21   15  22 2
            22   17  23 1
            23   17  24 1
            24   18  25 1
            25   18  26 2
            26   19  27 2
            27   23  28 1
            28   24  29 1
            29   25  30 2
            30   27  31 1
            31   28  32 1
            32   28  33 1 #Down
            33   29  34 1 #Down
            34   30  35 1
            35   30  36 1
            36   32  37 1 #Down
            37   36  38 1
            38    7  12 2
            39    9  10 1
            40   19  25 1
            41   29  32 1
            42   31  35 2


entry: C01909
name: --- - Dethiobiotin - Desthiobiotin
formula: C10H18N2O3
kcf:
ATOM        15
            1   C1y C    19.6803  -14.5230
            2   C1y C    17.5031  -14.5230
            3   N1x N    19.6803  -16.2305
            4   C1b C    21.0192  -14.4979
            5   N1x N    17.5031  -16.2305
            6   C1a C    16.1392  -14.5230
            7   C5x C    18.6354  -17.0564
            8   C1b C    22.1955  -15.1798
            9   O5x O    18.6418  -18.3351
            10  C1b C    23.3718  -14.4979
            11  C1b C    24.5542  -15.1798
            12  C1b C    25.7305  -14.4979
            13  C6a C    26.9066  -15.1798
            14  O6a O    26.9066  -16.8238
            15  O6a O    28.0892  -14.4979
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     4   8 1
            8     7   9 2
            9     8  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 2
            15    5   7 1


entry: C01910
name: --- - Dinucleotide
formula: C10H18O13P2R2
kcf:
ATOM        27
            1   C1y C    -2.9828    0.3069
            2   C1y C    -3.2276   -0.4655
            3   C1b C    -2.2172    0.5621
            4   O2x O    -3.6310    0.7759
            5   C1y C    -4.0379   -0.4655
            6   O1a O    -2.7517   -1.1172
            7   O2b O    -1.6172    0.0241
            8   C1y C    -4.2897    0.3069
            9   O1a O    -4.5138   -1.1172
            10  P1b P    -0.8069    0.0276
            11  R   R    -5.0069    1.0897
            12  O2c O     0.0000    0.0276
            13  O1c O    -0.8069   -0.7828
            14  O3b O    -0.8069    0.8310
            15  P1b P     0.8069    0.0276
            16  O2b O     1.6172    0.0241
            17  O1c O     0.8069   -0.7828
            18  O3b O     0.8069    0.8310
            19  C1b C     2.2172    0.5621
            20  C1y C     2.9828    0.3069
            21  C1y C     3.2276   -0.4655
            22  O2x O     3.6310    0.7759
            23  C1y C     4.0379   -0.4655
            24  O1a O     2.7517   -1.1172
            25  C1y C     4.2897    0.3069
            26  O1a O     4.5138   -1.1172
            27  R   R     5.0069    1.0897
BOND        28
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 1 #Up
            9     7  10 1
            10    8  11 1 #Down
            11   10  12 1
            12   10  13 1
            13   10  14 2
            14   12  15 1
            15   15  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   20  19 1 #Up
            20   20  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 1 #Down
            24   22  25 1
            25   23  26 1 #Down
            26   25  27 1 #Up
            27    5   8 1
            28   23  25 1


entry: C01911
name: --- - Disaccharide
formula: C12H22O11
kcf:
ATOM        23
            1   C1y C    23.9532  -14.7494
            2   C1y C    23.9532  -13.3566
            3   O2a O    22.6695  -15.5130
            4   C1y C    25.1599  -15.4490
            5   O2x O    25.1599  -12.6572
            6   C1b C    22.7531  -12.6572
            7   C1y C    21.4565  -16.2064
            8   C1y C    26.3792  -14.7494
            9   O1a O    25.1599  -16.8416
            10  C1y C    26.3792  -13.3503
            11  O1a O    21.6875  -13.5556
            12  O2x O    20.2370  -15.5130
            13  C1y C    21.4565  -17.5989
            14  O1a O    27.5923  -15.4490
            15  O1a O    27.5923  -12.6572
            16  C1y C    19.0241  -16.2064
            17  C1y C    20.2370  -18.3049
            18  O1a O    22.6632  -18.2986
            19  C1y C    19.0241  -17.5989
            20  C1b C    17.8303  -15.5130
            21  O1a O    20.2370  -19.6977
            22  O1a O    17.8303  -18.3049
            23  O1a O    16.7649  -16.4117
BOND        24
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #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   16  19 1
            19   16  20 1 #Up
            20   17  21 1 #Up
            21   19  22 1 #Down
            22   20  23 1
            23    8  10 1
            24   17  19 1


entry: C01912
name: --- - Erythromycin - Erythromycin A - Abomacetin
formula: C37H67NO13
kcf:
ATOM        51
            1   C1y C    28.9103  -14.0865
            2   C1z C    28.9103  -12.7233
            3   C1y C    27.7262  -14.7624
            4   O2a O    30.8915  -14.8028
            5   C1x C    27.7262  -12.0417
            6   O1a O    29.9384  -11.7356
            7   C1a C    30.1926  -13.1564
            8   C1y C    27.7262  -16.1256
            9   C1a C    26.7555  -13.7407
            10  C1y C    32.4693  -14.0880
            11  C1y C    27.7262  -10.6727
            12  O2a O    28.4656  -17.4830
            13  C1y C    26.5536  -16.8073
            14  C1y C    33.6374  -14.7792
            15  O2x O    32.4813  -12.7253
            16  C5x C    26.5536   -9.9968
            17  C1a C    28.9103   -9.9968
            18  C1y C    29.9816  -17.9009
            19  C7x C    25.3695  -16.1256
            20  C1a C    26.5536  -18.1703
            21  C1y C    34.8229  -14.1176
            22  O1a O    33.6283  -16.1469
            23  C1y C    33.6717  -12.0610
            24  C1y C    25.3695  -10.6727
            25  O5x O    26.5536   -8.6336
            26  C1x C    29.9816  -19.2584
            27  O2x O    31.1658  -17.2194
            28  O7x O    25.3695  -14.7624
            29  O7x O    24.3124  -17.0729
            30  C1x C    34.8373  -12.7600
            31  N1c N    35.9958  -14.8060
            32  C1a C    33.6914  -10.7005
            33  C1y C    25.3695  -12.0417
            34  C1a C    24.1912   -9.9968
            35  C1z C    31.1658  -19.9458
            36  C1y C    32.3382  -17.9009
            37  C1y C    24.1912  -14.0865
            38  C1z C    24.1912  -12.7233
            39  O1a O    26.5536  -12.7233
            40  C1y C    32.3382  -19.2584
            41  O2a O    31.1658  -21.2686
            42  C1a C    32.6098  -20.9278
            43  C1a C    33.5224  -17.2252
            44  C1b C    23.0127  -14.7624
            45  C1a C    22.9435  -13.2892
            46  O1a O    22.9435  -12.0360
            47  O1a O    33.5224  -19.9458
            48  C1a C    32.2632  -22.2275
            49  C1a C    23.0477  -15.8829
            50  C1a C    37.2421  -14.0985
            51  C1a C    35.9864  -16.1677
BOND        53
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1 #Down
            9    10   4 1 #Down
            10    5  11 1
            11    8  12 1 #Down
            12    8  13 1
            13   10  14 1
            14   10  15 1
            15   11  16 1
            16   11  17 1 #Down
            17   18  12 1 #Down
            18   13  19 1
            19   13  20 1 #Up
            20   14  21 1
            21   14  22 1 #Up
            22   15  23 1
            23   16  24 1
            24   16  25 2
            25   18  26 1
            26   18  27 1
            27   19  28 1
            28   19  29 2
            29   21  30 1
            30   21  31 1 #Down
            31   23  32 1 #Down
            32   24  33 1
            33   24  34 1 #Up
            34   26  35 1
            35   27  36 1
            36   28  37 1
            37   33  38 1
            38   33  39 1 #Up
            39   35  40 1
            40   35  41 1 #Down
            41   35  42 1
            42   36  43 1 #Up
            43   37  44 1 #Down
            44   38  45 1 #Down
            45   38  46 1 #Up
            46   40  47 1 #Down
            47   41  48 1
            48   44  49 1
            49   23  30 1
            50   36  40 1
            51   37  38 1
            52   31  50 1
            53   31  51 1


entry: C01913
name: --- - Ferrocyanide - Hexacyanoferrate(II)
formula: C6FeN6
kcf:
ATOM        13
            1   Z   Fe    7.1613   -7.1052 #2+
            2   C3b C     8.1423   -7.1111
            3   C3b C     6.7299   -6.3511
            4   N3a N     8.9051   -7.1124
            5   N3a N     6.3534   -5.6891
            6   C3b C     6.7233   -7.8566
            7   N3a N     6.3345   -8.5137
            8   C3b C     6.2916   -7.1009
            9   N3a N     5.5293   -7.0940
            10  C3b C     7.5961   -7.8558
            11  N3a N     7.9716   -8.5204
            12  C3b C     7.5980   -6.3507
            13  N3a N     7.9755   -5.6895
BOND        12
            1     6   7 3
            2     1   3 1
            3     1   8 1
            4     2   4 3
            5     8   9 3
            6     3   5 3
            7     1  10 1
            8    10  11 3
            9     1   6 1
            10    1  12 1
            11    1   2 1
            12   12  13 3


