# compounds

entry: C15536
name: --- - Dihydromonacolin L
formula: C19H30O3
kcf:
ATOM        22
            1   C1y C    21.4200  -16.7300
            2   C2x C    21.4200  -18.1300
            3   C2x C    22.6100  -18.8300
            4   C1y C    23.8700  -18.1300
            5   C1y C    23.8700  -16.7300
            6   C1y C    22.6100  -16.0300
            7   C1x C    25.0600  -18.8300
            8   C1y C    26.2500  -18.1300
            9   C1x C    26.2500  -16.7300
            10  C1x C    25.0600  -16.0300
            11  C1a C    27.4400  -18.8300
            12  C1a C    20.2300  -16.0300
            13  C1b C    22.6100  -14.6300
            14  C1b C    21.4200  -13.9300
            15  C1y C    21.4200  -12.5300
            16  C1x C    22.6100  -11.8300
            17  C1y C    22.6100  -10.4300
            18  C1x C    21.4200   -9.7300
            19  C7x C    20.1600  -10.4300
            20  O7x O    20.1600  -11.8300
            21  O7x O    18.9700   -9.7300
            22  O1a O    23.8000   -9.7300
BOND        24
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            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 1 #Up
            13    1  12 1 #Down
            14    6  13 1 #Down
            15   13  14 1
            16   15  14 1 #Up
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   15  20 1
            23   19  21 2
            24   17  22 1 #Down


entry: C15537
name: --- - Taxuyunnanin C
formula: C28H40O8
kcf:
ATOM        36
            1   C1y C    30.3929  -20.4987
            2   C2y C    31.4850  -21.1203
            3   C1y C    29.6204  -21.3525
            4   C1z C    30.3929  -19.2377
            5   C1y C    32.5770  -20.4987
            6   C2a C    31.4737  -22.4831
            7   C1y C    27.1830  -21.3356
            8   C1x C    28.7430  -18.1853
            9   C1x C    31.4850  -18.6158
            10  C1a C    30.4778  -17.9757
            11  O7a O    33.6406  -21.2165
            12  C1x C    32.5770  -19.2377
            13  C1z C    27.1830  -20.0680
            14  C1y C    26.0909  -21.9686
            15  C1y C    26.0966  -18.1909
            16  C2y C    26.0909  -19.4462
            17  C1a C    28.2411  -19.1075
            18  C1a C    28.2965  -20.6290
            19  C1x C    24.9992  -21.3356
            20  C2y C    24.9992  -20.0680
            21  C1a C    23.9140  -19.4462
            22  C7a C    34.9253  -20.5902
            23  C1a C    36.0843  -21.3722
            24  O7a O    34.9539  -19.1832
            25  O7a O    25.1191  -17.2110
            26  C7a C    25.1191  -15.8110
            27  C1a C    26.3357  -15.1085
            28  O7a O    23.9187  -15.1180
            29  O7a O    26.0906  -23.3799
            30  C7a C    24.8926  -24.0713
            31  C1a C    23.7046  -23.3851
            32  O7a O    24.8922  -25.4797
            33  O7a O    29.6204  -22.7525
            34  C7a C    30.6103  -23.7424
            35  C1a C    32.0866  -23.7342
            36  O7a O    30.2498  -25.0880
BOND        38
            1     1   4 1
            2     2   5 1
            3     2   6 2
            4     3   7 1
            5     4   8 1
            6     4   9 1
            7     4  10 1 #Up
            8     5  11 1 #Down
            9     5  12 1
            10    7  13 1
            11    7  14 1
            12    8  15 1
            13   13  16 1
            14   13  17 1
            15   13  18 1
            16   14  19 1
            17   16  20 2
            18   20  21 1
            19    9  12 1
            20   15  16 1
            21   19  20 1
            22    1   2 1
            23    1   3 1
            24   11  22 1
            25   22  23 1
            26   22  24 2
            27   15  25 1 #Up
            28   25  26 1
            29   26  27 1
            30   26  28 2
            31   14  29 1 #Up
            32   29  30 1
            33   30  31 1
            34   30  32 2
            35    3  33 1 #Down
            36   33  34 1
            37   34  35 1
            38   34  36 2


entry: C15538
name: --- - 10-Desacetyltaxuyunnanin C
formula: C26H38O7
kcf:
ATOM        33
            1   C1y C    29.3137  -20.4090
            2   C2y C    30.4048  -21.0300
            3   C1y C    28.5419  -21.2620
            4   C1z C    29.3137  -19.1492
            5   C1y C    31.4957  -20.4090
            6   C2a C    30.3935  -22.3915
            7   C1y C    26.1069  -21.2451
            8   C1x C    27.6654  -18.0978
            9   C1x C    30.4048  -18.5279
            10  C1a C    29.3985  -17.8884
            11  O7a O    32.5583  -21.1261
            12  C1x C    31.4957  -19.1492
            13  C1z C    26.1069  -19.9787
            14  C1y C    25.0158  -21.8775
            15  C1y C    25.0215  -18.1034
            16  C2y C    25.0158  -19.3575
            17  C1a C    27.1640  -19.0191
            18  C1a C    27.2193  -20.5392
            19  C1x C    23.9252  -21.2451
            20  C2y C    23.9252  -19.9787
            21  C1a C    22.8410  -19.3575
            22  C7a C    33.8417  -20.5004
            23  C1a C    34.9996  -21.2817
            24  O7a O    33.8703  -19.0948
            25  O1a O    24.0450  -17.1245
            26  O7a O    25.0155  -23.2874
            27  C7a C    23.8187  -23.9782
            28  C1a C    22.6318  -23.2926
            29  O7a O    23.8183  -25.3852
            30  O7a O    28.5419  -22.6606
            31  C7a C    29.5309  -23.6496
            32  C1a C    31.0058  -23.6414
            33  O7a O    29.1707  -24.9939
BOND        35
            1     1   4 1
            2     2   5 1
            3     2   6 2
            4     3   7 1
            5     4   8 1
            6     4   9 1
            7     4  10 1 #Up
            8     5  11 1 #Down
            9     5  12 1
            10    7  13 1
            11    7  14 1
            12    8  15 1
            13   13  16 1
            14   13  17 1
            15   13  18 1
            16   14  19 1
            17   16  20 2
            18   20  21 1
            19    9  12 1
            20   15  16 1
            21   19  20 1
            22    1   2 1
            23    1   3 1
            24   11  22 1
            25   22  23 1
            26   22  24 2
            27   15  25 1 #Up
            28   14  26 1 #Up
            29   26  27 1
            30   27  28 1
            31   27  29 2
            32    3  30 1 #Down
            33   30  31 1
            34   31  32 1
            35   31  33 2


entry: C15539
name: --- - Anthocyanidin 3-O-beta-D-glucoside
formula: C21H20O10R
kcf:
ATOM        32
            1   C8y C    28.7987  -18.1294
            2   C8y C    28.7928  -19.5301
            3   C8y C    30.0185  -17.4291
            4   O2x O    27.5907  -17.4174 #+
            5   O2a O    29.8958  -20.1661
            6   C8x C    27.5790  -20.2245
            7   C8x C    31.2323  -18.1352
            8   C8x C    30.0185  -16.0227
            9   C8y C    26.3709  -18.1177
            10  C1y C    31.2089  -20.9365
            11  C8y C    26.3650  -19.5184
            12  C8y C    32.4520  -17.4348
            13  C8x C    31.2382  -15.3224
            14  C8x C    25.1570  -17.4117
            15  O2x O    31.2089  -22.3312
            16  C1y C    32.4229  -20.2361
            17  C8y C    25.1570  -20.2187
            18  C8y C    32.4578  -16.0284
            19  R   R    33.6601  -18.1352
            20  C8y C    23.9431  -18.1177
            21  C1y C    32.4229  -23.0315
            22  C1y C    33.6250  -20.9365
            23  O1a O    32.4229  -18.9814
            24  C8x C    23.9431  -19.5184
            25  O1a O    25.1570  -21.6134
            26  O1a O    33.6658  -15.3340
            27  O1a O    22.7351  -17.4233
            28  C1y C    33.6250  -22.3312
            29  C1b C    32.4229  -24.4264
            30  O1a O    34.8388  -20.2361
            31  O1a O    34.8388  -23.0258
            32  O1a O    31.2148  -25.1268
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9    10   5 1 #Up
            10    6  11 1
            11    7  12 1
            12    8  13 2
            13    9  14 1
            14   10  15 1
            15   10  16 1
            16   11  17 1
            17   12  18 2
            18   12  19 1
            19   14  20 2
            20   15  21 1
            21   16  22 1
            22   16  23 1 #Down
            23   17  24 2
            24   17  25 1
            25   18  26 1
            26   20  27 1
            27   21  28 1
            28   21  29 1 #Up
            29   22  30 1 #Up
            30   28  31 1 #Down
            31   29  32 1
            32    9  11 2
            33   13  18 1
            34   20  24 1
            35   22  28 1


entry: C15540
name: --- - Anthocyanidin 3-O-(6-O-malonyl-beta-D-glucoside)
formula: C24H22O13R
kcf:
ATOM        38
            1   C8y C    28.8112  -18.1113
            2   C8y C    28.8053  -19.5160
            3   C8y C    30.0345  -17.4090
            4   O2x O    27.5997  -17.3973 #+
            5   O2a O    29.9114  -20.1539
            6   C8x C    27.5880  -20.2124
            7   C8x C    31.2518  -18.1171
            8   C8x C    30.0345  -15.9986
            9   C8y C    26.3764  -18.0996
            10  C1y C    31.2283  -20.9265
            11  C8y C    26.3705  -19.5043
            12  C8y C    32.4750  -17.4147
            13  C8x C    31.2577  -15.2963
            14  C8x C    25.1591  -17.3916
            15  O2x O    31.2283  -22.3252
            16  C1y C    32.4458  -20.2241
            17  C8y C    25.1591  -20.2066
            18  C8y C    32.4808  -16.0043
            19  R   R    33.6865  -18.1171
            20  C8y C    23.9417  -18.0996
            21  C1y C    32.4458  -23.0275
            22  C1y C    33.6513  -20.9265
            23  O1a O    32.4458  -18.9658
            24  C8x C    23.9417  -19.5043
            25  O1a O    25.1591  -21.6053
            26  O1a O    33.6922  -15.3079
            27  O1a O    22.7302  -17.4032
            28  C1y C    33.6513  -22.3252
            29  C1b C    32.4458  -24.4264
            30  O1a O    34.8686  -20.2241
            31  O1a O    34.8686  -23.0218
            32  O7a O    31.2342  -25.1288
            33  C7a C    30.0104  -24.4251
            34  C1b C    28.8119  -25.1200
            35  O7a O    30.0080  -23.0302
            36  C6a C    27.6236  -24.4368
            37  O6a O    26.4352  -25.1259
            38  O6a O    27.6210  -23.0303
BOND        41
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9    10   5 1 #Up
            10    6  11 1
            11    7  12 1
            12    8  13 2
            13    9  14 1
            14   10  15 1
            15   10  16 1
            16   11  17 1
            17   12  18 2
            18   12  19 1
            19   14  20 2
            20   15  21 1
            21   16  22 1
            22   16  23 1 #Down
            23   17  24 2
            24   17  25 1
            25   18  26 1
            26   20  27 1
            27   21  28 1
            28   21  29 1 #Up
            29   22  30 1 #Up
            30   28  31 1 #Down
            31   29  32 1
            32    9  11 2
            33   13  18 1
            34   20  24 1
            35   22  28 1
            36   32  33 1
            37   33  34 1
            38   33  35 2
            39   34  36 1
            40   36  37 1
            41   36  38 2


entry: C15541
name: --- - NDP-glucose - NDP-D-glucose
formula: C11H21O15P2R
kcf:
ATOM        29
            1   C1y C    34.1636  -19.0118
            2   R   R    35.5103  -18.5710
            3   O2x O    33.0762  -18.2063
            4   C1y C    33.7521  -20.3819
            5   C1y C    31.9294  -19.0410
            6   C1y C    32.3527  -20.3819
            7   O1a O    34.5751  -21.5101
            8   C1b C    30.5944  -18.6118
            9   O1a O    31.5179  -21.5043
            10  O2b O    29.6006  -19.5882
            11  P1b P    28.2012  -19.5882
            12  O2c O    26.8018  -19.5882
            13  O1c O    28.1954  -20.9874
            14  O3b O    28.1954  -18.1886
            15  P1b P    25.4082  -19.5823
            16  O2b O    24.0030  -19.5823
            17  O1c O    25.3965  -20.9757
            18  O3b O    25.3965  -18.1829
            19  C1y C    22.7917  -20.2756
            20  O2x O    21.5864  -19.5823
            21  C1y C    22.7917  -21.6748
            22  C1y C    20.3753  -20.2756
            23  C1y C    21.5864  -22.3753
            24  O1a O    24.0030  -22.3753
            25  C1y C    20.3753  -21.6748
            26  C1b C    19.1640  -19.5823
            27  O1a O    21.5864  -23.7747
            28  O1a O    19.1640  -22.3753
            29  O1a O    17.9602  -20.2756
BOND        30
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     3   5 1
            5     4   6 1
            6     4   7 1 #Down
            7     5   8 1 #Up
            8     6   9 1 #Down
            9     8  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   15  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   19  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 1 #Down
            24   22  25 1
            25   22  26 1 #Up
            26   23  27 1 #Up
            27   25  28 1 #Down
            28   26  29 1
            29    5   6 1
            30   23  25 1


entry: C15542
name: --- - D-Mannosyl-1-phosphoundecaprenol
formula: C61H101O9P
kcf:
ATOM        71
            1   C1y C    21.7375  -19.9289
            2   C1y C    21.7375  -21.3170
            3   O2x O    22.9347  -19.2349
            4   C1b C    20.5344  -19.2349
            5   C1y C    22.9347  -22.0110
            6   O1a O    20.5344  -22.0110
            7   C1y C    24.1433  -19.9289
            8   O1a O    19.4818  -20.1373
            9   C1y C    24.1433  -21.3170
            10  O1a O    22.9347  -23.3990
            11  O2b O    25.3405  -19.2349
            12  O1a O    25.3405  -22.0110
            13  C2b C    30.9525  -19.2101
            14  C2c C    32.1541  -18.5161
            15  C1b C    33.3557  -19.2101
            16  C1b C    29.7508  -18.5161
            17  O2b O    28.5212  -19.2521
            18  C1a C    32.1541  -17.1287
            19  C1b C    34.5575  -18.5161
            20  C2b C    35.7592  -19.2101
            21  C2c C    36.9607  -18.5161
            22  C1a C    38.1624  -19.2101
            23  P1b P    26.9163  -19.2313
            24  O1c O    26.9175  -17.9007
            25  O3b O    26.9175  -20.5555
            26  C1a C    36.9605  -17.1368
            27  C2b C    30.9525  -19.2101
            28  C2c C    32.1541  -18.5161
            29  C1b C    33.3557  -19.2101
            30  C1b C    29.7508  -18.5161
            31  C1a C    32.1541  -17.1287
            32  C2b C    30.9525  -19.2101
            33  C2c C    32.1541  -18.5161
            34  C1b C    33.3557  -19.2101
            35  C1b C    29.7508  -18.5161
            36  C1a C    32.1541  -17.1287
            37  C2b C    30.9525  -19.2101
            38  C2c C    32.1541  -18.5161
            39  C1b C    33.3557  -19.2101
            40  C1b C    29.7508  -18.5161
            41  C1a C    32.1541  -17.1287
            42  C2b C    30.9525  -19.2101
            43  C2c C    32.1541  -18.5161
            44  C1b C    33.3557  -19.2101
            45  C1b C    29.7508  -18.5161
            46  C1a C    32.1541  -17.1287
            47  C2b C    30.9525  -19.2101
            48  C2c C    32.1541  -18.5161
            49  C1b C    33.3557  -19.2101
            50  C1b C    29.7508  -18.5161
            51  C1a C    32.1541  -17.1287
            52  C2b C    30.9525  -19.2101
            53  C2c C    32.1541  -18.5161
            54  C1b C    33.3557  -19.2101
            55  C1b C    29.7508  -18.5161
            56  C1a C    32.1541  -17.1287
            57  C2b C    30.9525  -19.2101
            58  C2c C    32.1541  -18.5161
            59  C1b C    33.3557  -19.2101
            60  C1b C    29.7508  -18.5161
            61  C1a C    32.1541  -17.1287
            62  C2b C    30.9525  -19.2101
            63  C2c C    32.1541  -18.5161
            64  C1b C    33.3557  -19.2101
            65  C1b C    29.7508  -18.5161
            66  C1a C    32.1541  -17.1287
            67  C2b C    30.9525  -19.2101
            68  C2c C    32.1541  -18.5161
            69  C1b C    33.3557  -19.2101
            70  C1b C    29.7508  -18.5161
            71  C1a C    32.1541  -17.1287
BOND        71
            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 #Either
            11    9  12 1 #Up
            12    7   9 1
            13   20  21 2
            14   21  22 1
            15   19  20 1
            16   23  17 1
            17   23  24 1
            18   23  25 2
            19   21  26 1
            20   11  23 1
            21   15  19 1
            22   14  18 1
            23   13  14 2
            24   13  16 1
            25   14  15 1
            26   16  29 1
            27   28  31 1
            28   27  28 2
            29   27  30 1
            30   28  29 1
            31   30  34 1
            32   33  36 1
            33   32  33 2
            34   32  35 1
            35   33  34 1
            36   35  39 1
            37   38  41 1
            38   37  38 2
            39   37  40 1
            40   38  39 1
            41   40  44 1
            42   43  46 1
            43   42  43 2
            44   42  45 1
            45   43  44 1
            46   45  49 1
            47   48  51 1
            48   47  48 2
            49   47  50 1
            50   48  49 1
            51   50  54 1
            52   53  56 1
            53   52  53 2
            54   52  55 1
            55   53  54 1
            56   55  59 1
            57   58  61 1
            58   57  58 2
            59   57  60 1
            60   58  59 1
            61   60  64 1
            62   63  66 1
            63   62  63 2
            64   62  65 1
            65   63  64 1
            66   65  69 1
            67   68  71 1
            68   67  68 2
            69   67  70 1
            70   68  69 1
            71   70  17 1