entry: C01915
name: --- - Galactolipid
formula: C6H11O6R
kcf:
ATOM        13
            1   C1y C    -0.7241    0.4448
            2   O2x O    -0.0069    0.8621
            3   C1y C    -0.7241   -0.3828
            4   C1b C    -1.4414    0.8621
            5   C1y C     0.7069    0.4448
            6   C1y C    -0.0069   -0.7966
            7   O1a O    -1.4414   -0.7966
            8   O1a O    -2.1621    0.4448
            9   C1y C     0.7069   -0.3828
            10  O2a O     1.4276    0.8621
            11  O1a O    -0.0069   -1.6241
            12  O1a O     1.4276   -0.7966
            13  R   R     2.2517    0.8621
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 #Up
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Down
            10    6  11 1 #Up
            11    9  12 1 #Up
            12   10  13 1
            13    6   9 1


entry: C01917
name: --- - Gentamicin A
formula: C18H36N4O10
kcf:
ATOM        32
            1   C1y C    21.4159  -16.0078
            2   C1y C    22.5316  -15.3454
            3   O2a O    19.9661  -14.5638
            4   C1y C    21.4159  -17.2906
            5   C1y C    23.6534  -15.9659
            6   O1a O    22.5138  -14.1206
            7   C1y C    17.8358  -14.5340
            8   C1x C    22.5616  -17.9409
            9   N1a N    20.5102  -18.0870
            10  O2a O    25.0496  -14.5638
            11  C1y C    23.6356  -17.2548
            12  O2x O    16.6962  -13.8836
            13  C1y C    17.8358  -15.8287
            14  C1y C    27.0127  -14.5816
            15  N1a N    24.6650  -18.0570
            16  C1y C    15.5924  -14.5340
            17  C1y C    16.6962  -16.4791
            18  N1a N    18.9637  -16.4791
            19  C1y C    27.0127  -15.8764
            20  O2x O    28.1165  -13.9313
            21  C1y C    15.5924  -15.8287
            22  C1b C    14.4707  -13.8836
            23  O1a O    16.6962  -17.7739
            24  C1y C    28.1165  -16.5327
            25  O1a O    25.8790  -16.5327
            26  C1x C    29.2561  -14.5816
            27  O1a O    14.4587  -16.4791
            28  O1a O    13.3489  -14.5399
            29  C1y C    29.2561  -15.8764
            30  N1b N    28.1165  -17.8276
            31  O1a O    29.7752  -17.4099
            32  C1a C    29.2442  -18.5419
BOND        34
            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     4   9 1 #Down
            9     5  10 1 #Up
            10    5  11 1
            11    7  12 1
            12    7  13 1
            13   14  10 1 #Down
            14   11  15 1 #Down
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   14  19 1
            19   14  20 1
            20   16  21 1
            21   16  22 1 #Up
            22   17  23 1 #Up
            23   19  24 1
            24   19  25 1 #Down
            25   20  26 1
            26   21  27 1 #Down
            27   22  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   29  31 1
            31   30  32 1
            32    8  11 1
            33   17  21 1
            34   26  29 1


entry: C01918
name: --- - Gentamicin C
formula: C19H37N5O7(R1)(R2)
comment:
Mixture of Gentamicin C1A, C1 and C2 Gentamicin C1A (R1 = -H, R2 = -H) [CPD:C00908] Gentamicin C1 (R1 = -CH3, R2 = -CH3) [CPD:C07656] Gentamicin C2 (R1 = -CH3, R2 = -H) [CPD:C02033]

kcf:
ATOM        33
            1   C1y C    25.8720  -17.7150
            2   C1z C    25.8720  -16.3199
            3   C1x C    27.0578  -15.6224
            4   O2x O    28.3133  -16.3199
            5   C1y C    28.3133  -17.7150
            6   C1y C    27.0578  -18.4126
            7   O2a O    29.4992  -18.4126
            8   C1y C    30.6851  -17.7150
            9   C1y C    30.6851  -16.3199
            10  C1y C    31.9406  -15.6224
            11  C1y C    33.1265  -16.3199
            12  C1x C    33.1265  -17.7150
            13  C1y C    31.9406  -18.4126
            14  O2a O    31.9578  -14.2275
            15  O1a O    27.0407  -19.8077
            16  C1a C    24.6609  -15.6273
            17  O1a O    25.8720  -14.9249
            18  N1b N    24.6609  -18.4077
            19  C1a C    23.4768  -17.7173
            20  O1a O    29.4827  -15.6125
            21  N1a N    34.3376  -15.6273
            22  N1a N    31.9578  -19.8077
            23  C1y C    33.1614  -13.5521
            24  O2x O    34.3764  -14.2740
            25  C1y C    35.7329  -13.5916
            26  C1x C    35.6807  -12.1967
            27  C1x C    34.3958  -11.4748
            28  C1y C    33.1792  -12.1571
            29  N1a N    31.9830  -11.4463
            30  C1c C    36.8558  -14.2796
            31  N1b N    38.0319  -13.5997
            32  Z   R#   36.8569  -15.7616
            33  Z   R#   39.2233  -14.2870
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1 #Down
            8     8   7 1 #Down
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15   10  14 1 #Down
            16    6  15 1 #Down
            17    2  16 1 #Down
            18    2  17 1 #Up
            19    1  18 1 #Up
            20   18  19 1
            21    9  20 1 #Up
            22   11  21 1 #Up
            23   13  22 1 #Up
            24   23  14 1 #Down
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   23  28 1
            31   28  29 1 #Down
            32   25  30 1 #Up
            33   30  31 1
            34   30  32 1
            35   31  33 1


entry: C01920
name: --- - Geranoyl-CoA - cis-Geranyl-CoA
formula: C31H50N7O17P3S
kcf:
ATOM        59
            1   N4y N    21.3520  -15.9452
            2   C1y C    20.8126  -18.1903
            3   C8y C    19.0799  -15.9452
            4   C8x C    21.3520  -14.6237
            5   O2x O    19.7408  -17.4149
            6   C1y C    20.4215  -19.4173
            7   C8y C    19.0799  -14.6237
            8   N5x N    17.9473  -16.5992
            9   N5x N    20.2194  -13.9631
            10  C1y C    18.6823  -18.1768
            11  C1y C    19.0934  -19.4173
            12  O1a O    21.1835  -20.4623
            13  C8y C    17.9473  -13.9834
            14  C8x C    16.8216  -15.9452
            15  C1b C    17.4687  -17.7992
            16  O2b O    18.4328  -20.3476
            17  N5x N    16.8216  -14.6237
            18  N1a N    17.9407  -12.6889
            19  O2b O    15.6956  -18.7053
            20  P1b P    17.0507  -20.3409
            21  P1b P    13.6259  -18.6554
            22  O1c O    17.0886  -19.1070
            23  O1c O    15.7832  -20.3610
            24  O3b O    17.1072  -21.6421
            25  O2c O    13.6259  -21.4061
            26  O1c O    13.6325  -17.3474
            27  O3b O    12.3179  -18.7053
            28  P1b P    13.6325  -24.0488
            29  O2b O    14.9810  -24.0918
            30  O1c O    13.6756  -25.5859
            31  O3b O    12.3247  -24.0918
            32  C1b C    16.1001  -23.3747
            33  C1d C    17.2261  -24.0218
            34  C1c C    18.3452  -23.3747
            35  C1a C    17.2462  -25.2287
            36  C1a C    17.2057  -22.6802
            37  C5a C    19.4710  -24.0218
            38  O1a O    18.3452  -22.0736
            39  N1b N    20.5969  -23.3747
            40  O5a O    19.4710  -25.3163
            41  C1b C    21.7160  -24.0218
            42  C1b C    22.8420  -23.3747
            43  C5a C    23.9678  -24.0218
            44  N1b N    25.0869  -23.3747
            45  O5a O    23.9678  -25.3163
            46  C1b C    26.2128  -24.0218
            47  C1b C    27.3388  -23.3747
            48  S2a S    28.4579  -24.0218
            49  C5a C    29.5905  -23.3747
            50  C2b C    30.7030  -24.0218
            51  O5a O    29.5905  -22.0736
            52  C2c C    31.8288  -23.3747
            53  C1b C    31.8288  -22.0736
            54  C1a C    32.9479  -24.0218
            55  C1b C    32.9479  -21.4264
            56  C2b C    34.0807  -22.0736
            57  C2c C    35.1998  -21.4264
            58  C1a C    36.3189  -22.0736
            59  C1a C    35.1998  -20.1319
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    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   52  54 1
            54   53  55 1
            55   55  56 1
            56   56  57 2
            57   57  58 1
            58   57  59 1
            59    7   9 1
            60   10  11 1
            61   14  17 1


entry: C01921
formula: C26H43NO6
name:
--- 
- Glycocholate
- Glycocholic acid
- 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oylglycine

kcf:
ATOM        33
            1   C1y C    20.0362  -17.5669
            2   C1y C    21.1713  -16.8843
            3   C1y C    18.8626  -16.8971
            4   C1y C    20.0362  -18.8999
            5   C1z C    21.1650  -15.5640
            6   C1x C    23.5440  -16.8971
            7   C1z C    17.7208  -17.5669
            8   C1x C    18.8498  -15.5768
            9   C1x C    18.8753  -19.5760
            10  O1a O    21.2351  -19.5887
            11  C1y C    22.3259  -14.8815
            12  C1y C    20.0169  -14.8943
            13  C1a C    21.1141  -13.9060
            14  C1x C    23.4867  -15.5450
            15  C1y C    17.7272  -18.9127
            16  C1x C    16.5536  -16.9162
            17  C1a C    17.7016  -15.8766
            18  C1c C    22.3194  -13.4911
            19  O1a O    18.9790  -14.6054
            20  C1x C    16.5664  -19.5887
            21  C1x C    15.3992  -17.5859
            22  C1b C    23.5186  -12.7895
            23  C1a C    21.1140  -12.5223
            24  C1y C    15.4055  -18.9255
            25  C1b C    24.7177  -13.4784
            26  O1a O    14.2064  -19.6206
            27  C5a C    24.7240  -14.8689
            28  N1b N    26.4590  -14.8052
            29  O5a O    24.7112  -16.4566
            30  C1b C    27.6516  -14.1736
            31  C6a C    28.8443  -14.8689
            32  O6a O    28.8443  -16.5393
            33  O6a O    30.0497  -14.1799
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Down
            10    5  11 1
            11    5  12 1
            12    5  13 1 #Up
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16    7  17 1 #Up
            17   11  18 1
            18   12  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   18  23 1 #Down
            23   20  24 1
            24   22  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   27  28 1
            28   27  29 2
            29   28  30 1
            30   30  31 1
            31   31  32 1
            32   31  33 2
            33    8  12 1
            34    9  15 1
            35   11  14 1
            36   21  24 1


entry: C01924
name: --- - Homoarginine
formula: C7H16N4O2
kcf:
ATOM        13
            1   C1b C    21.3870  -14.4445
            2   C1c C    20.1980  -13.7589
            3   C1b C    21.3870  -15.8098
            4   C6a C    20.1980  -12.3936
            5   N1a N    19.0152  -14.4445
            6   C1b C    22.5698  -16.4956
            7   O6a O    21.3870  -11.7142
            8   O6a O    19.0090  -11.7142
            9   C1b C    22.5698  -17.8671
            10  N1b N    24.0482  -18.4522
            11  C2c C    24.0482  -19.9809
            12  N1a N    22.8655  -20.6603
            13  N2a N    25.2374  -20.6603
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: C01925
name: --- - Hygromycin B - Antibiotic A-396-II
formula: C20H37N3O13
kcf:
ATOM        36
            1   C1z C    -0.2586    0.7448
            2   O2x O    -0.9828    0.9448
            3   O2x O    -0.6103    0.0103
            4   O2x O    -0.0069    1.2931
            5   C1y C     0.4207    1.0690
            6   C1y C    -0.9655   -0.4759
            7   C1y C    -0.4138   -0.7138
            8   C1y C    -0.3759    2.1483
            9   C1y C     0.0448    1.9966
            10  O1a O     0.2000    0.2483
            11  C1y C    -0.6310   -1.1483
            12  C1y C     0.4345   -0.3276
            13  C1y C     0.3379    2.5379
            14  C1c C    -0.1862    2.8759
            15  O1a O     0.7621    2.1931
            16  O2a O    -1.3586   -0.9517
            17  O2x O     0.2931   -0.7517
            18  C1y C     0.8379   -1.0310
            19  O1a O     0.8034    0.3241
            20  O1a O     1.3828    2.5379
            21  C1b C     0.5345    3.0759
            22  N1a N    -0.7241    3.4034
            23  C1y C    -0.9552   -1.9103
            24  C1b C     1.5586   -0.8345
            25  O1a O     0.7241    3.8034
            26  C1y C    -0.1103   -1.5241
            27  C1y C    -1.5103   -1.6724
            28  O1a O     2.0897   -1.3655
            29  C1y C     0.2966   -2.2276
            30  O1a O     0.6414   -1.5241
            31  C1y C    -1.1724   -2.3448
            32  O1a O    -2.2586   -1.6724
            33  C1x C    -0.2517   -1.9448
            34  N1b N     1.3414   -2.0035
            35  N1a N    -1.9000   -2.1483
            36  C1a C     1.9724   -2.6345
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    8  14 1
            14    9  15 1
            15   11  16 1
            16   11  17 1
            17   12  18 1
            18   12  19 1
            19   13  20 1
            20   14  21 1
            21   14  22 1
            22   16  23 1
            23   18  24 1
            24   21  25 1
            25   23  26 1
            26   23  27 1
            27   24  28 1
            28   26  29 1
            29   26  30 1
            30   27  31 1
            31   27  32 1
            32   29  33 1
            33   29  34 1
            34   31  35 1
            35   34  36 1
            36    6   7 1
            37    9  13 1
            38   17  18 1
            39   31  33 1


entry: C01926
name: --- - Indomethacin - Indometacin
formula: C19H16ClNO4
kcf:
ATOM        25
            1   C8y C    25.6400  -13.4074
            2   C8y C    25.6316  -14.8855
            3   C1a C    26.9212  -15.6361
            4   C6a C    28.2111  -13.4222
            5   C1b C    26.9298  -12.6715
            6   C8y C    23.2923  -14.7723
            7   C8y C    23.2923  -13.4133
            8   N4y N    24.4731  -15.4559
            9   C8x C    22.1039  -15.4418
            10  C8x C    22.1039  -12.7224
            11  C5a C    24.4731  -16.8079
            12  C8x C    20.9372  -14.7723
            13  C8y C    20.9372  -13.4133
            14  C8y C    24.5289  -17.7529
            15  O5a O    23.2228  -16.8335
            16  O2a O    19.7716  -12.7437
            17  C8x C    23.3481  -18.4439
            18  C8x C    25.7016  -18.4367
            19  C1a C    18.6050  -13.4275
            20  C8x C    23.3481  -19.8029
            21  C8x C    25.7085  -19.7816
            22  C8y C    24.5289  -20.4652
            23  X   Cl   24.4731  -21.8102
            24  O6a O    29.5007  -12.6865
            25  O6a O    28.2111  -14.9003
BOND        27
            1     2   3 1
            2     6   7 2
            3     6   8 1
            4     6   9 1
            5     7   1 1
            6     7  10 1
            7     8   2 1
            8     8  11 1
            9     9  12 2
            10   10  13 2
            11   11  14 1
            12   11  15 2
            13   13  16 1
            14   14  17 2
            15   14  18 1
            16   16  19 1
            17   17  20 1
            18   18  21 2
            19   20  22 2
            20   22  23 1
            21   12  13 1
            22   21  22 1
            23    4   5 1
            24    4  24 1
            25    5   1 1
            26    4  25 2
            27    1   2 2


entry: C01927
name: --- - Isoflavanone
formula: C15H12O2
kcf:
ATOM        17
            1   C1y C    22.7777  -16.5079
            2   C8y C    23.9082  -15.8056
            3   C5x C    21.5517  -15.8056
            4   C1x C    22.7205  -17.9254
            5   C8x C    25.1849  -16.4952
            6   C8x C    23.9717  -14.4265
            7   C8y C    20.3385  -16.5142
            8   O5x O    21.5454  -14.5537
            9   O2x O    21.5645  -18.6277
            10  C8x C    26.3916  -15.8056
            11  C8x C    25.1656  -13.7177
            12  C8y C    20.3385  -17.9191
            13  C8x C    19.1190  -15.8247
            14  C8x C    26.3725  -14.4072
            15  C8x C    19.1190  -18.6342
            16  C8x C    17.9123  -16.5142
            17  C8x C    17.9123  -17.9191
BOND        19
            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  10 2
            10    6  11 1
            11    7  12 2
            12    7  13 1
            13   10  14 1
            14   12  15 1
            15   13  16 2
            16   15  17 2
            17    9  12 1
            18   11  14 2
            19   16  17 1


entry: C01928
name: --- - Ketoaldehyde
formula: C2HO2R
kcf:
ATOM        5
            1   C5a C    -0.1414    0.2483
            2   C4a C     0.5724   -0.1655
            3   O5a O    -0.1414    1.0759
            4   R   R    -0.8621   -0.1655
            5   O4a O     0.5724   -0.9931
BOND        4
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2