entry: C15543
name: --- - 6-(alpha-D-Mannosyl)-beta-D-mannosyl-R
formula: C12H21O11R
kcf:
ATOM        24
            1   C1y C    30.4693  -15.4540
            2   C1y C    30.4693  -16.7999
            3   C1y C    31.6383  -17.4695
            4   C1y C    32.7931  -16.7999
            5   C1y C    32.7931  -15.4540
            6   O2x O    31.6383  -14.7846
            7   O1a O    29.3106  -17.4700
            8   C1b C    29.3106  -14.7840
            9   O1a O    31.6400  -18.8083
            10  O1a O    33.9526  -17.4685
            11  O2a O    33.9526  -14.7855
            12  O2a O    28.1512  -15.4528
            13  O1a O    28.3926  -19.4436
            14  C1y C    24.6625  -16.1234
            15  C1y C    24.6625  -17.4695
            16  C1y C    25.8246  -18.1389
            17  C1y C    26.9794  -17.4695
            18  C1y C    26.9794  -16.1234
            19  O2x O    25.8246  -15.4540
            20  O1a O    23.4969  -18.1396
            21  C1b C    23.4969  -15.4534
            22  O1a O    25.8263  -19.4779
            23  O1a O    22.3375  -16.1222
            24  R   R    35.2963  -14.7846
BOND        25
            1     3   4 1
            2     4  10 1 #Up
            3     4   5 1
            4     5  11 1 #Up
            5     5   6 1
            6     8  12 1
            7     6   1 1
            8     2   7 1 #Down
            9     1   2 1
            10    1   8 1 #Up
            11    2   3 1
            12   14  15 1
            13   15  16 1
            14   16  17 1
            15   17  18 1
            16   18  19 1
            17   19  14 1
            18   15  20 1 #Down
            19   18  12 1 #Down
            20   14  21 1 #Up
            21   16  22 1 #Up
            22   17  13 1 #Up
            23   21  23 1
            24    3   9 1 #Up
            25   11  24 1


entry: C15544
name: --- - 4-(N-Acetyl-beta-D-glucosaminyl)-beta-D-mannosyl-R
formula: C14H24NO11R
kcf:
ATOM        27
            1   C1y C    24.4300  -17.9900
            2   C1y C    24.4300  -19.3900
            3   O2x O    25.6200  -17.2900
            4   C1b C    23.2400  -17.2900
            5   C1y C    25.6200  -20.0900
            6   C1y C    26.8800  -17.9900
            7   O1a O    22.1200  -18.2000
            8   C1y C    26.8800  -19.3900
            9   O2a O    28.0700  -17.2900
            10  O1a O    28.0700  -20.0900
            11  R   R    29.4700  -17.2900
            12  O1a O    25.6200  -21.4900
            13  C1y C    22.0500  -22.1200
            14  C1y C    20.8600  -22.8200
            15  C1y C    22.0500  -20.7900
            16  N1b N    23.0300  -23.1700
            17  C1y C    19.6700  -22.1200
            18  O1a O    20.8600  -24.1500
            19  O2x O    20.8600  -20.0900
            20  C5a C    24.4300  -23.8700
            21  C1y C    19.6700  -20.7900
            22  O1a O    18.5500  -22.8200
            23  C1a C    25.6900  -23.2400
            24  O5a O    24.4300  -25.5500
            25  C1b C    18.5500  -20.0900
            26  O1a O    17.5000  -21.0000
            27  O2a O    23.2653  -20.0949
BOND        28
            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     5   8 1
            8     6   9 1 #Up
            9     8  10 1 #Up
            10    6   8 1
            11    9  11 1
            12    5  12 1 #Up
            13   13  14 1
            14   13  15 1
            15   13  16 1 #Down
            16   14  17 1
            17   14  18 1 #Up
            18   15  19 1
            19   16  20 1
            20   17  21 1
            21   17  22 1 #Down
            22   20  23 1
            23   20  24 2
            24   21  25 1 #Up
            25   25  26 1
            26   19  21 1
            27   15  27 1 #Up
            28    2  27 1 #Down


entry: C15545
name: --- - cis-Zeatin - (Z)-2-Methyl-4-(1H-purin-6-ylamino)but-2-en-1-ol
formula: C10H13N5O
kcf:
ATOM        16
            1   C8y C    27.8392  -21.6577
            2   C8y C    27.8392  -22.9989
            3   C8y C    26.6748  -20.9990
            4   N5x N    28.9732  -20.9930
            5   N4x N    30.1561  -22.9989
            6   N5x N    26.6748  -23.6755
            7   N5x N    25.5286  -21.6577
            8   N1b N    26.6688  -19.6700
            9   C8x C    30.1561  -21.6577
            10  C8x C    25.5286  -22.9989
            11  C1b C    27.9916  -19.0847
            12  C2b C    28.5831  -17.9751
            13  C2c C    30.0341  -17.9995
            14  C1a C    30.6925  -16.8472
            15  C1b C    30.6987  -19.1458
            16  O1a O    32.0987  -19.1458
BOND        17
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     6  10 2
            10    8  11 1
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   13  15 1
            15    5   9 1
            16    7  10 1
            17   15  16 1


entry: C15546
name: --- - O-beta-D-Glucopyranosyl-cis-zeatin
formula: C16H23N5O6
kcf:
ATOM        27
            1   C8y C    32.4126  -22.3043
            2   C8y C    32.4067  -23.7143
            3   C8y C    33.6246  -21.6168
            4   N5x N    31.0782  -21.8672
            5   N4x N    31.0725  -24.1455
            6   N5x N    33.6246  -24.4135
            7   N5x N    34.8366  -22.3101
            8   N1b N    33.6246  -20.2183
            9   C8x C    30.2566  -23.0093
            10  C8x C    34.8366  -23.7143
            11  C1b C    32.4126  -19.5131
            12  C2b C    32.4126  -18.1149
            13  C2c C    31.2065  -17.4156
            14  C1b C    29.9946  -18.1149
            15  C1a C    31.2065  -16.0172
            16  O2a O    28.7767  -17.4156
            17  C1y C    27.5589  -18.1089
            18  O2x O    26.3527  -17.4156
            19  C1y C    27.5589  -19.5131
            20  C1y C    25.1349  -18.1089
            21  C1y C    26.3527  -20.2124
            22  O1a O    28.7767  -20.2124
            23  C1y C    25.1349  -19.5131
            24  C1b C    23.9287  -17.4097
            25  O1a O    26.3527  -21.6109
            26  O1a O    23.9230  -20.2124
            27  O1a O    22.7226  -18.0973
BOND        29
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     6  10 2
            10    8  11 1
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   17  16 1 #Up
            17   17  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   19  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    5   9 1
            28    7  10 1
            29   21  23 1


entry: C15547
name: --- - 1,4-Dihydroxy-2-naphthoyl-CoA
formula: C32H42N7O19P3S
kcf:
ATOM        62
            1   N4y N    18.7600  -22.1900
            2   C1y C    18.2000  -24.3600
            3   C8y C    16.5200  -22.1900
            4   C8x C    18.7600  -20.8600
            5   O2x O    17.1500  -23.5900
            6   C1y C    17.8500  -25.6200
            7   C8y C    16.5200  -20.8600
            8   N5x N    15.4000  -22.8200
            9   N5x N    17.6400  -20.2300
            10  C1y C    16.1000  -24.3600
            11  C1y C    16.5200  -25.6200
            12  O1a O    18.4800  -26.4600
            13  C8y C    15.4000  -20.2300
            14  C8x C    14.2800  -22.1900
            15  C1b C    14.9100  -24.0100
            16  O2b O    15.8900  -26.5300
            17  N5x N    14.2800  -20.8600
            18  N1a N    15.4000  -19.0400
            19  O2b O    13.2300  -24.9200
            20  P1b P    14.4900  -26.5300
            21  P1b P    11.1300  -24.8500
            22  O1c O    14.5600  -25.2000
            23  O1c O    13.3000  -26.4600
            24  O3b O    14.4900  -27.7900
            25  O2c O    11.1300  -27.6500
            26  O1c O    11.1300  -23.4500
            27  O3b O     9.8700  -24.9200
            28  P1b P    11.1300  -30.3100
            29  O2b O    12.4600  -30.3100
            30  O1c O    11.1300  -31.8500
            31  O3b O     9.8700  -30.3100
            32  C1b C    13.5800  -29.6800
            33  C1d C    14.7000  -30.3100
            34  C1c C    15.7500  -29.6800
            35  C1a C    14.7000  -31.4300
            36  C1a C    14.7000  -29.0500
            37  C5a C    16.8700  -30.3100
            38  O1a O    15.7500  -28.5600
            39  N1b N    17.9900  -29.6800
            40  O5a O    16.8700  -31.5000
            41  C1b C    19.1100  -30.3100
            42  C1b C    20.2300  -29.6800
            43  C5a C    21.3500  -30.3100
            44  N1b N    22.4700  -29.6800
            45  O5a O    21.3500  -31.5700
            46  C1b C    23.5200  -30.3100
            47  C1b C    24.6400  -29.6100
            48  S2a S    25.7600  -30.3100
            49  C8y C    30.7300  -30.3100
            50  C8y C    30.7300  -31.7100
            51  C8y C    29.5400  -29.6100
            52  C8x C    31.9200  -29.6100
            53  C8y C    29.4700  -32.4100
            54  C8x C    31.9200  -32.4100
            55  C8y C    28.2800  -30.3100
            56  O1a O    29.5400  -28.2100
            57  C8x C    33.1100  -30.3100
            58  C8x C    28.2800  -31.7100
            59  O1a O    29.4700  -33.8100
            60  C8x C    33.1100  -31.7100
            61  C5a C    27.0900  -29.6100
            62  O5a O    27.0900  -28.2100
BOND        66
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48    7   9 1
            49   10  11 1
            50   14  17 1
            51   49  50 1
            52   49  51 2
            53   49  52 1
            54   50  53 2
            55   50  54 1
            56   51  55 1
            57   51  56 1
            58   52  57 2
            59   53  58 1
            60   53  59 1
            61   54  60 2
            62   55  61 1
            63   61  62 2
            64   55  58 2
            65   57  60 1
            66   48  61 1


entry: C15548
name: --- - 2-alpha-D-Glucosyl-D-glucose
formula: C12H22O11
kcf:
ATOM        23
            1   C1y C    30.8700  -20.0200
            2   O2x O    32.0600  -19.3200
            3   C1y C    30.8700  -21.4200
            4   C1y C    33.2500  -20.0200
            5   C1y C    32.0600  -22.0500
            6   O1a O    29.6800  -22.0500
            7   C1y C    33.2500  -21.4200
            8   C1b C    34.4400  -19.3200
            9   O1a O    32.0600  -23.4500
            10  O1a O    34.4400  -22.0500
            11  O1a O    35.6300  -20.0200
            12  C1y C    27.3000  -19.3200
            13  C1y C    26.1100  -18.6200
            14  C1y C    28.4900  -18.6200
            15  C1y C    26.1100  -17.2200
            16  O1a O    24.9200  -19.3200
            17  C1y C    28.4900  -17.2200
            18  O2a O    29.6800  -19.3200
            19  O2x O    27.3000  -16.5200
            20  C1b C    24.9200  -16.5200
            21  O1a O    29.6800  -16.5200
            22  O1a O    27.3000  -20.7200
            23  O1a O    23.7300  -17.2200
BOND        24
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Up
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1 #Down
            9     7  10 1 #Up
            10    5   7 1
            11    8  11 1
            12   12  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1 #Down
            16   14  17 1
            17   14  18 1 #Down
            18   15  19 1
            19   15  20 1 #Up
            20   17  21 1
            21   17  19 1
            22   12  22 1 #Up
            23   20  23 1
            24    1  18 1 #Up


entry: C15549
name: --- - Anthocyanin
formula: C15H11O
kcf:
ATOM        16
            1   C8x C    22.1900  -16.8700
            2   C8x C    22.1900  -18.2700
            3   C8x C    23.4024  -18.9700
            4   C8y C    24.6149  -18.2700
            5   C8y C    24.6149  -16.8700
            6   C8x C    23.4024  -16.1700
            7   C8x C    25.8273  -18.9700
            8   C8x C    27.0397  -18.2700
            9   C8y C    27.0397  -16.8700
            10  O2x O    25.8273  -16.1700 #+
            11  C8y C    28.2373  -16.1785
            12  C8x C    29.4256  -16.8645
            13  C8x C    30.6380  -16.1645
            14  C8x C    30.6380  -14.7645
            15  C8x C    29.4497  -14.0785
            16  C8x C    28.2373  -14.7785
BOND        18
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    9  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1


entry: C15550
name: --- - Anthocyanin 3'-O-beta-D-glucoside
formula: C21H21O7
kcf:
ATOM        28
            1   C8y C    25.9371  -18.6436
            2   C8y C    26.0011  -20.0444
            3   C8y C    27.1569  -17.9433
            4   O2x O    24.7289  -17.9316 #+
            5   O2a O    27.0342  -20.6805
            6   C8x C    24.7172  -20.7389
            7   C8x C    28.3708  -18.6494
            8   C8x C    27.1569  -16.5368
            9   C8y C    23.5091  -18.6320
            10  C1y C    28.3474  -21.4509
            11  C8y C    23.5032  -20.0327
            12  C8x C    29.5906  -17.9490
            13  C8x C    28.3767  -15.8364
            14  C8x C    22.2950  -17.9258
            15  O2x O    28.3474  -22.8458
            16  C1y C    29.5615  -20.7505
            17  C8x C    22.2950  -20.7331
            18  C8x C    29.5964  -16.5425
            19  C8x C    21.0811  -18.6320
            20  C1y C    29.5615  -23.5461
            21  C1y C    30.7637  -21.4509
            22  O1a O    29.5615  -19.3557
            23  C8x C    21.0811  -20.0327
            24  C1y C    30.7637  -22.8458
            25  C1b C    29.5615  -24.9412
            26  O1a O    31.9776  -20.7505
            27  O1a O    31.9776  -23.5404
            28  O1a O    28.3534  -25.6415
BOND        31
            1     1   3 1
            2     1   4 2
            3     2   5 1
            4     2   6 2
            5     3   7 2
            6     3   8 1
            7     4   9 1
            8    10   5 1 #Up
            9     6  11 1
            10    7  12 1
            11    8  13 2
            12    9  14 1
            13   10  15 1
            14   10  16 1
            15   11  17 1
            16   12  18 2
            17   14  19 2
            18   15  20 1
            19   16  21 1
            20   16  22 1 #Down
            21   17  23 2
            22   20  24 1
            23   20  25 1 #Up
            24   21  26 1 #Up
            25   24  27 1 #Down
            26   25  28 1
            27    9  11 2
            28   13  18 1
            29   19  23 1
            30   21  24 1
            31    1   2 1


entry: C15551
name: --- - CV 2961 - S 8308
formula: C16H17ClN3O4. Na
kcf:
ATOM        25
            1   N4y N    27.0420  -17.4792
            2   C8y C    27.4628  -18.7884
            3   C8y C    28.1642  -16.6376
            4   C1b C    25.8263  -16.7778
            5   N5x N    28.8655  -18.7884
            6   C1b C    26.6212  -19.9573
            7   C8y C    29.2863  -17.4792
            8   C1b C    28.1642  -15.2349
            9   C8y C    24.6107  -17.5260
            10  C1b C    27.2290  -21.2197
            11  X   Cl   30.6422  -17.0584
            12  C6a C    29.3798  -14.5335
            13  C1b C    26.3874  -22.3418
            14  C1a C    26.9484  -23.6509
            15  C8y C    23.3982  -16.8260
            16  C8x C    22.1858  -17.5260
            17  C8x C    22.1858  -18.9260
            18  C8x C    23.3982  -19.6260
            19  C8x C    24.6107  -18.9260
            20  N2b N    23.3986  -15.4001 #+
            21  O0  O    24.5972  -14.7084 #-
            22  O3a O    22.1724  -14.6917
            23  O0  O    30.6188  -15.2489 #-
            24  O6a O    29.3804  -13.1601
            25  Z   Na   32.7600  -15.1200 #+
BOND        25
            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     6  10 1
            10    7  11 1
            11    8  12 1
            12   10  13 1
            13   13  14 1
            14    5   7 1
            15    9  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20    9  19 1
            21   15  20 1
            22   20  21 1
            23   20  22 2
            24   12  23 1
            25   12  24 2