entry: C01929
name: --- - L-Histidinal
formula: C6H9N3O
kcf:
ATOM        10
            1   C8y C     8.5982   -6.5217
            2   C1b C     7.8988   -6.1182
            3   C8x C     8.5982   -7.2555
            4   N5x N     9.8767   -6.5217
            5   C1c C     7.1961   -6.5217
            6   N4x N     9.2319   -7.6203
            7   C8x C     9.8767   -7.2555
            8   C4a C     6.5003   -6.1182
            9   O4a O     5.7934   -6.5217
            10  N1a N     7.1944   -7.3426
BOND        10
            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     8   9 2
            9     6   7 1
            10    5  10 1 #Down


entry: C01930
name: --- - L-Lysinamide
formula: C6H15N3O
kcf:
ATOM        10
            1   C1c C    20.4873  -16.4744
            2   C1b C    21.6058  -15.7078
            3   C5a C    19.2053  -16.0219
            4   N1a N    20.5070  -17.9645
            5   C1b C    22.9002  -16.1728
            6   N1a N    18.0868  -16.8137
            7   O5a O    19.2053  -14.6773
            8   C1b C    23.7736  -15.1234
            9   C1b C    25.0304  -15.5758
            10  N1a N    26.2557  -14.4384
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     9  10 1


entry: C01931
name: --- - L-Lysyl-tRNA - L-Lysyl-tRNA(Lys)
formula: C6H13N2O2R
kcf:
ATOM        11
            1   C1c C     0.5207   -0.2241
            2   C1b C    -0.1966    0.1862
            3   C7a C     1.2379    0.1862
            4   N1a N     0.5207   -1.0552
            5   C1b C    -0.9138   -0.2241
            6   O7a O     1.9517   -0.2241
            7   O7a O     1.2379    1.0172
            8   C1b C    -1.6241    0.1862
            9   R   R     2.6690    0.1862
            10  C1b C    -2.3414   -0.2241
            11  N1a N    -3.0586    0.1862
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     6   9 1
            9     8  10 1
            10   10  11 1


entry: C01933
formula: C6H13NO2
name:
--- 
- L-Norleucine
- L-Aminohexanoic acid
- L-Aminohexanoate
- L-2-Aminohexanoic acid
- L-2-Aminohexanoate
- (S)-2-Aminohexanoic acid

kcf:
ATOM        9
            1   C1c C    23.3515  -16.5041
            2   C6a C    24.5752  -15.8086
            3   C1b C    22.1344  -15.8086
            4   N1a N    23.3515  -18.0545
            5   O6a O    25.7858  -16.5104
            6   O6a O    24.5752  -14.4174
            7   C1b C    20.9236  -16.5041
            8   C1b C    19.6483  -15.9373
            9   C1a C    18.5149  -16.7553
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 1
            8     8   9 1


entry: C01934
name: --- - L-Rhamnonate
formula: C6H12O6
kcf:
ATOM        12
            1   C1c C    22.1200  -15.8200
            2   C1c C    22.1200  -17.2169
            3   C1c C    22.1200  -14.4167
            4   O1a O    23.5169  -15.8200
            5   C1c C    22.1200  -18.6202
            6   O1a O    20.7167  -17.2169
            7   C6a C    22.1200  -13.0198
            8   O1a O    23.5169  -14.4167
            9   C1a C    22.1200  -20.2971
            10  O1a O    20.7167  -18.6202
            11  O6a O    23.3366  -12.3246
            12  O6a O    20.9034  -12.3246
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     5   9 1
            9     5  10 1
            10    7  11 1
            11    7  12 2


entry: C01935
name: --- - Maltodextrin - Maltodextrin(n) - Maltodextrin(n-2) - n+2 Maltodextrin - Linear maltodextrin
formula: (C12H20O10)n
kcf:
ATOM        24
            1   C1y C    37.8523  -23.1611
            2   C1y C    37.8523  -21.8206
            3   O2a O    36.6234  -23.8927
            4   C1y C    39.0083  -23.8313
            5   O2x O    39.0083  -21.1558
            6   C1b C    36.7016  -21.1558
            7   C1y C    35.4617  -24.5573
            8   C1y C    40.1756  -23.1554
            9   O1a O    39.0083  -25.1605
            10  C1y C    40.1756  -21.8206
            11  O1a O    35.6850  -22.0216
            12  O2x O    34.2943  -23.8927
            13  C1y C    35.4617  -25.8923
            14  O1a O    41.3318  -23.8313
            15  O1a O    41.3318  -21.1558
            16  C1y C    33.1327  -24.5573
            17  C1y C    34.2943  -26.5626
            18  O1a O    36.6179  -26.5569
            19  Z   *    44.8547  -21.1558
            20  C1x C    33.1327  -25.8923
            21  C1b C    31.9932  -23.8927
            22  O1a O    34.2943  -27.8974
            23  Z   *    29.8932  -27.6826
            24  O1a O    30.9654  -24.7528
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: C01936
name: --- - Maltohexaose
formula: C36H62O31
kcf:
ATOM        67
            1   C1y C    23.3834  -15.4930
            2   C1y C    23.3999  -14.1557
            3   O2a O    22.1122  -16.0874
            4   C1y C    24.6134  -16.2030
            5   O2x O    24.5969  -13.4540
            6   C1b C    22.1122  -13.4540
            7   C1y C    20.8491  -16.7891
            8   C1y C    25.7693  -15.4765
            9   O1a O    24.6465  -17.5238
            10  C1y C    25.7858  -14.1061
            11  O1a O    22.0873  -12.0671
            12  O2x O    19.7181  -16.1700
            13  C1y C    20.8491  -18.0771
            14  O1a O    26.9744  -16.2196
            15  O2a O    27.0651  -13.3714
            16  C1y C    18.6118  -16.7891
            17  C1y C    19.7181  -18.7208
            18  O1a O    22.0707  -18.7457
            19  C1y C    28.3448  -12.5790
            20  C1y C    18.6284  -18.1099
            21  C1b C    17.3737  -16.1453
            22  O1a O    19.7260  -20.0581
            23  C1y C    28.3366  -11.1837
            24  C1y C    29.5252  -13.2064
            25  O2a O    17.4891  -18.8695
            26  O1a O    17.3322  -14.8162
            27  O2x O    29.5336  -10.4574
            28  C1b C    27.1066  -10.4739
            29  C1y C    30.7223  -12.5048
            30  O1a O    29.5501  -14.7005
            31  C1y C    16.1518  -19.8518
            32  C1y C    30.7223  -11.1260
            33  O1a O    27.1066   -9.0540
            34  O1a O    31.9442  -13.2476
            35  O2x O    14.9136  -19.2162
            36  C1y C    16.1766  -21.2140
            37  O2a O    31.9937  -10.4904
            38  C1y C    13.7496  -19.9178
            39  C1y C    14.9713  -21.9487
            40  O1a O    17.4560  -21.9322
            41  C1y C    33.2649   -9.7638
            42  C1y C    13.7331  -21.2551
            43  C1b C    12.4535  -19.2162
            44  O1a O    15.0043  -23.4016
            45  C1y C    33.2238   -8.4184
            46  C1y C    34.4785  -10.3501
            47  O2a O    12.4700  -21.9817
            48  O1a O    12.4820  -17.7963
            49  O2x O    34.3298   -7.6422
            50  C1b C    31.9276   -7.7579
            51  C1y C    35.5313   -9.6070
            52  O1a O    34.4788  -11.7700
            53  C1y C    11.1904  -22.6173
            54  C1y C    35.5682   -8.3193
            55  O1a O    31.9027   -6.2058
            56  O1a O    36.8313  -10.3006
            57  O2x O     9.9768  -21.9734
            58  C1y C    11.2316  -23.9795
            59  O1a O    36.8313   -7.5515
            60  C1y C     8.7964  -22.6669
            61  C1y C     9.9852  -24.6978
            62  O1a O    12.5112  -24.6978
            63  C1y C     8.7964  -24.0126
            64  C1b C     7.4756  -21.9734
            65  O1a O    10.0345  -26.1753
            66  O1a O     7.4756  -24.7554
            67  O1a O     7.5125  -20.5618
BOND        72
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Down
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Down
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   19  15 1 #Down
            19   16  20 1
            20   16  21 1 #Up
            21   17  22 1 #Up
            22   19  23 1
            23   19  24 1
            24   20  25 1 #Down
            25   21  26 1
            26   23  27 1
            27   23  28 1 #Up
            28   24  29 1
            29   24  30 1 #Up
            30   31  25 1 #Down
            31   27  32 1
            32   28  33 1
            33   29  34 1 #Down
            34   31  35 1
            35   31  36 1
            36   32  37 1 #Down
            37   35  38 1
            38   36  39 1
            39   36  40 1 #Down
            40   41  37 1 #Down
            41   38  42 1
            42   38  43 1 #Up
            43   39  44 1 #Up
            44   41  45 1
            45   41  46 1
            46   42  47 1 #Down
            47   43  48 1
            48   45  49 1
            49   45  50 1 #Up
            50   46  51 1
            51   46  52 1 #Up
            52   53  47 1 #Down
            53   49  54 1
            54   50  55 1
            55   51  56 1 #Down
            56   53  57 1
            57   53  58 1
            58   54  59 1
            59   57  60 1
            60   58  61 1
            61   58  62 1 #Down
            62   60  63 1
            63   60  64 1 #Up
            64   61  65 1 #Up
            65   63  66 1 #Down
            66   64  67 1
            67    8  10 1
            68   17  20 1
            69   29  32 1
            70   39  42 1
            71   51  54 1
            72   61  63 1


entry: C01937
name: --- - Methotrexate
formula: C20H22N8O5
kcf:
ATOM        33
            1   C8y C    15.6359  -14.5371
            2   C8y C    15.6359  -13.1289
            3   N5x N    16.8713  -15.2475
            4   C8y C    14.4198  -15.2540
            5   N5x N    16.8585  -12.4183
            6   N5x N    14.4198  -12.4374
            7   C8y C    18.0304  -14.5434
            8   N5x N    13.2098  -14.5371
            9   N1a N    14.4133  -16.7832
            10  C8x C    18.0876  -13.1224
            11  C8y C    13.2098  -13.1289
            12  C1b C    19.3039  -15.2412
            13  N1a N    12.0065  -12.4374
            14  N1c N    20.5074  -14.5434
            15  C8y C    21.7172  -15.2347
            16  C1a C    20.5074  -13.1543
            17  C8x C    22.4150  -14.0121
            18  C8x C    22.4276  -16.4447
            19  C8x C    23.8295  -13.9993
            20  C8x C    23.8232  -16.4382
            21  C8y C    24.5208  -15.2156
            22  C5a C    25.9099  -15.2219
            23  N1b N    26.6077  -16.4254
            24  O5a O    26.6077  -14.0121
            25  C1c C    28.3467  -16.4254
            26  C1b C    29.0445  -17.6352
            27  C6a C    29.0445  -15.2919
            28  C1b C    30.4399  -17.6352
            29  O6a O    30.4399  -15.2284
            30  O6a O    28.3467  -14.0186
            31  C6a C    31.1312  -18.8387
            32  O6a O    30.3636  -20.3222
            33  O6a O    32.5268  -18.8387
BOND        35
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     4   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1
            12   11  13 1
            13   12  14 1
            14   14  15 1
            15   14  16 1
            16   15  17 2
            17   15  18 1
            18   17  19 1
            19   18  20 2
            20   19  21 2
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24   23  25 1
            25   25  26 1
            26   25  27 1 #Down
            27   26  28 1
            28   27  29 1
            29   27  30 2
            30   28  31 1
            31   31  32 1
            32   31  33 2
            33    7  10 1
            34    8  11 1
            35   20  21 1


entry: C01938
name: --- - Naphthazarin - 5,8-Dihydroxy-1,4-naphthoquinone
formula: C10H6O4
kcf:
ATOM        14
            1   C8y C    16.5137  -15.2611
            2   C8y C    16.5137  -13.8589
            3   C8y C    17.7439  -15.9623
            4   C5x C    15.3026  -15.9687
            5   C8y C    17.7311  -13.1450
            6   C5x C    15.3026  -13.1640
            7   C8x C    18.9676  -15.2676
            8   O1a O    17.7374  -17.3518
            9   C2x C    14.0979  -15.2611
            10  O5x O    15.2961  -17.3583
            11  C8x C    18.9548  -13.8524
            12  O1a O    17.7247  -12.0417
            13  C2x C    14.0979  -13.8589
            14  O5x O    15.2961  -12.0608
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     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 2
            11    5  12 1
            12    6  13 1
            13    6  14 2
            14    7  11 1
            15    9  13 2


entry: C01941
name: --- - Nocardicin A
formula: C23H24N4O9
kcf:
ATOM        36
            1   C1y C    40.2602  -16.0400
            2   C5x C    40.2616  -17.4344
            3   N1y N    41.5817  -17.4256
            4   C1x C    41.6431  -16.0351
            5   O5x O    39.2805  -18.4281
            6   N1b N    39.5581  -14.8242
            7   C5a C    38.3524  -15.5356
            8   C2c C    37.1358  -14.8333
            9   C8y C    35.9194  -15.5356
            10  O5a O    38.3591  -16.9402
            11  N2b N    37.1358  -13.4290
            12  O1b O    35.9006  -12.7156
            13  C1c C    42.8141  -18.1387
            14  C8y C    44.0272  -17.4384
            15  C8x C    45.2401  -18.1387
            16  C6a C    42.8135  -19.5391
            17  O6a O    41.5839  -20.2484
            18  O6a O    44.0099  -20.2307
            19  C8x C    46.4530  -17.4384
            20  C8y C    46.4530  -16.0378
            21  C8x C    45.2401  -15.3374
            22  C8x C    44.0272  -16.0378
            23  O1a O    47.6512  -15.3459
            24  C8x C    34.7064  -14.8353
            25  C8x C    33.4934  -15.5356
            26  C8y C    33.4934  -16.9362
            27  C8x C    34.7064  -17.6366
            28  C8x C    35.9194  -16.9362
            29  O2a O    32.2648  -17.6485
            30  C1b C    31.0518  -16.9482
            31  C1b C    29.8388  -17.6485
            32  C1c C    28.6259  -16.9482
            33  C6a C    27.4129  -17.6485
            34  N1a N    28.6259  -15.5476
            35  O6a O    26.1792  -16.9359
            36  O6a O    27.4128  -19.0488
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     2   5 2
            6     1   6 1 #Up
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    7  10 2
            11    8  11 2
            12   11  12 1
            13    3  13 1
            14   13  14 1
            15   14  15 1
            16   13  16 1 #Down
            17   16  17 2
            18   16  18 1
            19   15  19 2
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   14  22 2
            24   20  23 1
            25    9  24 2
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   27  28 2
            30    9  28 1
            31   26  29 1
            32   29  30 1
            33   30  31 1
            34   31  32 1
            35   32  33 1
            36   32  34 1 #Down
            37   33  35 1
            38   33  36 2


entry: C01942
name: --- - Nonanoyl-CoA
formula: C30H52N7O17P3S
kcf:
ATOM        58
            1   N4y N     0.0310    2.3345
            2   C1y C    -0.2207    1.2793
            3   C8y C    -1.0310    2.3345
            4   C8x C     0.0310    2.9448
            5   O2x O    -0.7241    1.6414
            6   C1y C    -0.4069    0.7103
            7   C8y C    -1.0310    2.9448
            8   N5x N    -1.5621    2.0241
            9   N5x N    -0.5000    3.2552
            10  C1y C    -1.2172    1.2862
            11  C1y C    -1.0241    0.7103
            12  O1a O    -0.0483    0.2172
            13  C8y C    -1.5621    3.2483
            14  C8x C    -2.0897    2.3345
            15  C1b C    -1.7862    1.4655
            16  O2b O    -1.3379    0.2724
            17  N5x N    -2.0897    2.9448
            18  N1a N    -1.5655    3.8552
            19  O2b O    -2.6172    1.0724
            20  P1b P    -1.9828    0.2793
            21  P1b P    -3.5828    1.0621
            22  O1c O    -1.9345    0.8552
            23  O1c O    -2.5759    0.2621
            24  O3b O    -1.9862   -0.3310
            25  O2c O    -3.5862   -0.2207
            26  O1c O    -3.5793    1.6759
            27  O3b O    -4.1931    1.0724
            28  P1b P    -3.5793   -1.4586
            29  O2b O    -2.9483   -1.4448
            30  O1c O    -3.5931   -2.1759
            31  O3b O    -4.1897   -1.4483
            32  C1b C    -2.4241   -1.1448
            33  C1d C    -1.9000   -1.4483
            34  C1c C    -1.3759   -1.1448
            35  C1a C    -1.8862   -1.9586
            36  C1a C    -1.9138   -0.8207
            37  C5a C    -0.8483   -1.4483
            38  O1a O    -1.3759   -0.5379
            39  N1b N    -0.3241   -1.1448
            40  O5a O    -0.8483   -2.0552
            41  C1b C     0.2000   -1.4483
            42  C1b C     0.7276   -1.1448
            43  C5a C     1.2517   -1.4483
            44  N1b N     1.7793   -1.1448
            45  O5a O     1.2517   -2.0552
            46  C1b C     2.3034   -1.4483
            47  C1b C     2.8276   -1.1448
            48  S2a S     3.3517   -1.4448
            49  C5a C     3.8759   -1.1414
            50  C1b C     4.4034   -1.4448
            51  O5a O     3.8759   -0.5345
            52  C1b C     4.9276   -1.1414
            53  C1b C     5.4552   -1.4448
            54  C1b C     5.9793   -1.1414
            55  C1b C     6.5035   -1.4448
            56  C1b C     7.0310   -1.1414
            57  C1b C     7.5552   -1.4448
            58  C1a C     8.0828   -1.1414
BOND        60
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   53  54 1
            54   54  55 1
            55   55  56 1
            56   56  57 1
            57   57  58 1
            58    7   9 1
            59   10  11 1
            60   14  17 1