entry: C15552
name: --- - PD 123177
formula: C29H28N4O3
kcf:
ATOM        36
            1   C8y C    26.5650  -20.1309
            2   N4y N    26.1216  -18.8067
            3   C8y C    27.9590  -20.1366
            4   C1x C    25.8650  -21.3382
            5   C8x C    27.2590  -17.9726
            6   C1b C    24.8967  -18.1184
            7   N5x N    28.3965  -18.8067
            8   C1x C    28.6531  -21.3441
            9   C1y C    26.5590  -22.5457
            10  C8y C    23.6950  -18.8417
            11  N1y N    27.9531  -22.5516
            12  C8x C    22.4642  -18.1592
            13  C8x C    23.7241  -20.2184
            14  C8x C    21.2626  -18.8825
            15  C8y C    22.5109  -20.9650
            16  C8y C    21.2976  -20.2825
            17  N1a N    20.0773  -21.0167
            18  C1a C    22.5384  -22.4000
            19  C5a C    28.6385  -23.7475
            20  C1c C    30.0298  -23.7518
            21  O5a O    27.9401  -24.9482
            22  C8y C    30.7432  -22.5253
            23  C8y C    30.7168  -24.9500
            24  C8x C    32.1300  -22.5298
            25  C8x C    32.8339  -21.3197
            26  C8x C    32.1379  -20.1050
            27  C8x C    30.7511  -20.1004
            28  C8x C    30.0472  -21.3105
            29  C8x C    30.0294  -26.1321
            30  C8x C    30.7257  -27.3467
            31  C8x C    32.1257  -27.3510
            32  C8x C    32.8130  -26.1689
            33  C8x C    32.1168  -24.9543
            34  C6a C    25.8507  -23.7642
            35  O6a O    24.4303  -23.7605
            36  O6a O    26.5274  -24.9439
BOND        40
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     6  10 1
            10    8  11 1
            11   10  12 1
            12   10  13 2
            13   12  14 2
            14   13  15 1
            15   14  16 1
            16    5   7 2
            17    9  11 1
            18   15  16 2
            19   16  17 1
            20   15  18 1
            21   11  19 1
            22   19  20 1
            23   19  21 2
            24   20  22 1
            25   20  23 1
            26   22  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   22  28 1
            32   23  29 2
            33   29  30 1
            34   30  31 2
            35   31  32 1
            36   32  33 2
            37   23  33 1
            38    9  34 1
            39   34  35 1
            40   34  36 2


entry: C15553
name: --- - PD 123319
formula: C31H32N4O3
kcf:
ATOM        38
            1   C8y C    34.7171  -16.0957
            2   N4y N    34.2732  -14.7700
            3   C8y C    36.1127  -16.1014
            4   C1x C    34.0164  -17.3044
            5   C8x C    35.4119  -13.9349
            6   C1b C    33.0469  -14.0809
            7   N5x N    36.5507  -14.7700
            8   C1x C    36.8077  -17.3103
            9   C1y C    34.7111  -18.5833
            10  C8y C    31.8438  -14.8050
            11  N1y N    36.1068  -18.5192
            12  C8x C    30.6116  -14.1217
            13  C8x C    31.8730  -16.1833
            14  C8x C    29.4086  -14.8459
            15  C8y C    30.6584  -16.9308
            16  C8y C    29.3737  -16.2475
            17  N1c N    28.1520  -16.9825
            18  C1a C    30.6860  -18.3674
            19  C5a C    36.7930  -19.7165
            20  C1c C    38.1860  -19.7208
            21  O5a O    36.0938  -20.9186
            22  C8y C    38.9002  -18.4929
            23  C8y C    38.8738  -20.9204
            24  C8x C    40.2885  -18.4974
            25  C8x C    40.9933  -17.2859
            26  C8x C    40.2964  -16.0697
            27  C8x C    38.9081  -16.0651
            28  C8x C    38.2034  -17.2767
            29  C8x C    38.1856  -22.1038
            30  C8x C    38.8827  -23.3199
            31  C8x C    40.2842  -23.3242
            32  C8x C    40.9723  -22.1407
            33  C8x C    40.2753  -20.9247
            34  C6a C    34.0021  -19.7332
            35  O6a O    32.5800  -19.7295
            36  O6a O    34.6796  -20.9143
            37  C1a C    26.9213  -16.3011
            38  C1a C    28.1078  -18.4008
BOND        42
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     6  10 1
            10    8  11 1
            11   10  12 1
            12   10  13 2
            13   12  14 2
            14   13  15 1
            15   14  16 1
            16    5   7 2
            17    9  11 1
            18   15  16 2
            19   16  17 1
            20   15  18 1
            21   11  19 1
            22   19  20 1
            23   19  21 2
            24   20  22 1
            25   20  23 1
            26   22  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   22  28 1
            32   23  29 2
            33   29  30 1
            34   30  31 2
            35   31  32 1
            36   32  33 2
            37   23  33 1
            38    9  34 1 #Down
            39   34  35 1
            40   34  36 2
            41   17  37 1
            42   17  38 1


entry: C15554
name: --- - EXP 3174
formula: C22H21ClN6O2
kcf:
ATOM        31
            1   N4y N    27.0420  -17.4792
            2   C8y C    27.4628  -18.7884
            3   C8y C    28.1642  -16.6376
            4   C1b C    25.8263  -16.7778
            5   N5x N    28.8655  -18.7884
            6   C1b C    26.6212  -19.9573
            7   C8y C    29.2863  -17.4792
            8   C6a C    28.1642  -15.2349
            9   C8y C    24.6107  -17.5260
            10  C1b C    27.2290  -21.2197
            11  X   Cl   30.6422  -17.0584
            12  O6a O    29.3798  -14.5335
            13  C8x C    24.6107  -18.9286
            14  C8x C    23.3951  -16.8246
            15  C1b C    26.3874  -22.3418
            16  C8x C    23.4417  -19.6300
            17  C8x C    22.2261  -17.6194
            18  C1a C    26.9484  -23.6509
            19  C8y C    22.2261  -18.9754
            20  C8y C    21.0105  -19.6768
            21  C8y C    19.7948  -18.9754
            22  C8x C    21.0105  -21.0794
            23  C8y C    19.7948  -17.5727
            24  C8x C    18.5792  -19.7235
            25  C8x C    19.8416  -21.7808
            26  N4x N    18.6726  -16.7778
            27  N5x N    20.9169  -16.7311
            28  C8x C    18.5792  -21.1729
            29  N5x N    19.0935  -15.4219
            30  N5x N    20.4494  -15.4219
            31  O6a O    26.9450  -14.5306
BOND        34
            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     6  10 1
            10    7  11 1
            11    8  12 1
            12    9  13 2
            13    9  14 1
            14   10  15 1
            15   13  16 1
            16   14  17 2
            17   15  18 1
            18   16  19 2
            19   19  20 1
            20   20  21 1
            21   20  22 2
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25   23  26 1
            26   23  27 2
            27   24  28 1
            28   26  29 1
            29   27  30 1
            30    5   7 1
            31   17  19 1
            32   25  28 2
            33   29  30 2
            34    8  31 2


entry: C15555
name: --- - Flavonol 3-O-D-glycoside
formula: C15H9O2R
kcf:
ATOM        18
            1   C8y C    26.5109  -19.6483
            2   C8y C    27.7212  -18.9464
            3   O2x O    25.2939  -18.9464
            4   C8y C    26.5109  -21.0453
            5   C8x C    28.9383  -19.6483
            6   C8x C    27.7212  -17.5492
            7   C8y C    24.0836  -19.6483
            8   C8y C    25.2939  -21.7472
            9   R   R    27.7083  -21.7472
            10  C8x C    30.1486  -18.9464
            11  C8x C    28.9383  -16.8475
            12  C8y C    24.0836  -21.0453
            13  C8x C    22.8731  -18.9464
            14  O5x O    25.2939  -23.1507
            15  C8x C    30.1486  -17.5492
            16  C8x C    22.8731  -21.7472
            17  C8x C    21.6563  -19.6483
            18  C8x C    21.6563  -21.0453
BOND        20
            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    6  11 1
            11    7  12 2
            12    7  13 1
            13    8  14 2
            14   10  15 1
            15   12  16 1
            16   13  17 2
            17   16  18 2
            18    8  12 1
            19   11  15 2
            20   17  18 1


entry: C15556
name: --- - 3,4-Dihydroxy-2-butanone 4-phosphate
formula: C4H9O6P
kcf:
ATOM        11
            1   C5a C    35.1323  -23.7991
            2   C1c C    36.3473  -24.4976
            3   C1a C    33.9242  -24.4976
            4   O5a O    35.1323  -22.4010
            5   C1b C    37.5614  -23.7991
            6   O1a O    36.3473  -25.8957
            7   O2b O    38.7763  -24.4976
            8   P1b P    40.1746  -24.4917
            9   O1c O    41.5786  -24.4917
            10  O1c O    40.1746  -23.0879
            11  O3b O    40.1746  -25.8900
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     5   7 1
            7     7   8 1
            8     8   9 1
            9     8  10 1
            10    8  11 2


entry: C15557
name: --- - Glycolithocholate - Glycolithocholic acid
formula: C26H43NO4
kcf:
ATOM        31
            1   C1y C    24.9651  -21.3684
            2   C1y C    26.1628  -20.6788
            3   C1y C    23.7849  -20.6847
            4   C1x C    24.9651  -22.7354
            5   C1z C    26.1804  -19.3292
            6   C1x C    28.4881  -20.7081
            7   C1z C    22.5813  -21.3684
            8   C1x C    23.7849  -19.3116
            9   C1x C    23.7849  -23.4131
            10  C1y C    27.3477  -18.6806
            11  C1x C    24.9651  -18.6339
            12  C1a C    26.1979  -17.9680
            13  C1x C    28.4998  -19.3643
            14  C1y C    22.6396  -22.7179
            15  C1x C    21.4069  -20.6847
            16  C1a C    22.5813  -19.9893
            17  C1c C    27.3710  -17.3195
            18  C1x C    21.3895  -23.3957
            19  C1x C    20.2034  -21.3684
            20  C1b C    28.5642  -16.6464
            21  C1a C    26.1921  -16.3202
            22  C1y C    20.2558  -22.7179
            23  C1b C    29.7326  -17.3546
            24  O1a O    18.9752  -23.3957
            25  C5a C    30.9246  -16.6884
            26  N1b N    32.0930  -17.3895
            27  O5a O    30.9421  -15.3270
            28  C1b C    33.3064  -16.7077
            29  C6a C    34.4999  -17.4238
            30  O6a O    34.4763  -18.8214
            31  O6a O    35.7220  -16.7452
BOND        34
            1     2   5 1
            2     2   6 1
            3     3   7 1
            4     3   8 1
            5     4   9 1
            6     5  10 1
            7     5  11 1
            8     5  12 1 #Up
            9     6  13 1
            10    7  14 1
            11    7  15 1
            12    7  16 1 #Up
            13   10  17 1
            14   14  18 1
            15   15  19 1
            16   17  20 1
            17   17  21 1 #Down
            18   18  22 1
            19   20  23 1
            20   22  24 1 #Down
            21   23  25 1
            22   25  26 1
            23   25  27 2
            24    8  11 1
            25    9  14 1
            26   10  13 1
            27   19  22 1
            28   26  28 1
            29   28  29 1
            30    1   2 1
            31    1   3 1
            32   29  30 2
            33    1   4 1
            34   29  31 1


entry: C15558
name: --- - Dermatan 6'-sulfate
formula: (C14H21NO14S)n
kcf:
ATOM        32
            1   C1y C    16.9912  -13.4704
            2   C1y C    16.9912  -12.2147
            3   O2a O    15.9150  -14.0877
            4   C1y C    18.0675  -14.1088
            5   O2x O    18.0675  -11.5922
            6   C1b C    15.9150  -11.5922
            7   C1y C    14.8335  -14.7102
            8   C1y C    19.1596  -13.4704
            9   O1a O    18.0622  -15.3485
            10  C1x C    19.1596  -12.2147
            11  O2a O    15.9202  -10.3525
            12  O2x O    13.7572  -14.0929
            13  C1y C    14.8335  -15.9657
            14  N1b N    20.3308  -14.3937
            15  Z   *    22.6520  -11.4392
            16  C1y C    12.6756  -14.7102
            17  C1y C    13.7572  -16.5988
            18  O1a O    15.9150  -16.5831
            19  C5a C    20.3308  -15.9448
            20  C1y C    12.6756  -15.9657
            21  C6a C    11.5995  -14.0929
            22  O1a O    13.7414  -17.8439
            23  C1a C    19.2492  -16.5619
            24  O5a O    21.4069  -16.5619
            25  O1a O    11.5941  -16.5831
            26  O6a O    11.6047  -12.8532
            27  O6a O    10.5231  -14.7154
            28  Z   *     8.7980  -16.5831
            29  S4a S    15.9202   -8.9525
            30  O3c O    17.3202   -8.9525
            31  O3c O    15.9202   -7.5525
            32  O1d O    14.5202   -8.9525
BOND        33
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   14  19 1
            19   16  20 1
            20   16  21 1 #Down
            21   17  22 1 #Up
            22   19  23 1
            23   19  24 2
            24   20  25 1 #Down
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28    8  10 1
            29   17  20 1
            30   11  29 1
            31   29  30 2
            32   29  31 2
            33   29  32 1


entry: C15559
name: --- - Glycochenodeoxycholate 7-sulfate
formula: C26H43NO8S
kcf:
ATOM        36
            1   C1y C    24.7095  -20.6970
            2   C1y C    23.5118  -21.3806
            3   C1z C    24.7270  -19.3300
            4   C1x C    27.0813  -20.7262
            5   C1y C    22.3318  -20.6796
            6   C1y C    23.5118  -22.7534
            7   C1y C    25.9188  -18.6523
            8   C1x C    23.5351  -18.6289
            9   C1a C    24.7154  -17.9513
            10  C1x C    27.0872  -19.3593
            11  C1z C    21.1342  -21.3689
            12  C1x C    22.3435  -19.3066
            13  C1x C    22.3202  -23.4311
            14  O2a O    24.7094  -23.4428
            15  C1c C    25.9304  -17.2794
            16  C1y C    21.1283  -22.7417
            17  C1x C    19.9483  -20.6736
            18  C1a C    21.1225  -19.9902
            19  C1b C    27.1280  -16.6075
            20  C1a C    24.7504  -16.5784
            21  C1x C    19.9483  -23.4311
            22  C1x C    18.7507  -21.3689
            23  C1b C    28.3256  -17.2852
            24  C1y C    18.7507  -22.7417
            25  C5a C    29.5116  -16.6018
            26  O1a O    17.5646  -23.4311
            27  N1b N    30.7033  -17.2852
            28  O5a O    29.5116  -15.2231
            29  C1b C    31.8892  -16.6018
            30  C6a C    33.0810  -17.2852
            31  O6a O    34.2670  -16.5958
            32  O6a O    33.0810  -18.6641
            33  S4a S    26.1094  -23.4428
            34  O3c O    27.5094  -23.4428
            35  O1d O    26.1094  -24.8428
            36  O3c O    26.1094  -22.0428
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1 #Down
            14    7  15 1
            15   11  16 1
            16   11  17 1
            17   11  18 1 #Up
            18   15  19 1
            19   15  20 1 #Down
            20   16  21 1
            21   17  22 1
            22   19  23 1
            23   21  24 1
            24   23  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   25  28 2
            28   27  29 1
            29   29  30 1
            30   30  31 1
            31   30  32 2
            32    7  10 1
            33    8  12 1
            34   13  16 1
            35   22  24 1
            36   14  33 1
            37   33  34 2
            38   33  35 1
            39   33  36 2


entry: C15560
name: --- - Deoxycholoyl-CoA
formula: C45H74N7O19P3S
kcf:
ATOM        75
            1   N4y N    19.0400  -16.3800
            2   C1y C    18.4800  -18.5500
            3   C8y C    16.8000  -16.3800
            4   C8x C    19.0400  -15.0500
            5   O2x O    17.4300  -17.7800
            6   C1y C    18.1300  -19.8100
            7   C8y C    16.8000  -15.0500
            8   N5x N    15.6800  -17.0100
            9   N5x N    17.9200  -14.4200
            10  C1y C    16.3800  -18.5500
            11  C1y C    16.8000  -19.8100
            12  O1a O    18.7600  -20.6500
            13  C8y C    15.6800  -14.4200
            14  C8x C    14.5600  -16.3800
            15  C1b C    15.1900  -18.2000
            16  O2b O    16.1700  -20.7200
            17  N5x N    14.5600  -15.0500
            18  N1a N    15.6800  -13.2300
            19  O2b O    13.5100  -19.1100
            20  P1b P    14.7700  -20.7200
            21  P1b P    11.4100  -19.0400
            22  O1c O    14.8400  -19.3900
            23  O1c O    13.5800  -20.6500
            24  O3b O    14.7700  -21.9800
            25  O2c O    11.4100  -21.8400
            26  O1c O    11.4100  -17.6400
            27  O3b O    10.1500  -19.1100
            28  P1b P    11.4100  -24.5000
            29  O2b O    12.7400  -24.5000
            30  O1c O    11.4100  -26.0400
            31  O3b O    10.1500  -24.5000
            32  C1b C    13.8600  -23.8700
            33  C1d C    14.9800  -24.5000
            34  C1c C    16.0300  -23.8700
            35  C1a C    14.9800  -25.6200
            36  C1a C    14.9800  -23.2400
            37  C5a C    17.1500  -24.5000
            38  O1a O    16.0300  -22.7500
            39  N1b N    18.2700  -23.8700
            40  O5a O    17.1500  -25.6900
            41  C1b C    19.3900  -24.5000
            42  C1b C    20.5100  -23.8700
            43  C5a C    21.6300  -24.5000
            44  N1b N    22.7500  -23.8700
            45  O5a O    21.6300  -25.7600
            46  C1b C    23.8000  -24.5000
            47  C1b C    24.9200  -23.8000
            48  S2a S    26.1562  -24.4571
            49  C1y C    33.7400  -28.4200
            50  C1y C    32.5500  -27.7900
            51  C1y C    34.9300  -27.7200
            52  C1x C    33.7400  -29.8200
            53  C1z C    32.5500  -26.3200
            54  C1x C    30.1700  -27.7200
            55  C1z C    36.1900  -28.4200
            56  C1x C    34.9300  -26.3200
            57  C1x C    34.9300  -30.5200
            58  C1y C    31.3600  -25.6900
            59  C1y C    33.7400  -25.6200
            60  C1a C    32.5500  -25.2000
            61  C1x C    30.1700  -26.3900
            62  C1y C    36.1900  -29.7500
            63  C1x C    37.3800  -27.7200
            64  C1a C    36.1900  -27.0200
            65  C1c C    31.2900  -24.2900
            66  O1a O    33.7400  -24.6400
            67  C1x C    37.3800  -30.4500
            68  C1x C    38.5700  -28.4200
            69  C1b C    30.1000  -23.5900
            70  C1a C    32.4800  -23.2400
            71  C1y C    38.5700  -29.7500
            72  C1b C    28.9100  -24.2900
            73  O1a O    39.8300  -30.4500
            74  C5a C    27.7200  -23.6600
            75  O5a O    27.7200  -22.2600
BOND        81
            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    7   9 1
            48   10  11 1
            49   14  17 1
            50   47  48 1
            51   49  50 1
            52   49  51 1
            53   49  52 1
            54   50  53 1
            55   50  54 1
            56   51  55 1
            57   51  56 1
            58   52  57 1
            59   53  58 1
            60   53  59 1
            61   53  60 1 #Down
            62   54  61 1
            63   55  62 1
            64   55  63 1
            65   55  64 1 #Down
            66   58  65 1
            67   59  66 1 #Up
            68   62  67 1
            69   63  68 1
            70   65  69 1
            71   65  70 1 #Up
            72   67  71 1
            73   69  72 1
            74   71  73 1 #Up
            75   72  74 1
            76   74  75 2
            77   56  59 1
            78   57  62 1
            79   58  61 1
            80   68  71 1
            81   48  74 1


entry: C15561
name: --- - N-Benzylformamide
formula: C8H9NO
kcf:
ATOM        10
            1   C8x C    14.4200  -18.2000
            2   C8x C    14.4200  -19.6000
            3   C8x C    15.6324  -20.3000
            4   C8x C    16.8449  -19.6000
            5   C8y C    16.8449  -18.2000
            6   C8x C    15.6324  -17.5000
            7   C1b C    18.0760  -17.4890
            8   N1b N    19.2812  -18.1847
            9   C4a C    20.4635  -17.5019
            10  O4a O    21.6575  -18.1912
BOND        10
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2


entry: C15562
name: --- - Benzylamine - Benzenemethanamine
formula: C7H9N
kcf:
ATOM        8
            1   C8x C    23.5200  -19.3200
            2   C8x C    23.5200  -20.7200
            3   C8x C    24.7100  -21.4200
            4   C8x C    25.9000  -20.7200
            5   C8y C    25.9000  -19.3200
            6   C8x C    24.7100  -18.6200
            7   C1b C    27.1600  -18.6200
            8   N1a N    28.3500  -19.3200
BOND        8
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1


entry: C15563
name: --- - 2-Amino-5-formylamino-6-(5-phosphoribosylamino)pyrimidin-4(3H)-one
formula: C10H16N5O9P
kcf:
ATOM        25
            1   N1b N    30.7526  -19.2150
            2   C8y C    31.8130  -19.9645
            3   C1y C    29.4581  -19.6425
            4   C8y C    33.0487  -19.0451
            5   N5x N    31.9476  -21.3881
            6   O2x O    28.3159  -18.7815
            7   C1y C    29.0248  -20.8960
            8   N1b N    32.6738  -17.8266
            9   C8y C    34.3023  -19.6073
            10  C8y C    33.2772  -21.9680
            11  C1y C    27.2089  -19.5839
            12  C1y C    27.6424  -20.8960
            13  O1a O    29.8330  -22.0264
            14  N5x N    34.4662  -21.0952
            15  O1a O    35.4094  -18.7755
            16  N1a N    33.4296  -23.3561
            17  C1b C    25.8851  -19.1446
            18  O1a O    27.1914  -22.2140
            19  O2b O    24.8426  -20.0760
            20  P1b P    23.4427  -20.0760
            21  O1c O    22.0368  -20.0760
            22  O1c O    23.4310  -21.4758
            23  O3b O    23.4310  -18.6760
            24  C4a C    33.5192  -16.6868
            25  O4a O    34.9202  -16.8479
BOND        26
            1     1   2 1
            2     3   1 1 #Up
            3     2   4 2
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   9 1
            8     5  10 2
            9     6  11 1
            10    7  12 1
            11    7  13 1 #Down
            12    9  14 2
            13    9  15 1
            14   10  16 1
            15   11  17 1 #Up
            16   12  18 1 #Down
            17   17  19 1
            18   19  20 1
            19   20  21 1
            20   20  22 1
            21   20  23 2
            22    4   8 1
            23   10  14 1
            24   11  12 1
            25    8  24 1
            26   24  25 2


entry: C15564
name: --- - (R)-2-Haloacid
formula: C2H2O2XR
kcf:
ATOM        6
            1   C6a C    26.5039  -20.3670
            2   C1c C    25.2948  -19.6722
            3   O6a O    26.5039  -21.7691
            4   O6a O    27.7199  -19.6722
            5   Z   X    25.2948  -18.2699
            6   R   R    24.0788  -20.3670
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1 #Up
            5     2   6 1


entry: C15565
name: --- - (S)-2-Hydroxyacid
formula: C2H3O3R
kcf:
ATOM        6
            1   C6a C    26.5052  -20.3677
            2   C1c C    25.2946  -19.6721
            3   O6a O    26.5052  -21.7716
            4   O6a O    27.7160  -19.6656
            5   O1a O    25.2946  -18.2682
            6   R   R    24.0838  -20.3677
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1 #Down
            5     2   6 1


entry: C15566
name: --- - D-Dopachrome
formula: C9H7NO4
kcf:
ATOM        14
            1   C2y C    25.5967  -19.3090
            2   C2y C    25.5910  -20.7077
            3   C2x C    26.9314  -18.8893
            4   C1x C    24.3905  -18.6155
            5   N1x N    26.9197  -21.1507
            6   C2x C    24.3905  -21.4187
            7   C1y C    27.7415  -20.0257
            8   C5x C    23.1725  -19.3090
            9   C5x C    23.1725  -20.7134
            10  C6a C    29.1402  -20.0317
            11  O5x O    21.9544  -18.6155
            12  O5x O    21.9544  -21.4187
            13  O6a O    29.8395  -21.2497
            14  O6a O    29.8512  -18.8253
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     4   8 1
            8     6   9 1
            9     7  10 1 #Down
            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: C15567
name: --- - 2,7,4'-Trihydroxyisoflavanone
formula: C15H12O5
kcf:
ATOM        20
            1   C8y C    21.6621  -18.3045
            2   C8x C    21.6621  -19.7052
            3   C8x C    22.8781  -20.4056
            4   C8x C    22.8781  -17.6041
            5   C8y C    24.0869  -18.3045
            6   C8y C    24.0808  -19.7052
            7   C5x C    25.2909  -20.4107
            8   C1y C    26.5071  -19.7156
            9   C1y C    26.5130  -18.3148
            10  O2x O    25.3030  -17.6092
            11  O5x O    25.2850  -21.8114
            12  O1a O    20.4493  -17.6034
            13  C8y C    27.7172  -20.4210
            14  C8x C    27.7041  -21.8203
            15  C8x C    28.9142  -22.5257
            16  C8y C    30.1302  -21.8306
            17  C8x C    30.1361  -20.4299
            18  C8x C    28.9260  -19.7244
            19  O1a O    31.3402  -22.5361
            20  O1a O    27.7290  -17.6196
BOND        22
            1     7  11 2
            2     1   2 2
            3     2   3 1
            4     1  12 1
            5     3   6 2
            6     8  13 1
            7     5   4 2
            8     4   1 1
            9     5   6 1
            10    6   7 1
            11    7   8 1
            12   13  14 2
            13   14  15 1
            14   15  16 2
            15   16  17 1
            16   17  18 2
            17   18  13 1
            18    8   9 1
            19   16  19 1
            20    9  10 1
            21    9  20 1 #Either
            22   10   5 1


entry: C15568
name: --- - 7alpha,12alpha-Dihydroxy-3-oxochol-4-enoate
formula: C24H36O5
kcf:
ATOM        29
            1   C1y C    25.1905  -21.5792
            2   C1y C    26.3773  -20.8985
            3   C1y C    24.0095  -20.8926
            4   C1y C    25.1730  -22.9523
            5   C1z C    26.3949  -19.5545
            6   C1x C    28.7105  -20.9276
            7   C1z C    22.8108  -21.5618
            8   C1x C    24.0268  -19.5254
            9   C1x C    23.9918  -23.6331
            10  O1a O    26.3600  -23.8073
            11  C1y C    27.5701  -18.8971
            12  C1y C    25.2079  -18.8273
            13  C1a C    26.4112  -18.4030
            14  C1x C    28.7221  -19.5837
            15  C2y C    22.8050  -22.9174
            16  C1x C    21.6413  -20.8810
            17  C1a C    22.8341  -20.1887
            18  C1c C    27.5876  -17.5356
            19  O1a O    25.1437  -17.9527
            20  C2x C    21.6180  -23.6039
            21  C1x C    20.4428  -21.5502
            22  C1b C    28.7744  -16.8664
            23  C1a C    26.6912  -16.0688
            24  C5x C    20.4253  -22.9350
            25  C1b C    29.9498  -17.5647
            26  C6a C    31.1426  -16.9014
            27  O6a O    32.3121  -17.5995
            28  O6a O    31.0845  -15.6736
            29  O5x O    19.2132  -23.6346
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     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 2
            20   16  21 1
            21   18  22 1
            22   18  23 1 #Down
            23   20  24 1
            24   22  25 1
            25   25  26 1
            26   26  27 1
            27   26  28 2
            28    8  12 1
            29    9  15 1
            30   11  14 1
            31   21  24 1
            32   24  29 2


entry: C15569
name: --- - 12alpha-Hydroxy-3-oxochola-4,6-dienoate
formula: C24H34O4
kcf:
ATOM        28
            1   C1y C    25.4100  -21.9800
            2   C1y C    26.6000  -21.3500
            3   C1y C    24.2200  -21.3500
            4   C2x C    25.4100  -23.3800
            5   C1z C    26.6000  -19.9500
            6   C1x C    28.9800  -21.3500
            7   C1z C    22.9600  -21.9800
            8   C1x C    24.2200  -19.9500
            9   C2x C    24.1500  -24.0800
            10  C1y C    27.7900  -19.3200
            11  C1y C    25.4100  -19.2500
            12  C1a C    26.6000  -18.8300
            13  C1x C    28.9800  -20.0200
            14  C2y C    22.9600  -23.3800
            15  C1x C    21.7700  -21.2800
            16  C1a C    22.9600  -20.5800
            17  C1c C    27.7900  -17.9200
            18  O1a O    25.3400  -18.3400
            19  C2x C    21.7700  -24.0800
            20  C1x C    20.5800  -21.9800
            21  C1b C    28.9800  -17.2200
            22  C1a C    26.8800  -16.4500
            23  C5x C    20.5800  -23.3800
            24  C1b C    30.1700  -17.9900
            25  C6a C    31.4300  -17.2900
            26  O6a O    32.5500  -17.9900
            27  O6a O    31.4300  -16.0300
            28  O5x O    19.3200  -24.0800
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     4   9 2
            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   11  18 1 #Down
            18   14  19 2
            19   15  20 1
            20   17  21 1
            21   17  22 1 #Down
            22   19  23 1
            23   21  24 1
            24   24  25 1
            25   25  26 1
            26   25  27 2
            27    8  11 1
            28    9  14 1
            29   10  13 1
            30   20  23 1
            31   23  28 2


entry: C15570
name: --- - Dihydroflavonol
formula: C15H12O3
comment: generic compound
kcf:
ATOM        18
            1   C8x C    21.7214  -19.6696
            2   C8x C    21.7214  -21.0734
            3   C8x C    22.9371  -21.7754
            4   C8y C    24.1530  -21.0734
            5   C8y C    24.1530  -19.6696
            6   C8x C    22.9371  -18.9676
            7   C5x C    25.3687  -21.7754
            8   C1y C    26.5844  -21.0734
            9   C1y C    26.5844  -19.6696
            10  O2x O    25.3687  -18.9676
            11  C8y C    27.7853  -18.9762
            12  O5x O    25.3687  -23.1792
            13  C8x C    28.9769  -19.6641
            14  C8x C    30.1927  -18.9621
            15  C8x C    30.1927  -17.5583
            16  C8x C    29.0011  -16.8704
            17  C8x C    27.7853  -17.5723
            18  O1a O    27.8070  -21.7794
BOND        20
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13    7  12 2
            14   11  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   11  17 1
            20    8  18 1


entry: C15571
name: --- - Catechol
formula: C6H6O2
comment: generic compound
kcf:
ATOM        8
            1   C8y C    26.5340  -19.9809
            2   C8y C    25.3132  -19.2844
            3   C8x C    26.5340  -21.3873
            4   O1a O    27.7357  -19.2779
            5   C8x C    24.1116  -19.9809
            6   O1a O    25.3132  -17.8910
            7   C8x C    25.3132  -22.0966
            8   C8x C    24.1116  -21.3873
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: C15572
name: --- - Guaiacol
formula: C7H8O2
comment: generic compound
kcf:
ATOM        9
            1   C8y C    25.9232  -19.9714
            2   C8y C    24.6869  -19.2658
            3   C8x C    25.9232  -21.3955
            4   O2a O    27.1401  -19.2658
            5   C8x C    23.4700  -19.9714
            6   O1a O    24.6869  -18.0029
            7   C8x C    24.6869  -22.1139
            8   C1a C    28.3634  -19.9649
            9   C8x C    23.4700  -21.3955
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7   9 2


entry: C15573
name: --- - beta-D-Glucuronosyl-(1->4)-N-acetyl-alpha-D-glucosaminylproteoglycan
formula: C14H22NO12R
comment: proteoglycan
kcf:
ATOM        28
            1   C1y C    11.9331  -20.5363
            2   O2x O    13.1423  -19.8352
            3   C1y C    11.9331  -21.9255
            4   C6a C    10.8783  -19.6166
            5   C1y C    14.3643  -20.5298
            6   C1y C    13.1423  -22.6329
            7   O1a O    10.7304  -22.6329
            8   O6a O    11.1484  -18.2402
            9   O6a O     9.5535  -20.0732
            10  C1y C    14.3643  -21.9255
            11  O1a O    13.1423  -24.0287
            12  O1a O    15.5799  -22.6329
            13  C1y C    19.6403  -19.0832
            14  C1y C    19.6403  -17.7289
            15  C1y C    18.4601  -19.7540
            16  N1b N    21.5507  -20.1347
            17  O2x O    18.4601  -17.0519
            18  O2a O    20.8081  -17.0519
            19  C1y C    17.2860  -19.0832
            20  O1a O    18.4601  -21.1021
            21  C5a C    21.4878  -21.5517
            22  C1y C    17.2860  -17.7289
            23  R   R    21.9822  -17.7289
            24  C1a C    20.4522  -22.2289
            25  O5a O    22.6618  -22.2227
            26  C1b C    16.1308  -17.0519
            27  O1a O    15.0994  -17.9214
            28  O2a O    16.0666  -19.7906
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1 #Up
            11   10  12 1 #Down
            12    6  10 1
            13   13  14 1
            14   13  15 1
            15   13  16 1 #Down
            16   14  17 1
            17   14  18 1 #Down
            18   15  19 1
            19   15  20 1 #Up
            20   16  21 1
            21   17  22 1
            22   18  23 1
            23   21  24 1
            24   21  25 2
            25   22  26 1 #Up
            26   26  27 1
            27   19  22 1
            28   19  28 1 #Down
            29    5  28 1 #Up