entry: C01943
formula: C30H50O
name:
--- 
- Obtusifoliol
- 4alpha,14alpha-Dimethyl-5alpha-ergosta-8,24(28)-dien-3beta-ol
- 4alpha,14alpha-Dimethyl-24-methylene-5alpha-cholesta-8-en-3beta-ol

kcf:
ATOM        31
            1   C1z C    16.5513  -15.1649
            2   C2y C    15.2457  -15.8344
            3   C1z C    16.5047  -13.8825
            4   C1x C    18.9301  -15.2117
            5   C1a C    16.5279  -16.7564
            6   C2y C    14.1140  -15.2408
            7   C1x C    15.2282  -17.3038
            8   C1y C    17.7006  -13.2114
            9   C1x C    15.3216  -13.1820
            10  C1a C    16.4930  -12.4994
            11  C1x C    18.8777  -13.9045
            12  C1z C    12.9194  -15.9163
            13  C1x C    14.1257  -13.8649
            14  C1x C    14.1723  -17.9924
            15  C1c C    17.7181  -11.8354
            16  C1y C    12.9835  -17.2980
            17  C1x C    11.7306  -15.2349
            18  C1a C    12.9777  -14.5404
            19  C1b C    18.9186  -11.1587
            20  C1a C    16.5338  -11.1294
            21  C1y C    11.7306  -17.9866
            22  C1x C    10.5349  -15.9163
            23  C1b C    20.1084  -11.8648
            24  C1y C    10.5349  -17.2980
            25  C1a C    11.7366  -19.4383
            26  C2c C    21.3031  -11.1879
            27  O1a O     9.3461  -17.9866
            28  C1c C    22.4931  -11.8939
            29  C2a C    21.2506   -9.9462
            30  C1a C    23.6936  -11.2172
            31  C1a C    22.4756  -13.4099
BOND        34
            1     1   3 1
            2     1   4 1
            3     1   5 1 #Down
            4     2   6 2
            5     2   7 1
            6     3   8 1
            7     3   9 1
            8     3  10 1 #Up
            9     4  11 1
            10    6  12 1
            11    6  13 1
            12    7  14 1
            13    8  15 1
            14   12  16 1
            15   12  17 1
            16   12  18 1 #Up
            17   15  19 1
            18   15  20 1 #Down
            19   16  21 1
            20   17  22 1
            21   19  23 1
            22   21  24 1
            23   21  25 1 #Down
            24   23  26 1
            25   24  27 1 #Up
            26   26  28 1
            27   26  29 2
            28   28  30 1
            29   28  31 1
            30    8  11 1
            31    9  13 1
            32   14  16 1
            33   22  24 1
            34    1   2 1


entry: C01944
name: --- - Octanoyl-CoA
formula: C29H50N7O17P3S
kcf:
ATOM        57
            1   N4y N     0.1793    2.3966
            2   C1y C    -0.0828    1.3035
            3   C8y C    -0.9207    2.3966
            4   C8x C     0.1793    3.0345
            5   C1y C    -0.2724    0.7138
            6   O2x O    -0.6034    1.6793
            7   C8y C    -0.9207    3.0345
            8   N5x N    -1.4724    2.0759
            9   N5x N    -0.3724    3.3517
            10  C1y C    -0.9138    0.7138
            11  O1a O     0.0966    0.2034
            12  C1y C    -1.1138    1.3138
            13  C8y C    -1.4724    3.3483
            14  C8x C    -2.0172    2.3966
            15  O2b O    -1.2379    0.2621
            16  C1b C    -1.7035    1.4966
            17  N5x N    -2.0172    3.0345
            18  N1a N    -1.4759    3.9759
            19  P1b P    -1.9069    0.2655
            20  O2b O    -2.5655    1.0897
            21  O1c O    -1.8586    0.8655
            22  O1c O    -2.5241    0.2517
            23  O3b O    -1.9138   -0.3655
            24  P1b P    -3.5690    1.0793
            25  O2c O    -3.5690   -0.2517
            26  O1c O    -3.5655    1.7172
            27  O3b O    -4.2000    1.0897
            28  P1b P    -3.5655   -1.5345
            29  O2b O    -2.8793   -1.5345
            30  O1c O    -3.5621   -2.1690
            31  O3b O    -4.2931   -1.5379
            32  C1b C    -2.3690   -1.2103
            33  C1d C    -1.8241   -1.5241
            34  C1c C    -1.2793   -1.2069
            35  C1a C    -1.8069   -2.0552
            36  C1a C    -1.8345   -0.8724
            37  C5a C    -0.7345   -1.5241
            38  O1a O    -1.2793   -0.5793
            39  N1b N    -0.1897   -1.2069
            40  O5a O    -0.7310   -2.1517
            41  C1b C     0.3586   -1.5241
            42  C1b C     0.9034   -1.2069
            43  C5a C     1.4483   -1.5241
            44  N1b N     1.9931   -1.2069
            45  O5a O     1.4483   -2.1517
            46  C1b C     2.5379   -1.5241
            47  C1b C     3.0828   -1.2069
            48  S2a S     3.6241   -1.5207
            49  C5a C     4.1690   -1.2069
            50  C1b C     4.7138   -1.5207
            51  O5a O     4.1690   -0.5793
            52  C1b C     5.2586   -1.2069
            53  C1b C     5.8035   -1.5207
            54  C1b C     6.3483   -1.2069
            55  C1b C     6.8931   -1.5207
            56  C1b C     7.4379   -1.2069
            57  C1a C     7.9828   -1.5207
BOND        59
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   53  54 1
            54   54  55 1
            55   55  56 1
            56   56  57 1
            57    7   9 1
            58   10  12 1
            59   14  17 1


entry: C01945
name: --- - Okadaic acid
formula: C44H68O13
kcf:
ATOM        57
            1   C1z C    -3.4724    0.1862
            2   O2x O    -3.0000   -0.0759
            3   O2x O    -3.9345    0.4552
            4   C1y C    -3.4724   -0.3517
            5   C2x C    -3.4724    0.7276
            6   C1y C    -2.5379    0.1966
            7   C1y C    -4.4000    0.1862
            8   C1x C    -3.9345   -0.6207
            9   O1a O    -3.0069   -0.6207
            10  C2y C    -3.0138    1.0000
            11  C1x C    -2.5414    0.7345
            12  C1c C    -2.0690   -0.0690
            13  C1x C    -4.4000   -0.3517
            14  C1b C    -4.8690    0.4552
            15  C1a C    -2.9966    1.5069
            16  C2b C    -1.6069    0.2069
            17  C1a C    -2.0655   -0.6000
            18  C1d C    -5.3345    0.1862
            19  C2b C    -1.1414   -0.0586
            20  C6a C    -5.7586    0.5172
            21  C1a C    -5.6035   -0.2759
            22  O1a O    -5.0655   -0.2759
            23  C1y C    -0.6759    0.2138
            24  O6a O    -5.7517    1.0138
            25  O6a O    -6.2483    0.3138
            26  O2x O    -0.2069   -0.0517
            27  C1x C    -0.5138    0.7655
            28  C1z C     0.2138    0.2069
            29  C1x C     0.0448    0.7655
            30  O2x O     0.6793    0.4759
            31  C1x C     0.2138   -0.3310
            32  C1y C     1.1448    0.2069
            33  C1x C     0.6793   -0.6000
            34  C1y C     1.1448   -0.3310
            35  C1y C     1.6138    0.4759
            36  O2x O     1.6138   -0.6000
            37  C2y C     2.0759    0.2069
            38  O1a O     1.6138    1.0138
            39  C1y C     2.0759   -0.3310
            40  C2a C     2.5414    0.4759
            41  C1c C     2.5414   -0.6000
            42  C1b C     3.1345   -0.3586
            43  O1a O     2.5414   -1.1345
            44  C1c C     3.7103   -0.6000
            45  C1y C     4.1724   -0.3310
            46  C1a C     3.7103   -1.1345
            47  O2x O     4.6379   -0.6000
            48  C1y C     4.1724    0.2069
            49  C1z C     5.1034   -0.3310
            50  C1x C     4.6379    0.4759
            51  C1a C     3.7103    0.4759
            52  C1x C     5.1034    0.2069
            53  C1x C     5.0966   -0.8586
            54  O2x O     5.5655   -0.0552
            55  C1x C     5.5621   -1.1276
            56  C1x C     6.0276   -0.3241
            57  C1x C     6.0276   -0.8621
BOND        63
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 2
            10    6  11 1
            11    6  12 1
            12    7  13 1
            13    7  14 1
            14   10  15 1
            15   12  16 1
            16   12  17 1 #Up
            17   14  18 1
            18   16  19 2
            19   18  20 1
            20   18  21 1 #Down
            21   18  22 1 #Up
            22   19  23 1
            23   20  24 1
            24   20  25 2
            25   23  26 1
            26   23  27 1
            27   28  26 1 #Down
            28   27  29 1
            29   28  30 1
            30   28  31 1
            31   30  32 1
            32   31  33 1
            33   32  34 1
            34   32  35 1
            35   34  36 1
            36   35  37 1
            37   35  38 1 #Down
            38   36  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   41  43 1 #Down
            43   42  44 1
            44   44  45 1
            45   44  46 1 #Up
            46   45  47 1
            47   45  48 1
            48   47  49 1
            49   48  50 1
            50   48  51 1 #Down
            51   49  52 1
            52   49  53 1 #Down
            53   49  54 1 #Up
            54   53  55 1
            55   54  56 1
            56   55  57 1
            57    8  13 1
            58   10  11 1
            59   28  29 1
            60   33  34 1
            61   37  39 1
            62   50  52 1
            63   56  57 1