entry: C15574
formula: C22H35N2O17R
comment: proteoglycan
name:
--- 
- N-Acetyl-alpha-D-glucosaminyl-(1->4)-beta-D-glucuronosyl-(1->4)-N- acetyl-alpha-D-glucosaminylproteoglycan

kcf:
ATOM        42
            1   C1y C    21.7700  -20.0900
            2   O2x O    22.9600  -19.3900
            3   C1y C    21.7700  -21.4200
            4   C6a C    20.7200  -19.1800
            5   C1y C    24.2200  -20.0200
            6   C1y C    22.9600  -22.1200
            7   O6a O    21.0000  -17.7800
            8   O6a O    19.4600  -19.6000
            9   C1y C    24.2200  -21.4200
            10  O1a O    22.9600  -23.5200
            11  O1a O    25.4100  -22.1200
            12  C1y C    29.4000  -18.6200
            13  C1y C    29.4000  -17.2900
            14  C1y C    28.2100  -19.3200
            15  N1b N    31.2900  -19.6700
            16  O2x O    28.2100  -16.5900
            17  O2a O    30.5200  -16.5900
            18  C1y C    27.0900  -18.6200
            19  O1a O    28.2100  -20.6500
            20  C5a C    31.2200  -21.0700
            21  C1y C    27.0900  -17.2900
            22  R   R    31.7100  -17.2900
            23  C1a C    30.1700  -21.7000
            24  O5a O    32.4100  -21.7000
            25  C1b C    25.9000  -16.5900
            26  O1a O    24.9200  -17.5000
            27  O2a O    25.9000  -19.3200
            28  C1y C    18.9000  -24.2900
            29  C1y C    18.9000  -22.8900
            30  C1y C    17.7100  -24.9200
            31  N1b N    20.7900  -25.3400
            32  O2x O    17.7100  -22.2600
            33  C1y C    16.5200  -24.2900
            34  O1a O    17.7100  -26.2500
            35  C5a C    20.7200  -26.7400
            36  C1y C    16.5200  -22.8900
            37  O1a O    15.3300  -24.9200
            38  C1a C    19.6700  -27.4400
            39  O5a O    21.9100  -27.3700
            40  C1b C    15.3300  -22.2600
            41  O1a O    14.3500  -23.1000
            42  O2a O    20.0994  -22.1679
BOND        44
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 1 #Up
            10    9  11 1 #Down
            11    6   9 1
            12   12  13 1
            13   12  14 1
            14   12  15 1 #Down
            15   13  16 1
            16   13  17 1 #Down
            17   14  18 1
            18   14  19 1 #Up
            19   15  20 1
            20   16  21 1
            21   17  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1 #Up
            25   25  26 1
            26   18  21 1
            27   18  27 1 #Down
            28    5  27 1 #Up
            29   28  29 1
            30   28  30 1
            31   28  31 1 #Down
            32   29  32 1
            33   30  33 1
            34   30  34 1 #Up
            35   31  35 1
            36   32  36 1
            37   33  37 1 #Down
            38   35  38 1
            39   35  39 2
            40   36  40 1 #Up
            41   40  41 1
            42   33  36 1
            43   29  42 1 #Down
            44    3  42 1 #Down


entry: C15575
name: --- - N-Acetyl-alpha-D-glucosaminyl-(1->4)-beta-D-glucuronosylproteoglycan
formula: C14H22NO12R
comment: proteoglycan
kcf:
ATOM        28
            1   C1y C    19.5300  -14.1400
            2   O2x O    20.7900  -13.4400
            3   C1y C    19.5300  -15.5400
            4   C6a C    18.4800  -13.2300
            5   C1y C    21.9800  -14.1400
            6   C1y C    20.7900  -16.2400
            7   O6a O    18.7600  -11.9000
            8   O6a O    17.1500  -13.7200
            9   C1y C    21.9800  -15.5400
            10  O2a O    23.2400  -13.4400
            11  O1a O    20.7900  -17.6400
            12  O1a O    23.2400  -16.2400
            13  C1y C    17.2200  -18.2700
            14  C1y C    17.2200  -16.8700
            15  C1y C    16.0300  -18.9000
            16  N1b N    19.1100  -19.3200
            17  O2x O    16.0300  -16.2400
            18  C1y C    14.8400  -18.2700
            19  O1a O    16.0300  -20.2300
            20  C5a C    19.1100  -20.7200
            21  C1y C    14.8400  -16.8700
            22  O1a O    13.6500  -18.9000
            23  C1a C    17.9900  -21.4200
            24  O5a O    20.2300  -21.3500
            25  C1b C    13.6500  -16.2400
            26  O1a O    12.6700  -17.0800
            27  O2a O    18.4194  -16.1479
            28  R   R    24.4407  -14.1599
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    9  12 1 #Down
            12    6   9 1
            13   13  14 1
            14   13  15 1
            15   13  16 1 #Down
            16   14  17 1
            17   15  18 1
            18   15  19 1 #Up
            19   16  20 1
            20   17  21 1
            21   18  22 1 #Down
            22   20  23 1
            23   20  24 2
            24   21  25 1 #Up
            25   25  26 1
            26   18  21 1
            27   14  27 1 #Down
            28    3  27 1 #Down
            29   10  28 1


entry: C15576
formula: C20H30NO18R
comment: proteoglycan
name:
--- 
- beta-D-Glucuronosyl-(1->4)-N-acetyl-alpha-D-glucosaminyl-(1->4)- beta-D-glucuronosylproteoglycan

kcf:
ATOM        40
            1   C1y C    26.8800  -17.5000
            2   O2x O    28.1400  -16.8000
            3   C1y C    26.8800  -18.9000
            4   C6a C    25.8300  -16.5900
            5   C1y C    29.3300  -17.5000
            6   C1y C    28.1400  -19.6000
            7   O6a O    26.1100  -15.2600
            8   O6a O    24.5000  -17.0800
            9   C1y C    29.3300  -18.9000
            10  O2a O    30.5900  -16.8000
            11  O1a O    28.1400  -21.0000
            12  O1a O    30.5900  -19.6000
            13  C1y C    24.5700  -21.6300
            14  C1y C    24.5700  -20.2300
            15  C1y C    23.3800  -22.2600
            16  N1b N    26.4600  -22.6800
            17  O2x O    23.3800  -19.6000
            18  C1y C    22.1900  -21.6300
            19  O1a O    23.3800  -23.5900
            20  C5a C    26.4600  -24.0800
            21  C1y C    22.1900  -20.2300
            22  C1a C    25.3400  -24.7800
            23  O5a O    27.5800  -24.7100
            24  C1b C    21.0000  -19.6000
            25  O1a O    20.0200  -20.4400
            26  O2a O    25.7600  -19.5300
            27  R   R    31.7800  -17.5000
            28  C1y C    17.2900  -22.9600
            29  O2x O    18.5500  -22.2600
            30  C1y C    17.2900  -24.3600
            31  C6a C    16.2400  -22.0500
            32  C1y C    19.7400  -22.9600
            33  C1y C    18.5500  -25.0600
            34  O1a O    16.1000  -25.0600
            35  O6a O    16.5200  -20.7200
            36  O6a O    14.9100  -22.5400
            37  C1y C    19.7400  -24.3600
            38  O1a O    18.5500  -26.4600
            39  O1a O    21.0000  -25.0600
            40  O2a O    20.9553  -22.2649
BOND        42
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    9  12 1 #Down
            12    6   9 1
            13   13  14 1
            14   13  15 1
            15   13  16 1 #Down
            16   14  17 1
            17   15  18 1
            18   15  19 1 #Up
            19   16  20 1
            20   17  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1 #Up
            24   24  25 1
            25   18  21 1
            26   14  26 1 #Down
            27    3  26 1 #Down
            28   10  27 1
            29   28  29 1
            30   28  30 1
            31   28  31 1 #Up
            32   29  32 1
            33   30  33 1
            34   30  34 1 #Down
            35   31  35 1
            36   31  36 2
            37   32  37 1
            38   33  38 1 #Up
            39   37  39 1 #Down
            40   33  37 1
            41   32  40 1 #Up
            42   18  40 1 #Down


entry: C15577
name: --- - N-Acetyl-beta-D-galactosaminyl-(1->4)-beta-D- glucuronosylproteoglycan
formula: C14H22NO12R
comment: proteoglycan
kcf:
ATOM        28
            1   C1y C    22.8900  -13.5100
            2   O2x O    24.1500  -12.8100
            3   C1y C    22.8900  -14.9100
            4   C6a C    21.8400  -12.6000
            5   C1y C    25.3400  -13.5100
            6   C1y C    24.1500  -15.6100
            7   O6a O    22.1200  -11.2700
            8   O6a O    20.5100  -13.0900
            9   C1y C    25.3400  -14.9100
            10  O2a O    26.6000  -12.8100
            11  O1a O    24.1500  -17.0100
            12  O1a O    26.6000  -15.6100
            13  R   R    27.7900  -13.5100
            14  C1y C    20.5800  -17.7100
            15  C1y C    20.5800  -16.3100
            16  C1y C    19.3900  -18.3400
            17  N1b N    22.4700  -18.6200
            18  O2x O    19.3900  -15.6100
            19  C1y C    18.2000  -17.7100
            20  O1a O    19.3900  -19.7400
            21  C5a C    22.4700  -20.0200
            22  C1y C    18.2000  -16.3100
            23  O1a O    17.0100  -18.3400
            24  C1a C    23.6600  -20.6500
            25  O5a O    21.3500  -20.6500
            26  C1b C    17.0100  -15.6100
            27  O1a O    15.8200  -16.3800
            28  O2a O    21.7953  -15.6149
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    9  12 1 #Down
            12   10  13 1
            13    6   9 1
            14   14  15 1
            15   14  16 1
            16   14  17 1 #Down
            17   15  18 1
            18   16  19 1
            19   16  20 1 #Up
            20   17  21 1
            21   18  22 1
            22   19  23 1 #Up
            23   21  24 1
            24   21  25 2
            25   22  26 1 #Up
            26   19  22 1
            27   26  27 1
            28   15  28 1 #Up
            29    3  28 1 #Down


entry: C15578
formula: C20H30NO18R
comment: proteoglycan
name:
--- 
- beta-D-Glucuronosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)- beta-D-glucuronosylproteoglycan

kcf:
ATOM        40
            1   C1y C    19.7400  -25.6900
            2   O2x O    21.0000  -24.9900
            3   C1y C    19.7400  -27.0900
            4   C6a C    18.6900  -24.7800
            5   C1y C    22.1900  -25.6900
            6   C1y C    21.0000  -27.7900
            7   O1a O    18.5500  -27.7900
            8   O6a O    18.9700  -23.4500
            9   O6a O    17.3600  -25.2700
            10  C1y C    22.1900  -27.0900
            11  O1a O    21.0000  -29.1900
            12  O1a O    23.4500  -27.7900
            13  C1y C    27.0200  -17.6400
            14  O2x O    28.2100  -16.9400
            15  C1y C    27.0200  -18.9700
            16  C6a C    25.9700  -16.7300
            17  C1y C    29.4000  -17.6400
            18  C1y C    28.2100  -19.6700
            19  O6a O    26.2500  -15.4000
            20  O6a O    24.6400  -17.2200
            21  C1y C    29.4000  -18.9700
            22  O2a O    30.6600  -16.9400
            23  O1a O    28.2100  -21.0700
            24  O1a O    30.6600  -19.6700
            25  R   R    31.8500  -17.6400
            26  C1y C    24.7100  -21.7700
            27  C1y C    24.7100  -20.3700
            28  C1y C    23.5200  -22.4000
            29  N1b N    26.6000  -22.6800
            30  O2x O    23.5200  -19.6700
            31  C1y C    22.3300  -21.7700
            32  C5a C    26.6000  -24.0800
            33  C1y C    22.3300  -20.3700
            34  O1a O    21.1400  -22.4000
            35  C1a C    27.7200  -24.7100
            36  O5a O    25.4800  -24.7100
            37  C1b C    21.1400  -19.6700
            38  O1a O    19.9500  -20.4400
            39  O2a O    25.9000  -19.6700
            40  O2a O    23.5200  -23.8000
BOND        42
            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     4   9 2
            9     5  10 1
            10    6  11 1 #Up
            11   10  12 1 #Down
            12    6  10 1
            13   13  14 1
            14   13  15 1
            15   13  16 1 #Up
            16   14  17 1
            17   15  18 1
            18   16  19 1
            19   16  20 2
            20   17  21 1
            21   17  22 1 #Up
            22   18  23 1 #Up
            23   21  24 1 #Down
            24   22  25 1
            25   18  21 1
            26   26  27 1
            27   26  28 1
            28   26  29 1 #Down
            29   27  30 1
            30   28  31 1
            31   29  32 1
            32   30  33 1
            33   31  34 1 #Up
            34   32  35 1
            35   32  36 2
            36   33  37 1 #Up
            37   31  33 1
            38   37  38 1
            39   27  39 1 #Up
            40   15  39 1 #Down
            41   28  40 1 #Up
            42    5  40 1 #Up


entry: C15579
name: --- - Flavanone 7-O-[beta-L-rhamnosyl-(1->2)-beta-D-glucoside]
formula: C27H32O12
comment: generic compound
kcf:
ATOM        39
            1   C1y C    25.2700  -23.5200
            2   C1y C    25.2700  -24.9200
            3   O2x O    26.5300  -22.8200
            4   C1y C    26.5300  -25.6200
            5   O1a O    24.0800  -25.6200
            6   C1y C    27.7200  -23.5200
            7   C1y C    27.7200  -24.9200
            8   O1a O    26.5300  -27.0200
            9   C1a C    28.9100  -22.8200
            10  O1a O    28.9100  -25.5500
            11  C8y C    27.7200  -19.3900
            12  C8y C    27.7200  -17.9200
            13  O2x O    28.9100  -20.0900
            14  C8x C    26.4600  -20.0900
            15  C5x C    28.9100  -17.2200
            16  C8x C    26.4600  -17.2200
            17  C1y C    30.1700  -19.3900
            18  C8y C    25.2700  -19.3900
            19  C1x C    30.1700  -17.9200
            20  O5x O    28.9100  -15.8200
            21  C8x C    25.2700  -17.9200
            22  C8y C    31.3600  -20.0900
            23  O2a O    24.0800  -20.0200
            24  C8x C    31.3600  -21.4900
            25  C8x C    32.5500  -19.3900
            26  C1y C    22.8200  -20.7200
            27  C8x C    32.4800  -22.1900
            28  C8x C    33.7400  -20.0900
            29  O2x O    21.6300  -20.0200
            30  C1y C    22.8200  -22.1200
            31  C8x C    33.7400  -21.4900
            32  C1y C    20.4400  -20.7200
            33  C1y C    21.6300  -22.8200
            34  C1y C    20.4400  -22.1200
            35  C1b C    19.2500  -20.0200
            36  O1a O    21.6300  -24.2200
            37  O1a O    19.2500  -22.8200
            38  O1a O    18.1300  -20.9300
            39  O2a O    24.0353  -22.8151
BOND        43
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1 #Up
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Up
            8     6   9 1 #Up
            9     7  10 1 #Down
            10    6   7 1
            11   11  12 2
            12   11  13 1
            13   11  14 1
            14   12  15 1
            15   12  16 1
            16   13  17 1
            17   14  18 2
            18   15  19 1
            19   15  20 2
            20   16  21 2
            21   17  22 1
            22   18  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Up
            26   24  27 2
            27   25  28 1
            28   26  29 1
            29   26  30 1
            30   27  31 1
            31   29  32 1
            32   30  33 1
            33   32  34 1
            34   32  35 1 #Up
            35   33  36 1 #Up
            36   34  37 1 #Down
            37   35  38 1
            38   17  19 1
            39   18  21 1
            40   28  31 2
            41   33  34 1
            42   30  39 1 #Down
            43    1  39 1 #Down


entry: C15580
name: --- - Flavonol 7-O-beta-D-glucoside
formula: C21H20O9
comment: generic compound
kcf:
ATOM        30
            1   C8y C    26.5300  -19.6700
            2   C8y C    27.7200  -18.9700
            3   O2x O    25.2700  -18.9700
            4   C8y C    26.5300  -21.0700
            5   C8x C    28.9100  -19.6700
            6   C8x C    27.7200  -17.5700
            7   C8y C    24.0800  -19.6700
            8   C8y C    25.2700  -21.7700
            9   O1a O    27.7200  -21.7700
            10  C8x C    30.1700  -18.9700
            11  C8x C    28.9100  -16.8700
            12  C8y C    24.0800  -21.0700
            13  C8x C    22.8900  -18.9700
            14  O5x O    25.2700  -23.1700
            15  C8x C    30.1700  -17.5700
            16  C8x C    22.8900  -21.7700
            17  C8y C    21.6300  -19.6700
            18  C8x C    21.6300  -21.0700
            19  C1y C    16.8000  -19.7400
            20  O2x O    17.9900  -18.9700
            21  C1y C    16.8000  -21.0700
            22  C1b C    15.5400  -18.9700
            23  C1y C    19.1800  -19.7400
            24  C1y C    17.9900  -21.7700
            25  O1a O    15.5400  -21.7700
            26  O1a O    14.3500  -19.6700
            27  C1y C    19.1800  -21.0700
            28  O1a O    17.9900  -23.1700
            29  O1a O    20.4400  -21.7700
            30  O2a O    20.4098  -19.0710
BOND        33
            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    6  11 1
            11    7  12 2
            12    7  13 1
            13    8  14 2
            14   10  15 1
            15   12  16 1
            16   13  17 2
            17   16  18 2
            18    8  12 1
            19   11  15 2
            20   17  18 1
            21   19  20 1
            22   19  21 1
            23   19  22 1 #Up
            24   20  23 1
            25   21  24 1
            26   21  25 1 #Down
            27   22  26 1
            28   23  27 1
            29   24  28 1 #Up
            30   27  29 1 #Down
            31   24  27 1
            32   23  30 1 #Up
            33   17  30 1


entry: C15581
name: --- - Flavonol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside
formula: C27H30O13
comment: generic compound
kcf:
ATOM        40
            1   C8y C    24.8500  -18.2700
            2   C8y C    24.8500  -19.7400
            3   C8y C    26.0400  -17.5700
            4   O2x O    23.5900  -17.5700
            5   C8y C    23.5900  -20.4400
            6   O2a O    26.0400  -20.3700
            7   C8x C    26.0400  -16.1700
            8   C8x C    27.3000  -18.2700
            9   C8y C    22.4000  -18.2700
            10  C8y C    22.4000  -19.6700
            11  O5x O    23.5900  -21.7700
            12  C1y C    27.2300  -21.0700
            13  C8x C    27.2300  -15.4700
            14  C8x C    28.4900  -17.5700
            15  C8x C    21.1400  -17.5700
            16  C8x C    21.1400  -20.4400
            17  O2x O    28.4900  -20.3700
            18  C1y C    27.2300  -22.4700
            19  C8x C    28.4900  -16.1700
            20  C8x C    19.9500  -18.2700
            21  C8x C    19.9500  -19.6700
            22  C1y C    29.6800  -21.0700
            23  C1y C    28.4900  -23.1700
            24  C1y C    29.6800  -22.4700
            25  C1b C    30.8700  -20.3700
            26  O1a O    28.4900  -24.5700
            27  O1a O    30.8700  -23.1700
            28  O1a O    31.9200  -21.2800
            29  C1y C    24.8500  -23.8700
            30  O2x O    23.5900  -23.1700
            31  C1y C    24.8500  -25.2700
            32  C1y C    22.4000  -23.8700
            33  C1y C    23.5900  -25.9700
            34  O1a O    26.0400  -25.9700
            35  C1y C    22.4000  -25.2700
            36  C1b C    21.2100  -23.1700
            37  O1a O    23.5900  -27.3700
            38  O1a O    21.2100  -25.9700
            39  O1a O    20.1600  -24.0800
            40  O2a O    26.0566  -23.1600
BOND        44
            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 1
            10    5  11 2
            11   12   6 1 #Down
            12    7  13 1
            13    8  14 2
            14    9  15 1
            15   10  16 1
            16   12  17 1
            17   12  18 1
            18   13  19 2
            19   15  20 2
            20   16  21 2
            21   17  22 1
            22   18  23 1
            23   22  24 1
            24   22  25 1 #Down
            25   23  26 1 #Down
            26   24  27 1 #Up
            27   25  28 1
            28    9  10 2
            29   14  19 1
            30   20  21 1
            31   23  24 1
            32   29  30 1
            33   29  31 1
            34   30  32 1
            35   31  33 1
            36   31  34 1 #Down
            37   32  35 1
            38   32  36 1 #Up
            39   33  37 1 #Up
            40   35  38 1 #Down
            41   36  39 1
            42   33  35 1
            43   29  40 1 #Up
            44   18  40 1 #Up


entry: C15582
name: --- - Flavonol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside
formula: C33H40O18
comment: generic compound
kcf:
ATOM        51
            1   C1y C    29.6800  -25.4100
            2   O2x O    28.4900  -24.6400
            3   C1y C    29.6800  -26.7400
            4   C1b C    30.9400  -24.6400
            5   C1y C    27.3000  -25.4100
            6   C1y C    28.4900  -27.4400
            7   O1a O    30.9400  -27.4400
            8   O1a O    32.1300  -25.3400
            9   C1y C    27.3000  -26.7400
            10  O1a O    28.4900  -28.8400
            11  O1a O    26.0400  -27.4400
            12  C8y C    24.8500  -16.9400
            13  C8y C    24.8500  -18.4100
            14  C8y C    26.0400  -16.2400
            15  O2x O    23.5900  -16.2400
            16  C8y C    23.5900  -19.1100
            17  O2a O    26.0400  -19.0400
            18  C8x C    26.0400  -14.8400
            19  C8x C    27.2300  -16.9400
            20  C8y C    22.4000  -16.9400
            21  C8y C    22.4000  -18.3400
            22  O5x O    23.5900  -20.4400
            23  C1y C    27.1600  -19.7400
            24  C8x C    27.1600  -14.1400
            25  C8x C    28.4200  -16.2400
            26  C8x C    21.1400  -16.2400
            27  C8x C    21.1400  -19.1100
            28  O2x O    28.4200  -19.0400
            29  C1y C    27.1600  -21.1400
            30  C8x C    28.4200  -14.8400
            31  C8x C    19.9500  -16.9400
            32  C8x C    19.9500  -18.3400
            33  C1y C    29.6100  -19.7400
            34  C1y C    28.4200  -21.8400
            35  C1y C    29.6100  -21.1400
            36  C1b C    30.8000  -19.0400
            37  O1a O    28.4200  -23.2400
            38  O1a O    30.8000  -21.8400
            39  O1a O    31.8500  -19.9500
            40  C1y C    24.8500  -22.5400
            41  O2x O    23.5900  -21.8400
            42  C1y C    24.8500  -23.9400
            43  C1y C    22.4000  -22.5400
            44  C1y C    23.5900  -24.6400
            45  C1y C    22.4000  -23.9400
            46  C1b C    21.2100  -21.8400
            47  O1a O    23.5900  -25.9700
            48  O1a O    21.2100  -24.6400
            49  O1a O    20.1600  -22.7500
            50  O2a O    26.0400  -21.7700
            51  O2a O    26.0566  -24.6500
BOND        56
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Up
            7     4   8 1
            8     5   9 1
            9     6  10 1 #Down
            10    9  11 1 #Up
            11    6   9 1
            12   12  13 2
            13   12  14 1
            14   12  15 1
            15   13  16 1
            16   13  17 1
            17   14  18 2
            18   14  19 1
            19   15  20 1
            20   16  21 1
            21   16  22 2
            22   23  17 1 #Down
            23   18  24 1
            24   19  25 2
            25   20  26 1
            26   21  27 1
            27   23  28 1
            28   23  29 1
            29   24  30 2
            30   26  31 2
            31   27  32 2
            32   28  33 1
            33   29  34 1
            34   33  35 1
            35   33  36 1 #Down
            36   34  37 1 #Down
            37   35  38 1 #Up
            38   36  39 1
            39   20  21 2
            40   25  30 1
            41   31  32 1
            42   34  35 1
            43   40  41 1
            44   40  42 1
            45   41  43 1
            46   42  44 1
            47   43  45 1
            48   43  46 1 #Up
            49   44  47 1 #Up
            50   45  48 1 #Down
            51   46  49 1
            52   44  45 1
            53   40  50 1 #Up
            54   29  50 1 #Up
            55   42  51 1 #Down
            56    5  51 1 #Down


entry: C15583
name: --- - Phenyl acetate
formula: C8H8O2
comment: generic compound
kcf:
ATOM        10
            1   C8y C    25.5849  -19.4706
            2   C8x C    24.8660  -18.2783
            3   C8x C    24.9711  -20.7450
            4   O7a O    27.0988  -19.4706
            5   C8x C    23.4690  -18.2434
            6   C8x C    23.5157  -20.7333
            7   C7a C    27.7359  -20.5695
            8   C8x C    22.7792  -19.5234
            9   C1a C    27.0930  -21.8029
            10  O7a O    29.0920  -20.5872
BOND        10
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     7   9 1
            9     7  10 2
            10    6   8 1


entry: C15584
name: --- - Phenol
formula: C6H6O
comment: generic compound
kcf:
ATOM        7
            1   C8y C    25.8937  -19.2966
            2   C8x C    24.6922  -19.9933
            3   C8x C    27.1143  -19.9933
            4   O1a O    25.8937  -17.9098
            5   C8x C    24.6922  -21.3992
            6   C8x C    27.1143  -21.3992
            7   C8x C    25.8937  -22.1086
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: C15586
name: --- - N-D-Ribosylpurine - Purine nucleoside
formula: C10H12N4O4
comment: generic compound
kcf:
ATOM        18
            1   N4y N    27.7923  -18.7740
            2   C1y C    27.0220  -21.3050
            3   C8y C    26.5208  -18.3766
            4   C8x C    28.5809  -17.7103
            5   O2x O    25.9278  -20.5102
            6   C1y C    26.6247  -22.5582
            7   C8y C    26.5208  -17.0317
            8   N5x N    25.3530  -19.0552
            9   N5x N    27.7983  -16.6221
            10  C1y C    24.8701  -21.2866
            11  C1y C    25.2980  -22.5582
            12  O1a O    27.4133  -23.6280
            13  C8x C    25.3530  -16.3652
            14  C8x C    24.2038  -18.3766
            15  C1b C    23.6046  -20.8893
            16  O1a O    24.5217  -23.6402
            17  N5x N    24.2038  -17.0317
            18  O1a O    23.3174  -19.5871
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: C15587
name: --- - Purine
formula: C5H4N4
comment: generic compound
kcf:
ATOM        9
            1   C8y C    26.0870  -19.3306
            2   C8y C    26.0870  -20.7194
            3   N4x N    27.5553  -18.8995
            4   C8x C    24.8778  -18.6302
            5   N5x N    27.4100  -21.1564
            6   N5x N    24.8778  -21.4138
            7   C8x C    28.2301  -20.0250
            8   N5x N    23.6684  -19.3306
            9   C8x C    23.6625  -20.7194
BOND        10
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     6   9 2
            9     5   7 2
            10    8   9 1


entry: C15588
name: --- - Glycol
formula: C2H6O2
comment: generic compound
kcf:
ATOM        4
            1   C1b C    24.9892  -16.2627
            2   C1b C    26.3908  -16.2627
            3   O1a O    24.2944  -17.4773
            4   O1a O    27.0856  -17.4773
BOND        3
            1     1   2 1
            2     1   3 1
            3     2   4 1


entry: C15589
name: --- - Chalcone
formula: C15H12O
comment: generic compound
kcf:
ATOM        16
            1   C8y C    28.1196  -16.9286
            2   C5a C    26.8989  -17.6355
            3   C2b C    25.6782  -16.9696
            4   O5a O    26.8640  -19.0371
            5   C2b C    24.4985  -17.6763
            6   C8x C    29.3532  -17.6388
            7   C8x C    30.5647  -16.9372
            8   C8x C    30.5630  -15.5372
            9   C8x C    29.3294  -14.8271
            10  C8x C    28.1179  -15.5286
            11  C8y C    23.2905  -17.0049
            12  C8x C    23.3378  -15.6106
            13  C8x C    22.0441  -14.9305
            14  C8x C    20.8432  -15.6501
            15  C8x C    20.8659  -17.0444
            16  C8x C    22.0896  -17.7246
BOND        17
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     3   5 2
            5     1   6 2
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10    1  10 1
            11    5  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: C15591
formula: C18H18O7
name:
--- 
- 2-Acetyl-6-(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)-3-hydroxy-6- methyl-2,4-cyclohexadien-1-one

kcf:
ATOM        25
            1   C1z C    26.2329  -15.8489
            2   C8y C    23.9220  -15.8431
            3   C2x C    26.2269  -17.1911
            4   C5x C    27.3998  -15.1837
            5   C1a C    26.1978  -14.4252
            6   C8y C    23.9162  -17.1852
            7   C8y C    22.7667  -15.1720
            8   O1a O    25.0774  -17.8621
            9   C2x C    27.3940  -17.8621
            10  C2y C    28.5552  -15.8606
            11  O5x O    27.3357  -13.7891
            12  C8y C    22.7667  -17.8504
            13  C8y C    21.5996  -15.8431
            14  O1a O    22.7667  -13.8242
            15  C2y C    28.5552  -17.1969
            16  C5a C    29.7689  -15.1662
            17  C8y C    21.5996  -17.1852
            18  C5a C    22.7667  -19.2509
            19  C1a C    20.3918  -15.1429
            20  O1a O    29.7631  -17.8971
            21  C1a C    30.9767  -15.8665
            22  O5a O    29.7748  -13.7717
            23  O1a O    20.3918  -17.8795
            24  C1a C    21.5589  -19.9511
            25  O5a O    23.9746  -19.9452
BOND        26
            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   9 2
            8     4  10 1
            9     4  11 2
            10    6  12 1
            11    7  13 2
            12    7  14 1
            13    9  15 1
            14   10  16 1
            15   12  17 2
            16   12  18 1
            17   13  19 1
            18   15  20 1
            19   16  21 1
            20   16  22 2
            21   17  23 1
            22   18  24 1
            23   18  25 2
            24    6   8 1
            25   10  15 2
            26   13  17 1


entry: C15598
name: --- - Favan-3-ol
formula: C15H14O2
comment: generic compound
kcf:
ATOM        17
            1   C8y C    23.9100  -16.5154
            2   C8y C    23.9100  -17.9153
            3   O2x O    25.1749  -15.8184
            4   C8x C    22.6940  -15.8184
            5   C1x C    25.1389  -18.6241
            6   C8x C    22.6940  -18.6298
            7   C1y C    26.3618  -16.4966
            8   C8x C    21.4883  -16.5154
            9   C1y C    26.3735  -17.9210
            10  C8x C    21.4883  -17.9153
            11  C8y C    27.5675  -15.7997
            12  C8x C    27.5616  -14.4114
            13  C8x C    28.7719  -16.4850
            14  C8x C    28.7544  -13.7085
            15  C8x C    29.9543  -15.7881
            16  C8x C    29.9660  -14.3997
            17  O1a O    27.5986  -18.6266
BOND        19
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 2
            10    7  11 1
            11   11  12 1
            12   11  13 2
            13   12  14 2
            14   13  15 1
            15   14  16 1
            16    7   9 1
            17    8  10 1
            18   15  16 2
            19    9  17 1


entry: C15599
name: --- - 6-(2-Amino-2-carboxyethyl)-7,8-dioxo-7,8-dihydroquinoline-2,4- dicarboxylate
formula: C14H14N2O8
kcf:
ATOM        24
            1   C2x C    25.7882  -17.9062
            2   C2y C    24.6100  -17.2188
            3   C2y C    26.9740  -17.2275
            4   C2y C    26.9821  -15.8286
            5   C1y C    28.1832  -17.9117
            6   C5x C    25.7872  -15.1292
            7   N1x N    28.1919  -15.1371
            8   C1x C    29.3950  -17.2280
            9   C6a C    28.2394  -19.2945
            10  C5x C    24.6480  -15.8286
            11  O5x O    25.7872  -13.7491
            12  C1y C    29.4012  -15.8373
            13  O6a O    26.9734  -19.9857
            14  O6a O    29.3693  -19.9942
            15  O5x O    23.3763  -15.1371
            16  C6a C    30.5879  -15.1536
            17  O6a O    31.7893  -15.8534
            18  O6a O    30.6035  -13.7826
            19  C1b C    23.3789  -17.9448
            20  C1c C    22.1241  -17.2356
            21  C6a C    20.8779  -17.9707
            22  O6a O    19.6305  -17.2662
            23  O6a O    20.8919  -19.4316
            24  N1a N    22.1111  -15.7642
BOND        25
            1     1   2 2
            2     3   1 1
            3     3   4 2
            4     3   5 1
            5     4   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     2  10 1
            10    6  11 2
            11    7  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 2
            15   12  16 1
            16   16  17 1
            17   16  18 2
            18    6  10 1
            19    8  12 1
            20    2  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   21  23 2
            25   20  24 1


entry: C15600
name: --- - 5,6,7,8-Tetrahydropteridine
formula: C6H8N4
comment: generic compound
kcf:
ATOM        10
            1   C8y C    25.7934  -17.5688
            2   C8y C    25.7350  -16.1639
            3   C8x C    26.9354  -18.2705
            4   N1x N    24.5230  -18.2647
            5   N5x N    26.9516  -15.4736
            6   N1x N    24.5230  -15.4619
            7   N5x N    28.1521  -17.5791
            8   C1x C    23.3110  -17.5688
            9   C8x C    28.1638  -16.1742
            10  C1x C    23.3110  -16.1639
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     6  10 1
            10    7   9 1
            11    8  10 1


entry: C15604
name: --- - Prenal
formula: C5H8O
comment: generic compound
kcf:
ATOM        6
            1   C2b C    25.7491  -17.9456
            2   C2c C    24.5426  -17.2428
            3   C4a C    26.9614  -17.2428
            4   C1a C    23.3303  -17.9456
            5   C1a C    24.5426  -15.8431
            6   O4a O    28.1738  -17.9456
BOND        5
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 2