entry: C01946
name: --- - Oleandomycin - Amimycin - Landomycin - Matromycin - Romicil
formula: C35H61NO12
kcf:
ATOM        48
            1   C1z C    23.5055  -12.4797
            2   C1x C    23.4937  -11.0541
            3   O2x O    24.7191  -11.7728
            4   C1x C    23.5055  -13.8816
            5   C5x C    22.2921  -11.7728
            6   C1y C    24.7249  -14.5709
            7   C1y C    21.0845  -12.4797
            8   O5x O    22.2921  -10.3826
            9   C1y C    24.7249  -15.9729
            10  C1a C    25.9267  -13.8757
            11  C1y C    21.0845  -13.8816
            12  C1a C    19.8709  -11.7728
            13  C1y C    23.5055  -16.6738
            14  O2a O    25.9207  -16.6738
            15  C1y C    19.8709  -14.5709
            16  O1a O    22.2921  -14.5709
            17  C1y C    23.5055  -18.0700
            18  C1a C    22.6421  -15.6229
            19  C1y C    27.3287  -16.6444
            20  C1y C    19.8709  -15.9729
            21  C1a C    18.6634  -13.8757
            22  O2a O    24.7249  -18.7651
            23  C1y C    22.2921  -18.7651
            24  C1y C    28.0060  -15.4250
            25  O2x O    28.0474  -17.8402
            26  O7x O    21.0845  -16.6738
            27  C1a C    18.6575  -16.6798
            28  C1y C    25.9325  -19.4602
            29  C7x C    21.0845  -18.0700
            30  C1a C    22.2921  -20.1611
            31  C1y C    29.4022  -15.4014
            32  O1a O    27.2755  -14.2174
            33  C1y C    29.4374  -17.8166
            34  C1x C    25.9325  -20.8680
            35  O2x O    27.1401  -18.7651
            36  O7x O    19.8709  -18.7651
            37  C1x C    30.1149  -16.5973
            38  N1c N    30.0796  -14.1820
            39  C1a C    30.8394  -18.2584
            40  C1y C    27.1401  -21.5573
            41  C1y C    28.3477  -19.4602
            42  C1a C    29.3491  -12.9862
            43  C1a C    31.4698  -14.2285
            44  C1y C    28.3477  -20.8680
            45  O2a O    27.1461  -22.9534
            46  C1a C    29.5553  -18.7651
            47  O1a O    29.5553  -21.5573
            48  C1a C    25.9385  -23.6543
BOND        51
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     1   5 1
            5     4   6 1
            6     5   7 1
            7     5   8 2
            8     6   9 1
            9     6  10 1 #Down
            10    7  11 1
            11    7  12 1 #Up
            12    9  13 1
            13    9  14 1 #Down
            14   11  15 1
            15   11  16 1 #Up
            16   13  17 1
            17   13  18 1 #Down
            18   19  14 1 #Up
            19   15  20 1
            20   15  21 1 #Down
            21   17  22 1 #Down
            22   17  23 1
            23   19  24 1
            24   19  25 1
            25   20  26 1
            26   20  27 1 #Down
            27   28  22 1 #Down
            28   23  29 1
            29   23  30 1 #Up
            30   24  31 1
            31   24  32 1 #Down
            32   25  33 1
            33   28  34 1
            34   28  35 1
            35   29  36 2
            36   31  37 1
            37   31  38 1 #Up
            38   33  39 1 #Up
            39   34  40 1
            40   35  41 1
            41   38  42 1
            42   38  43 1
            43   40  44 1
            44   40  45 1 #Up
            45   41  46 1 #Up
            46   44  47 1 #Down
            47   45  48 1
            48    2   3 1
            49   26  29 1
            50   33  37 1
            51   41  44 1


entry: C01948
name: --- - Pentadecanal
formula: C15H30O
kcf:
ATOM        16
            1   C1b C    15.9141  -14.2119
            2   C1b C    17.1259  -14.9081
            3   C1b C    14.6955  -14.9081
            4   C1b C    18.3445  -14.2119
            5   C1b C    13.4836  -14.2119
            6   C1b C    19.5564  -14.9081
            7   C1b C    12.2715  -14.9081
            8   C1b C    20.7685  -14.2119
            9   C1b C    11.0531  -14.2119
            10  C1b C    21.9869  -14.9081
            11  C1b C     9.8410  -14.9081
            12  C1b C    23.1990  -14.2119
            13  C1b C     8.6289  -14.2119
            14  C4a C    24.4111  -14.9081
            15  C1a C     7.4105  -14.9081
            16  O4a O    25.6295  -14.2119
BOND        15
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 2


entry: C01949
name: --- - Pentan-2-one - 2-Pentanone - Methyl propyl ketone
formula: C5H10O
kcf:
ATOM        6
            1   C1b C    16.5306  -15.6354
            2   C5a C    17.7400  -14.9341
            3   C1b C    15.3148  -14.9341
            4   C1a C    18.9495  -15.6354
            5   O5a O    17.7400  -13.6018
            6   C1a C    14.1053  -15.6354
BOND        5
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1


entry: C01950
name: --- - Picolinamide
formula: C6H6N2O
kcf:
ATOM        9
            1   C8y C    16.8790  -14.6186
            2   C8x C    15.5923  -15.3703
            3   N5x N    16.8790  -13.1289
            4   C5a C    18.1587  -15.3499
            5   C8x C    14.3125  -14.6186
            6   C8x C    15.5923  -12.3908
            7   N1a N    18.1587  -17.0363
            8   O5a O    19.1385  -14.3407
            9   C8x C    14.3125  -13.1289
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 2
            8     5   9 1
            9     6   9 2


entry: C01951
name: --- - Piperitenone
formula: C10H14O
kcf:
ATOM        11
            1   C2y C    15.8758  -15.6269
            2   C5x C    17.0990  -14.9159
            3   C1x C    14.6718  -14.9159
            4   C2c C    15.8758  -17.0230
            5   C2x C    17.0990  -13.5070
            6   O5x O    18.3096  -15.6141
            7   C1x C    14.6718  -13.5070
            8   C1a C    14.6655  -17.7146
            9   C1a C    17.0799  -17.7211
            10  C2y C    15.8758  -12.8089
            11  C1a C    15.8758  -11.4193
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 2
            10   10  11 1
            11    7  10 1


entry: C01952
name: --- - Polyarginine
formula: C12H26N8O3(C6H12N4O)n
kcf:
ATOM        34
            1   C1c C    -0.2759   -0.1897
            2   C5a C    -0.2793   -1.0103
            3   N1b N    -1.3724   -0.1862
            4   C1b C     0.3897    0.2966
            5   N1b N     1.0414   -1.6759
            6   O5a O    -0.9552   -1.4828
            7   C5a C    -2.4931   -1.1414
            8   C1b C     0.3897    1.1207
            9   C1c C     1.7759   -2.0448
            10  C1c C    -3.1379   -0.6448
            11  O5a O    -2.1966   -1.9069
            12  C1b C     1.1621    1.4000
            13  C1b C     2.4414   -1.5552
            14  C6a C     1.7759   -2.8655
            15  C1b C    -3.1552    0.2034
            16  N1a N    -3.8517   -1.1310
            17  N1b N     1.3035    2.2034
            18  C1b C     2.4414   -0.7310
            19  O6a O     1.1000   -3.3379
            20  O6a O     2.5483   -3.1379
            21  C1b C    -3.7759    0.6828
            22  C2c C     2.1241    2.3345
            23  C1b C     3.2103   -0.4552
            24  C1b C    -3.5276    1.4655
            25  N1a N     2.4138    3.0793
            26  N2a N     2.6586    1.6862
            27  N1b N     3.3517    0.3517
            28  N1b N    -4.0793    2.0655
            29  C2c C     4.1724    0.4828
            30  C2c C    -3.6828    2.8000
            31  N1a N     4.4621    1.2276
            32  N2a N     4.7103   -0.1690
            33  N1a N    -4.0966    3.4828
            34  N2a N    -2.9310    2.7828
BOND        33
            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     9   5 1 #Up
            9     7  10 1
            10    7  11 2
            11    8  12 1
            12    9  13 1
            13    9  14 1
            14   10  15 1
            15   10  16 1 #Up
            16   12  17 1
            17   13  18 1
            18   14  19 1
            19   14  20 2
            20   15  21 1
            21   17  22 1
            22   18  23 1
            23   21  24 1
            24   22  25 1
            25   22  26 2
            26   23  27 1
            27   24  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 1
            31   29  32 2
            32   30  33 1
            33   30  34 2