entry: C15605
name: --- - N-Formyl-D-kynurenine
formula: C11H12N2O4
kcf:
ATOM        17
            1   C8y C    25.3732  -18.2208
            2   C8y C    26.5734  -18.8995
            3   C5a C    25.3668  -16.8510
            4   C8x C    24.1918  -18.8995
            5   C8x C    26.5734  -20.2820
            6   N1b N    28.3517  -18.3340
            7   C1b C    24.1856  -16.1724
            8   O5a O    26.5546  -16.1660
            9   C8x C    24.1918  -20.2820
            10  C8x C    25.3732  -20.9794
            11  C4a C    29.5393  -19.0188
            12  C1c C    24.1793  -14.8026
            13  O4a O    29.5455  -20.3824
            14  C6a C    22.9979  -14.1238
            15  N1a N    25.3606  -14.1176
            16  O6a O    22.9979  -12.7604
            17  O6a O    21.8167  -14.8150
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12   11  13 2
            13   12  14 1
            14   12  15 1 #Down
            15   14  16 1
            16   14  17 2
            17    9  10 2


entry: C15606
name: --- - 1,2-Dihydroxy-5-(methylthio)pent-1-en-3-one
formula: C6H10O3S
kcf:
ATOM        10
            1   O1a O    11.6200  -13.4400
            2   C2b C    12.8324  -14.1400
            3   C2c C    14.0449  -13.4400
            4   C5a C    15.2573  -14.1400
            5   C1b C    16.4697  -13.4400
            6   C1b C    17.6822  -14.1400
            7   S2a S    18.8946  -13.4400
            8   O1a O    14.0449  -12.0402
            9   O5a O    15.2573  -15.5400
            10  C1a C    20.1111  -14.1423
BOND        9
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     3   8 1
            8     4   9 2
            9     7  10 1


entry: C15607
name: --- - 3-Oxo-3-ureidopropanoate - Malonuric acid
formula: C4H6N2O4
kcf:
ATOM        10
            1   O6a O    12.2500  -13.2300
            2   C6a C    13.4624  -12.5300
            3   C1b C    14.6749  -13.2300
            4   C5a C    15.8873  -12.5300
            5   N1b N    17.0997  -13.2300
            6   C5a C    18.3122  -12.5300
            7   N1a N    19.5246  -13.2300
            8   O6a O    13.4624  -11.1302
            9   O5a O    15.8873  -11.1300
            10  O5a O    18.3122  -11.1303
BOND        9
            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     2   8 2
            8     4   9 2
            9     6  10 2


entry: C15608
name: --- - Flavone
formula: C15H10O2
comment: generic compound
kcf:
ATOM        17
            1   C8y C    23.9718  -17.9298
            2   C8y C    23.9076  -16.5260
            3   C8y C    25.1133  -18.6287
            4   C8x C    22.6961  -18.6230
            5   O2x O    25.1250  -15.8271
            6   C8x C    22.6961  -15.8212
            7   C8x C    26.3250  -17.9414
            8   O5x O    25.1076  -20.0326
            9   C8x C    21.4845  -17.9298
            10  C8y C    26.3307  -16.5377
            11  C8x C    21.4845  -16.5260
            12  C8y C    27.5481  -15.8387
            13  C8x C    28.7538  -16.5494
            14  C8x C    27.5481  -14.4408
            15  C8x C    29.9712  -15.8504
            16  C8x C    28.7655  -13.7534
            17  C8x C    29.9770  -14.4524
BOND        19
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11   10  12 1
            12   12  13 2
            13   12  14 1
            14   13  15 1
            15   14  16 2
            16   15  17 2
            17    7  10 2
            18    9  11 1
            19   16  17 1


entry: C15609
name: --- - 3',5'-Dihydroxyflavanone
formula: C15H12O4
comment: generic compound
kcf:
ATOM        19
            1   C8y C    23.8788  -17.2293
            2   C8y C    23.8788  -18.6287
            3   C5x C    25.0908  -19.3284
            4   C1x C    26.3030  -18.6287
            5   C1y C    26.3030  -17.2293
            6   O2x O    25.0908  -16.5295
            7   C8x C    22.6667  -16.5295
            8   C8x C    21.4544  -17.2293
            9   C8x C    21.4544  -18.6287
            10  C8x C    22.6667  -19.3284
            11  C8y C    27.5337  -16.5184
            12  C8x C    28.7384  -17.2140
            13  C8y C    29.9503  -16.5140
            14  C8x C    29.9503  -15.1142
            15  C8y C    28.7456  -14.4189
            16  C8x C    27.5336  -15.1187
            17  O5x O    25.0907  -20.7490
            18  O1a O    28.7453  -13.0367
            19  O1a O    31.1727  -17.2195
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12    5  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19    3  17 2
            20   15  18 1
            21   13  19 1


entry: C15610
name: --- - Cholest-5-ene-3beta,26-diol - 26-Hydroxycholesterol - Cholest-5-ene-3beta,27-diol
formula: C27H46O2
kcf:
ATOM        29
            1   C1y C    25.6637  -17.5586
            2   C1y C    24.4897  -18.2361
            3   C1z C    25.6637  -16.2035
            4   C1x C    28.0118  -17.5586
            5   C1y C    23.3214  -17.5586
            6   C1x C    24.4838  -19.5912
            7   C1y C    26.8495  -15.5259
            8   C1x C    24.4897  -15.5259
            9   C1a C    25.6578  -14.8484
            10  C1x C    28.0118  -16.2035
            11  C1z C    22.1357  -18.2361
            12  C1x C    23.3214  -16.2035
            13  C2x C    23.3214  -20.2687
            14  C1c C    26.8495  -14.1707
            15  C2y C    22.1357  -19.5912
            16  C1x C    20.9675  -17.5586
            17  C1a C    22.1240  -16.8810
            18  C1b C    28.0469  -13.4815
            19  C1a C    25.6461  -13.4757
            20  C1x C    20.9675  -20.2687
            21  C1x C    19.7936  -18.2361
            22  C1b C    29.2444  -14.1765
            23  C1y C    19.7936  -19.5912
            24  C1b C    30.4417  -13.4815
            25  O1a O    18.6079  -20.2687
            26  C1c C    31.6449  -14.1765
            27  C1b C    32.8423  -13.4872
            28  C1a C    31.6391  -15.5610
            29  O1a O    34.0543  -14.1890
BOND        32
            1     1   4 1
            2     2   5 1
            3     2   6 1
            4     3   7 1
            5     3   8 1
            6     3   9 1 #Up
            7     4  10 1
            8     5  11 1
            9     5  12 1
            10    6  13 1
            11    7  14 1
            12   11  15 1
            13   11  16 1
            14   11  17 1 #Up
            15   14  18 1
            16   14  19 1 #Down
            17   15  20 1
            18   16  21 1
            19   18  22 1
            20   20  23 1
            21   22  24 1
            22   23  25 1 #Up
            23   24  26 1
            24   26  27 1
            25   26  28 1
            26    7  10 1
            27    8  12 1
            28   13  15 2
            29   21  23 1
            30    1   2 1
            31    1   3 1
            32   27  29 1


entry: C15612
name: --- - Senecionine N-oxide
formula: C18H25NO6
kcf:
ATOM        25
            1   C1y C    26.2819  -19.1109
            2   C1y C    25.1062  -18.4193
            3   N2y N    26.2995  -20.1760 #+
            4   C2y C    27.4823  -18.4381
            5   C1x C    23.9888  -19.6255
            6   O7x O    25.1062  -17.0547
            7   C1x C    25.0234  -20.8199
            8   C1x C    27.5592  -20.8199
            9   C2x C    28.5168  -19.6255
            10  C1x C    27.4823  -17.0604
            11  C7x C    23.9118  -16.3687
            12  O7x O    28.6826  -16.3804
            13  C2y C    23.9118  -14.9912
            14  O7x O    22.7173  -17.0604
            15  C7x C    28.6884  -14.9969
            16  C1x C    25.1062  -14.2995
            17  C2b C    22.7173  -14.2995
            18  C1z C    27.4939  -14.3052
            19  O7x O    29.8700  -14.2995
            20  C1y C    26.2995  -14.9912
            21  C1a C    21.5240  -14.9912
            22  C1a C    26.7963  -13.1048
            23  O1a O    27.8486  -12.9698
            24  C1a C    26.2936  -16.2987
            25  O0  O    26.2995  -21.5760 #-
BOND        27
            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
            8     4   9 2
            9     4  10 1
            10    6  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   13  16 1
            16   13  17 2
            17   15  18 1
            18   15  19 2
            19   16  20 1
            20   17  21 1
            21   18  22 1 #Down
            22   18  23 1 #Up
            23   20  24 1 #Down
            24    5   7 1
            25    8   9 1
            26   18  20 1
            27    3  25 1


entry: C15613
name: --- - (25R)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oyl-CoA
formula: C48H80N7O20P3S
kcf:
ATOM        79
            1   C1y C    34.6055  -22.6415
            2   C1y C    35.6475  -23.2839
            3   C1z C    34.5485  -21.3442
            4   C1x C    32.2802  -22.6474
            5   C1y C    36.7721  -22.6603
            6   C1y C    35.6415  -24.5758
            7   C1y C    33.4166  -20.7075
            8   C1y C    35.6660  -20.7075
            9   C1a C    34.5938  -20.5061
            10  C1x C    32.2932  -21.3442
            11  C1z C    37.8710  -23.3086
            12  C1x C    36.7780  -21.3626
            13  C1x C    36.7407  -25.2240
            14  O1a O    34.5238  -25.1993
            15  C1c C    33.3594  -19.4041
            16  C1y C    37.8524  -24.5946
            17  C1x C    39.0016  -22.6849
            18  C1a C    37.8653  -22.0050
            19  C1b C    32.2989  -18.7688
            20  C1a C    34.7642  -18.2660
            21  C1x C    38.9585  -25.2485
            22  C1x C    40.1019  -23.3459
            23  C1b C    31.1684  -19.4170
            24  C1y C    40.0831  -24.6247
            25  C1b C    30.0319  -18.7688
            26  O1a O    41.1892  -25.2858
            27  C1c C    28.9144  -19.4170
            28  C5a C    27.7710  -18.7688
            29  C1a C    28.9144  -20.7261
            30  S2a S    26.6460  -19.4170
            31  O5a O    27.7651  -17.4524
            32  C1b C    25.4967  -18.7560
            33  C1b C    24.3604  -19.4170
            34  N1b N    23.2113  -18.7560
            35  C5a C    22.0748  -19.4170
            36  C1b C    20.9315  -18.7560
            37  O5a O    22.0748  -20.7449
            38  C1b C    19.7822  -19.4170
            39  N1b N    18.6457  -18.7560
            40  C5a C    17.4964  -19.4170
            41  C1c C    16.3601  -18.7560
            42  O5a O    17.4964  -20.7449
            43  C1d C    15.2108  -19.4170
            44  O1a O    16.3601  -17.4467
            45  C1b C    14.0617  -18.7560
            46  C1a C    15.1992  -20.5965
            47  C1a C    15.1863  -18.0575
            48  O2b O    12.9311  -19.4870
            49  P1b P    11.5600  -19.4415
            50  O2c O    11.5470  -16.7541
            51  O1c O    11.5412  -21.0042
            52  O3b O    10.2250  -19.4229
            53  P1b P    11.5470  -13.9616
            54  O2b O    13.6540  -13.9300
            55  O1c O    11.5600  -12.6207
            56  O3b O    10.2250  -13.9300
            57  C1b C    15.4572  -13.0845
            58  C1y C    16.6871  -13.4676
            59  C1y C    17.1134  -14.7277
            60  O2x O    17.7686  -12.7015
            61  C1y C    18.4600  -14.7277
            62  O2b O    16.4407  -15.6854
            63  C1y C    18.8618  -13.4862
            64  O1a O    19.2391  -15.7905
            65  P1b P    15.0381  -15.6666
            66  N4y N    19.4120  -11.1935
            67  O1c O    15.1432  -14.4065
            68  O1c O    13.7533  -15.7042
            69  O3b O    15.0322  -17.0016
            70  C8y C    17.1076  -11.1935
            71  C8x C    19.4120   -9.8656
            72  C8y C    17.1076   -9.8656
            73  N5x N    15.9397  -11.8734
            74  N5x N    18.2498   -9.1860
            75  C8y C    15.9397   -9.2046
            76  C8x C    14.8033  -11.1935
            77  N5x N    14.8033   -9.8656
            78  N1a N    15.9397   -7.8934
            79  O1a O    35.7104  -19.2872
BOND        85
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Down
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1 #Up
            14    7  15 1
            15   11  16 1
            16   11  17 1
            17   11  18 1 #Down
            18   15  19 1
            19   15  20 1 #Up
            20   16  21 1
            21   17  22 1
            22   19  23 1
            23   21  24 1
            24   23  25 1
            25   24  26 1 #Up
            26   25  27 1
            27   27  28 1
            28   27  29 1 #Up
            29   28  30 1
            30   28  31 2
            31   30  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   35  37 2
            37   36  38 1
            38   38  39 1
            39   39  40 1
            40   40  41 1
            41   40  42 2
            42   41  43 1
            43   41  44 1
            44   43  45 1
            45   43  46 1
            46   43  47 1
            47   45  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 1
            51   49  52 2
            52   50  53 1
            53   53  54 1
            54   53  55 1
            55   53  56 2
            56   54  57 1
            57   58  57 1 #Up
            58   58  59 1
            59   58  60 1
            60   59  61 1
            61   59  62 1 #Down
            62   60  63 1
            63   61  64 1 #Down
            64   62  65 1
            65   63  66 1 #Up
            66   65  67 1
            67   65  68 1
            68   65  69 2
            69   66  70 1
            70   66  71 1
            71   70  72 2
            72   70  73 1
            73   71  74 2
            74   72  75 1
            75   73  76 2
            76   75  77 2
            77   75  78 1
            78    7  10 1
            79    8  12 1
            80   13  16 1
            81   22  24 1
            82   61  63 1
            83   72  74 1
            84   76  77 1
            85    8  79 1 #Up


entry: C15614
name: --- - (24R,25R)-3alpha,7alpha,12alpha,24-Tetrahydroxy-5beta-cholestan-26- oyl-CoA
formula: C48H80N7O21P3S
kcf:
ATOM        80
            1   C1y C    34.5904  -22.6774
            2   C1y C    35.7040  -23.3208
            3   C1z C    34.6033  -21.3780
            4   C1x C    32.3314  -22.6833
            5   C1y C    36.8304  -22.6962
            6   C1y C    35.6980  -24.6148
            7   C1y C    33.3996  -20.7403
            8   C1y C    35.7226  -20.7403
            9   C1a C    34.6487  -20.5386
            10  C1x C    32.3444  -21.3780
            11  C1z C    37.9311  -23.3456
            12  C1x C    36.8363  -21.3965
            13  C1x C    36.7990  -25.2640
            14  O1a O    34.5786  -25.2393
            15  C1c C    33.4123  -19.4349
            16  C1y C    37.9124  -24.6336
            17  C1x C    39.0635  -22.7209
            18  C1a C    37.9254  -22.0399
            19  C1b C    32.3501  -18.7986
            20  C1a C    34.8193  -18.2950
            21  C1x C    39.0203  -25.2885
            22  C1x C    40.1655  -23.3829
            23  C1b C    31.2178  -19.4478
            24  C1y C    40.1467  -24.6638
            25  C1c C    30.0795  -18.7986
            26  O1a O    41.2545  -25.3259
            27  C1c C    28.9603  -19.4478
            28  C5a C    27.8150  -18.7986
            29  C1a C    28.9603  -20.7590
            30  S2a S    26.6883  -19.4478
            31  O5a O    27.8091  -17.4801
            32  C1b C    25.5371  -18.7857
            33  C1b C    24.3990  -19.4478
            34  N1b N    23.2481  -18.7857
            35  C5a C    22.1098  -19.4478
            36  C1b C    20.9647  -18.7857
            37  O5a O    22.1098  -20.7778
            38  C1b C    19.8136  -19.4478
            39  N1b N    18.6753  -18.7857
            40  C5a C    17.5241  -19.4478
            41  C1c C    16.3860  -18.7857
            42  O5a O    17.5241  -20.7778
            43  C1d C    15.2349  -19.4478
            44  O1a O    16.3860  -17.4744
            45  C1b C    14.0840  -18.7857
            46  C1a C    15.2233  -20.6292
            47  C1a C    15.2104  -18.0861
            48  O2b O    12.9516  -19.5179
            49  P1b P    11.5783  -19.4723
            50  O2c O    11.5653  -16.7807
            51  O1c O    11.5595  -21.0375
            52  O3b O    10.2412  -19.4537
            53  P1b P    11.5653  -13.9837
            54  O2b O    13.6757  -13.9521
            55  O1c O    11.5783  -12.6407
            56  O3b O    10.2412  -13.9521
            57  C1b C    15.4817  -13.1053
            58  C1y C    16.7136  -13.4890
            59  C1y C    17.1405  -14.7511
            60  O2x O    17.7968  -12.7216
            61  C1y C    18.4893  -14.7511
            62  O2b O    16.4668  -15.7103
            63  C1y C    18.8917  -13.5076
            64  O1a O    19.2696  -15.8155
            65  P1b P    15.0619  -15.6914
            66  N4y N    19.4428  -11.2113
            67  O1c O    15.1672  -14.4293
            68  O1c O    13.7751  -15.7291
            69  O3b O    15.0560  -17.0286
            70  C8y C    17.1347  -11.2113
            71  C8x C    19.4428   -9.8812
            72  C8y C    17.1347   -9.8812
            73  N5x N    15.9650  -11.8922
            74  N5x N    18.2787   -9.2006
            75  C8y C    15.9650   -9.2192
            76  C8x C    14.8268  -11.2113
            77  N5x N    14.8268   -9.8812
            78  N1a N    15.9650   -7.9059
            79  O1a O    35.7670  -19.3178
            80  O1a O    30.0750  -17.4302
BOND        86
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Down
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1 #Up
            14    7  15 1
            15   11  16 1
            16   11  17 1
            17   11  18 1 #Down
            18   15  19 1
            19   15  20 1 #Up
            20   16  21 1
            21   17  22 1
            22   19  23 1
            23   21  24 1
            24   23  25 1
            25   24  26 1 #Up
            26   25  27 1
            27   27  28 1
            28   27  29 1 #Up
            29   28  30 1
            30   28  31 2
            31   30  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   35  37 2
            37   36  38 1
            38   38  39 1
            39   39  40 1
            40   40  41 1
            41   40  42 2
            42   41  43 1
            43   41  44 1
            44   43  45 1
            45   43  46 1
            46   43  47 1
            47   45  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 1
            51   49  52 2
            52   50  53 1
            53   53  54 1
            54   53  55 1
            55   53  56 2
            56   54  57 1
            57   58  57 1 #Up
            58   58  59 1
            59   58  60 1
            60   59  61 1
            61   59  62 1 #Down
            62   60  63 1
            63   61  64 1 #Down
            64   62  65 1
            65   63  66 1 #Up
            66   65  67 1
            67   65  68 1
            68   65  69 2
            69   66  70 1
            70   66  71 1
            71   70  72 2
            72   70  73 1
            73   71  74 2
            74   72  75 1
            75   73  76 2
            76   75  77 2
            77   75  78 1
            78    7  10 1
            79    8  12 1
            80   13  16 1
            81   22  24 1
            82   61  63 1
            83   72  74 1
            84   76  77 1
            85    8  79 1 #Up
            86   25  80 1 #Down