entry: C01953
name: --- - Pregnenolone - 5-Pregnen-3beta-ol-20-one - 3beta-Hydroxypregn-5-en-20-one
formula: C21H32O2
kcf:
ATOM        23
            1   C1y C    22.9049  -19.0687
            2   C1y C    24.0801  -19.7482
            3   C1z C    21.7419  -19.7542
            4   C1x C    22.8926  -17.7100
            5   C1y C    25.2613  -19.0565
            6   C1x C    24.0923  -21.1070
            7   C2y C    21.7419  -21.1007
            8   C1x C    20.5729  -19.0932
            9   C1x C    24.0739  -17.0183
            10  C1z C    25.2676  -17.6978
            11  C1x C    27.6237  -19.0687
            12  C2x C    22.9170  -21.7803
            13  C1x C    20.5729  -21.7803
            14  C1x C    19.4161  -19.7542
            15  C1y C    26.4488  -17.0123
            16  C1x C    27.6300  -17.7038
            17  C1y C    19.4161  -21.1007
            18  C5a C    26.4488  -15.6413
            19  O1a O    18.2654  -21.7619
            20  C1a C    25.2981  -14.8330
            21  O5a O    27.6056  -14.8330
            22  C1a C    21.7419  -18.3492
            23  C1a C    25.2676  -16.2928
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14   10  15 1
            15   11  16 1
            16   13  17 1
            17   15  18 1
            18   17  19 1 #Up
            19   18  20 1
            20   18  21 2
            21    7  12 2
            22    9  10 1
            23   14  17 1
            24   15  16 1
            25    3  22 1 #Up
            26   10  23 1 #Up


entry: C01956
name: --- - Pyrazinamide - Pyrazinoic acid amide
formula: C5H5N3O
kcf:
ATOM        9
            1   C8y C    16.5851  -14.5401
            2   C8x C    16.5851  -15.9475
            3   N5x N    15.3632  -13.8427
            4   C5a C    17.7880  -13.8427
            5   N5x N    15.3632  -16.6577
            6   C8x C    14.1604  -14.5401
            7   N1a N    18.9971  -14.5336
            8   O5a O    17.7880  -12.5180
            9   C8x C    14.1604  -15.9475
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: C01957
name: --- - Secologanate
formula: C16H22O10
kcf:
ATOM        26
            1   C1y C     8.2786   -5.8286
            2   C1y C     8.2786   -5.0182
            3   C1y C     8.9751   -6.2389
            4   C2b C     7.5820   -6.2286
            5   C2y C     8.9751   -4.6148
            6   C1b C     7.5820   -4.6148
            7   O2a O     9.5544   -7.1699
            8   O2x O     9.6786   -5.8286
            9   C2a C     6.8889   -5.8217
            10  C2x C     9.6786   -5.0182
            11  C6a C     8.9717   -3.8148
            12  C4a C     6.8889   -5.0182
            13  C1y C     8.5268   -7.6665
            14  O6a O     9.6682   -3.4113
            15  O6a O     8.2717   -3.4148
            16  O4a O     6.1958   -4.6148
            17  O2x O     7.8303   -7.2630
            18  C1y C     8.5268   -8.4665
            19  C1y C     7.1337   -7.6665
            20  C1y C     7.8303   -8.8734
            21  O1a O     9.2268   -8.8734
            22  C1y C     7.1337   -8.4665
            23  C1b C     6.4441   -7.2630
            24  O1a O     7.8303   -9.6734
            25  O1a O     6.4441   -8.8734
            26  O1a O     5.8268   -7.7803
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 #Up
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12   13   7 1 #Up
            13   11  14 1
            14   11  15 2
            15   12  16 2
            16   13  17 1
            17   13  18 1
            18   17  19 1
            19   18  20 1
            20   18  21 1 #Down
            21   19  22 1
            22   19  23 1 #Up
            23   20  24 1 #Up
            24   22  25 1 #Down
            25   23  26 1
            26    8  10 1
            27   20  22 1


entry: C01958
name: --- - Steryl ester - Sterol ester
formula: C18H27O2R
kcf:
ATOM        21
            1   C1y C    17.8533  -14.2507
            2   C1y C    19.0770  -14.9484
            3   C1y C    16.6485  -14.9611
            4   C1x C    17.8406  -12.8369
            5   C1y C    20.2945  -14.2382
            6   C1x C    19.0835  -16.3622
            7   C1y C    16.6485  -16.3560
            8   C1x C    15.4374  -14.2698
            9   C1x C    19.0643  -12.1267
            10  C1y C    20.3009  -12.8242
            11  C1x C    21.6387  -14.6692
            12  C1x C    17.8660  -17.0535
            13  C1x C    15.4374  -17.0597
            14  C1x C    14.2453  -14.9611
            15  C1x C    21.6514  -12.3930
            16  C1x C    22.4630  -13.5470
            17  C1y C    14.2453  -16.3560
            18  O7a O    13.0470  -17.0408
            19  C7a C    11.8550  -16.3433
            20  O7a O    11.8613  -14.9611
            21  R   R    10.6565  -17.0281
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14   10  15 1
            15   11  16 1
            16   13  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 2
            20   19  21 1
            21    7  12 1
            22    9  10 1
            23   14  17 1
            24   15  16 1


entry: C01959
name: --- - Taurocyamine
formula: C3H9N3O3S
kcf:
ATOM        10
            1   S4a S    28.1282  -26.6880
            2   C1b C    26.8696  -26.6946
            3   O1d O    29.5337  -26.6880
            4   O3c O    28.1282  -25.2827
            5   O3c O    28.1282  -28.0870
            6   C1b C    25.6575  -25.9919
            7   N1b N    24.3054  -26.6946
            8   C2c C    23.0870  -25.9919
            9   N1a N    23.0870  -24.5928
            10  N2a N    21.8750  -26.6946
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     8   9 1
            9     8  10 2


entry: C01960
name: --- - Tetrapeptide
formula: C8H10N4O5R4
kcf:
ATOM        21
            1   C5a C    -0.8966    0.2000
            2   C1c C    -1.5552   -0.1793
            3   N1b N     0.2414   -0.1966
            4   O5a O    -0.8966    0.9517
            5   N1b N    -2.2103    0.2000
            6   R   R    -1.5552   -0.9414
            7   C1c C     0.9000    0.1828
            8   C5a C    -3.3862   -0.2862
            9   C5a C     1.5552   -0.1966
            10  R   R     0.9000    0.9345
            11  C1c C    -4.0448    0.0897
            12  O5a O    -3.3862   -1.0448
            13  N1b N     2.6034    0.3034
            14  O5a O     1.5552   -0.9552
            15  N1a N    -4.7000   -0.2862
            16  R   R    -4.0448    0.8483
            17  C1c C     3.2621   -0.0759
            18  C6a C     3.9138    0.3034
            19  R   R     3.2621   -0.8345
            20  O6a O     3.9138    1.0586
            21  O6a O     4.5724   -0.0759
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     5   8 1
            8     7   9 1
            9     7  10 1
            10    8  11 1
            11    8  12 2
            12    9  13 1
            13    9  14 2
            14   11  15 1
            15   11  16 1
            16   13  17 1
            17   17  18 1
            18   17  19 1
            19   18  20 1
            20   18  21 2


entry: C01961
name: --- - Thalassemine - L-Thalassemine
formula: C8H19N4O6P
kcf:
ATOM        19
            1   O2b O    16.7436  -15.9687
            2   C1b C    17.9466  -16.6776
            3   C1b C    19.1622  -15.9904
            4   N1b N    20.3651  -16.6994
            5   C2c C    21.5806  -16.0120
            6   N1a N    22.7838  -16.7212
            7   N2a N    21.5932  -14.7479
            8   P1b P    15.3418  -15.9578
            9   O1c O    15.3418  -17.3542
            10  O3b O    15.3418  -14.5614
            11  O2b O    13.9454  -15.9578
            12  C1b C    13.9497  -14.5614
            13  C1c C    12.7426  -13.8593
            14  C6a C    12.7469  -12.4630
            15  O6a O    13.9479  -11.7745
            16  O6a O    11.5326  -11.7570
            17  N1c N    11.5238  -14.5580
            18  C1a C    10.3298  -13.8639
            19  C1a C    11.5194  -16.0165
BOND        18
            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     8   9 1
            9     8  10 2
            10    8  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 2
            16   13  17 1 #Down
            17   17  18 1
            18   17  19 1


entry: C01962
name: --- - Thiocysteine
formula: C3H7NO2S2
kcf:
ATOM        8
            1   S1a S    12.5062  -12.3202
            2   S3a S    11.2995  -13.0198
            3   C1b C    10.0812  -12.3202
            4   C1c C     8.8687  -13.0198
            5   C6a C     7.6562  -12.3202
            6   N1a N     8.8687  -14.4189
            7   O6a O     6.4379  -13.0198
            8   O6a O     7.6562  -10.9211
BOND        7
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     4   6 1 #Down
            6     5   7 1
            7     5   8 2