entry: C15615
name: --- - 7-Hydroxyisoflavone
formula: C15H10O3
comment: generic compound
kcf:
ATOM        18
            1   C8y C    21.4905  -15.1203
            2   C8x C    21.4905  -16.5203
            3   C8x C    22.7029  -17.2203
            4   C8y C    23.9154  -16.5203
            5   C8y C    23.9154  -15.1203
            6   C8x C    22.7029  -14.4202
            7   C8y C    25.1279  -17.2203
            8   C8y C    26.3403  -16.5203
            9   C8x C    26.3403  -15.1203
            10  O2x O    25.1279  -14.4202
            11  C8y C    27.5379  -17.2118
            12  C8x C    27.5379  -18.6201
            13  C8x C    28.7505  -19.3201
            14  C8x C    29.9629  -18.6201
            15  C8x C    29.9629  -17.2118
            16  C8x C    28.7504  -16.5118
            17  O5x O    25.1279  -18.6204
            18  O1a O    20.2776  -14.4200
BOND        20
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19    7  17 2
            20    1  18 1


entry: C15616
name: --- - 7-Methoxyisoflavone
formula: C16H12O3
comment: generic compound
kcf:
ATOM        19
            1   C8y C    22.0500  -15.1199
            2   C8x C    22.0500  -16.5199
            3   C8x C    23.2624  -17.2199
            4   C8y C    24.4748  -16.5199
            5   C8y C    24.4748  -15.1199
            6   C8x C    23.2624  -14.4199
            7   C8y C    25.6873  -17.2199
            8   C8y C    26.8997  -16.5199
            9   C8x C    26.8997  -15.1199
            10  O2x O    25.6873  -14.4199
            11  C8y C    28.0972  -17.2114
            12  C8x C    28.0972  -18.6196
            13  C8x C    29.3098  -19.3196
            14  C8x C    30.5222  -18.6196
            15  C8x C    30.5222  -17.2114
            16  C8x C    29.3097  -16.5114
            17  O5x O    25.6873  -18.6199
            18  O2a O    20.8371  -14.4197
            19  C1a C    19.6418  -15.1099
BOND        21
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19    7  17 2
            20    1  18 1
            21   18  19 1


entry: C15617
name: --- - Pirinixic acid
formula: C14H14ClN3O2S
kcf:
ATOM        21
            1   O6a O    11.4800  -10.0100
            2   C6a C    12.6924   -9.3100
            3   C1b C    13.9049  -10.0100
            4   S2a S    15.1173   -9.3100
            5   C8y C    16.3297  -10.0100
            6   O6a O    12.6924   -7.9102
            7   N5x N    16.3297  -11.4099
            8   C8y C    17.5422  -12.1099
            9   C8x C    18.7546  -11.4099
            10  C8y C    18.7546  -10.0100
            11  N5x N    17.5422   -9.3100
            12  X   Cl   17.5422  -13.5097
            13  N1b N    19.9711   -9.3077
            14  C8y C    21.1686   -9.9992
            15  C8x C    21.1687  -11.4097
            16  C8x C    22.3811  -12.1096
            17  C8x C    23.5935  -11.4096
            18  C8y C    23.5935   -9.9991
            19  C8y C    22.3810   -9.2992
            20  C1a C    22.3811   -7.9101
            21  C1a C    24.7986   -9.3033
BOND        22
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     2   6 2
            6     5   7 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11    5  11 1
            12    8  12 1
            13   10  13 1
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   14  19 1
            21   19  20 1
            22   18  21 1


entry: C15618
name: --- - GC-1
formula: C20H24O4
kcf:
ATOM        24
            1   O6a O     7.9800  -10.0800
            2   C6a C     9.1924   -9.3800
            3   C1b C    10.4049  -10.0800
            4   O2a O    11.6173   -9.3800
            5   C8y C    12.8297  -10.0800
            6   O6a O     9.1924   -7.9802
            7   C8x C    12.8297  -11.4799
            8   C8y C    14.0422  -12.1799
            9   C8y C    15.2546  -11.4799
            10  C8y C    15.2546  -10.0800
            11  C8x C    14.0422   -9.3800
            12  C1a C    14.0422  -13.5797
            13  C1b C    16.4711  -12.1822
            14  C8y C    17.6686  -11.4907
            15  C1a C    16.4011   -9.3077
            16  C8x C    18.8549  -12.1756
            17  C8y C    20.0674  -11.4756
            18  C8y C    20.0673  -10.0756
            19  C8x C    18.8810   -9.3907
            20  C8x C    17.6685  -10.0907
            21  O1a O    21.2947   -9.3667
            22  C1c C    21.2986  -12.1866
            23  C1a C    22.4998  -11.4930
            24  C1a C    21.2985  -13.5799
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     2   6 2
            6     5   7 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11    5  11 1
            12    8  12 1
            13    9  13 1
            14   13  14 1
            15   10  15 1
            16   14  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   14  20 1
            22   18  21 1
            23   17  22 1
            24   22  23 1
            25   22  24 1


entry: C15619
name: --- - Am 580
formula: C22H25NO3
kcf:
ATOM        26
            1   C1x C    17.6312  -21.0587
            2   C1x C    17.6312  -19.6546
            3   C1z C    18.8472  -21.7607
            4   C8y C    20.0634  -21.0587
            5   C8y C    20.0634  -19.6546
            6   C1z C    18.8472  -18.9524
            7   C8x C    21.2790  -21.7605
            8   C8x C    22.4946  -21.0587
            9   C8y C    22.4946  -19.6546
            10  C8x C    21.2790  -18.9527
            11  C5a C    23.7035  -18.9564
            12  N1b N    24.8834  -19.6375
            13  C8y C    26.0831  -18.9445
            14  O5a O    23.7039  -17.5311
            15  C8x C    27.2732  -19.6314
            16  C8x C    28.4887  -18.9294
            17  C8y C    28.4885  -17.5257
            18  C8x C    27.2984  -16.8388
            19  C8x C    26.0829  -17.5408
            20  C6a C    29.7188  -16.8149
            21  O6a O    30.9298  -17.5136
            22  O6a O    29.7183  -15.4252
            23  C1a C    19.5472  -17.7400
            24  C1a C    18.1472  -17.7400
            25  C1a C    18.1472  -22.9731
            26  C1a C    19.5472  -22.9731
BOND        28
            1     1   3 1
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     2   6 1
            6     1   2 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   11  14 2
            16   13  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   13  19 2
            22   17  20 1
            23   20  21 1
            24   20  22 2
            25    6  23 1
            26    6  24 1
            27    3  25 1
            28    3  26 1


entry: C15620
name: --- - GW 6471
formula: C35H36F3N3O5
kcf:
ATOM        46
            1   O2a O    22.0500  -10.9900
            2   C8y C    23.3100  -10.2900
            3   C8x C    24.5000  -10.9900
            4   C8x C    25.7600  -10.3600
            5   C8y C    25.7600   -8.9600
            6   C8x C    24.5700   -8.1900
            7   C8x C    23.3100   -8.8900
            8   C1b C    26.9500   -8.2600
            9   C1c C    28.2100   -8.9600
            10  C1b C    29.4000   -8.2600
            11  N1b N    30.5900   -8.9600
            12  N1b N    28.2100  -10.3600
            13  C2c C    29.4000  -11.0600
            14  C2b C    29.4000  -12.4600
            15  C1a C    30.5900  -10.3600
            16  C5a C    28.2100  -13.1600
            17  C8y C    28.2100  -14.5600
            18  C8x C    27.0200  -15.2600
            19  C8x C    27.0200  -16.6600
            20  C8y C    28.2100  -17.3600
            21  C8x C    29.4000  -16.6600
            22  C8x C    29.4000  -15.2600
            23  O5a O    26.9500  -12.4600
            24  O2x O    16.6600   -8.9600
            25  C8y C    18.0600   -8.9600
            26  C8y C    18.4100  -10.2900
            27  N5x N    17.3600  -11.1300
            28  C8y C    16.2400  -10.2900
            29  C1b C    20.7900  -10.2900
            30  C1b C    19.6000  -10.9900
            31  C1a C    18.8300   -7.8400
            32  C8x C    12.6000  -12.3200
            33  C8x C    12.6000  -10.9900
            34  C8x C    13.7900  -10.2900
            35  C8y C    15.0500  -10.9900
            36  C8x C    15.0500  -12.3200
            37  C8x C    13.7900  -13.0200
            38  C1d C    28.2100  -18.7600
            39  X   F    26.9976  -19.4600
            40  X   F    29.4224  -19.4600
            41  X   F    28.2100  -20.1600
            42  C7a C    31.8081   -8.2699
            43  O7a O    32.9895   -8.9650
            44  O7a O    31.7498   -6.8606
            45  C1b C    34.1949   -8.2820
            46  C1a C    35.3661   -8.9709
BOND        49
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     6   7 2
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    9  12 1 #Up
            13   12  13 1
            14   13  14 2
            15   13  15 1
            16   14  16 1
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   17  22 1
            24   16  23 2
            25   24  25 1
            26   25  26 2
            27   26  27 1
            28   27  28 2
            29   24  28 1
            30    1  29 1
            31   29  30 1
            32   30  26 1
            33   25  31 1
            34   32  33 1
            35   33  34 2
            36   34  35 1
            37   35  36 2
            38   36  37 1
            39   32  37 2
            40   35  28 1
            41   20  38 1
            42   38  39 1
            43   38  40 1
            44   38  41 1
            45   11  42 1
            46   42  43 1
            47   42  44 2
            48   43  45 1
            49   45  46 1


entry: C15622
name: --- - GW 7647
formula: C29H46N2O3S
kcf:
ATOM        35
            1   C8x C    27.9490  -18.4535
            2   C8y C    27.9490  -17.0558
            3   C8x C    26.7610  -16.3570
            4   C8x C    25.5031  -17.0558
            5   C8y C    25.5031  -18.4535
            6   C8x C    26.6911  -19.1523
            7   S2a S    29.1370  -16.3570
            8   C1d C    30.3949  -17.0558
            9   C6a C    31.5829  -16.4269
            10  O6a O    32.7709  -17.1257
            11  C1b C    24.2452  -19.1523
            12  C1b C    23.0572  -18.4535
            13  N1c N    21.8692  -19.0825
            14  C5a C    20.6811  -18.3836
            15  O6a O    31.5829  -14.9593
            16  C1b C    21.8692  -20.4801
            17  C1b C    23.0795  -21.1790
            18  C1b C    23.0795  -22.5766
            19  C1b C    24.2900  -23.2755
            20  C1y C    25.5191  -22.5656
            21  C1x C    26.7222  -23.2602
            22  C1x C    27.9325  -22.5612
            23  C1x C    27.9325  -21.1636
            24  C1x C    26.7293  -20.4690
            25  C1x C    25.5190  -21.1680
            26  N1b N    19.4708  -19.0825
            27  C1y C    18.2773  -18.3932
            28  C1x C    18.2772  -16.9863
            29  C1x C    17.0668  -16.2874
            30  C1x C    15.8564  -16.9863
            31  C1x C    15.8564  -18.3933
            32  C1x C    17.0668  -19.0920
            33  O5a O    20.6161  -17.0105
            34  C1a C    31.0949  -18.2683
            35  C1a C    29.6949  -18.2683
BOND        37
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    9  15 2
            16   13  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   20  25 1
            27   14  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33   31  32 1
            34   27  32 1
            35   14  33 2
            36    8  34 1
            37    8  35 1


entry: C15623
name: --- - GW 409544 - GW 9544
formula: C31H30N2O5
kcf:
ATOM        38
            1   O2a O    24.9582  -11.3239
            2   C8y C    26.2244  -10.6205
            3   C8x C    27.4203  -11.3239
            4   C8x C    28.6864  -10.6909
            5   C8y C    28.6864   -9.2840
            6   C8x C    27.4906   -8.5102
            7   C8x C    26.2244   -9.2136
            8   C1b C    29.8823   -8.5805
            9   C1c C    31.1485   -9.2840
            10  C6a C    32.3443   -8.5805
            11  O6a O    33.5402   -9.2840
            12  N1b N    31.1485  -10.6909
            13  C2c C    32.3443  -11.3943
            14  C2b C    32.3443  -12.8012
            15  C1a C    33.5402  -10.6909
            16  C5a C    31.1485  -13.5046
            17  C8y C    31.1485  -14.9115
            18  C8x C    29.9526  -15.6149
            19  C8x C    29.9526  -17.0218
            20  C8x C    31.1485  -17.7252
            21  C8x C    32.3443  -17.0218
            22  C8x C    32.3443  -15.6149
            23  O5a O    29.8823  -12.8012
            24  O2x O    19.5418   -9.2840
            25  C8y C    20.9486   -9.2840
            26  C8y C    21.3004  -10.6205
            27  N5x N    20.2452  -11.4646
            28  C8y C    19.1197  -10.6205
            29  C1b C    23.6920  -10.6205
            30  C1b C    22.4962  -11.3239
            31  C1a C    21.7224   -8.1585
            32  C8x C    15.4618  -12.6605
            33  C8x C    15.4618  -11.3239
            34  C8x C    16.6577  -10.6205
            35  C8y C    17.9239  -11.3239
            36  C8x C    17.9239  -12.6605
            37  C8x C    16.6577  -13.3639
            38  O6a O    32.3442   -7.2100
BOND        41
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     6   7 2
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    9  12 1 #Up
            13   12  13 1
            14   13  14 2
            15   13  15 1
            16   14  16 1
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   17  22 1
            24   16  23 2
            25   24  25 1
            26   25  26 2
            27   26  27 1
            28   27  28 2
            29   24  28 1
            30    1  29 1
            31   29  30 1
            32   30  26 1
            33   25  31 1
            34   32  33 1
            35   33  34 2
            36   34  35 1
            37   35  36 2
            38   36  37 1
            39   32  37 2
            40   35  28 1
            41   10  38 2


entry: C15624
name: --- - GW 2433
formula: C28H28Cl3FN2O4
kcf:
ATOM        38
            1   C8y C    15.8197  -21.5566
            2   C8x C    15.8197  -22.9639
            3   C8x C    17.0384  -23.6676
            4   C8x C    18.2572  -22.9639
            5   C8y C    18.2572  -21.5566
            6   C8y C    17.0384  -20.8529
            7   N1b N    19.4947  -20.8419
            8   C5a C    20.7063  -21.5412
            9   N1c N    21.8947  -20.8548
            10  C1b C    23.0949  -21.5477
            11  C1b C    24.2890  -20.8582
            12  C1b C    25.4862  -21.5494
            13  C8y C    26.6818  -20.8591
            14  C8x C    27.8783  -21.5499
            15  C8x C    29.0971  -20.8463
            16  C8y C    29.0971  -19.4390
            17  C8x C    27.9006  -18.7482
            18  C8x C    26.6819  -19.4518
            19  O2a O    30.3288  -18.7278
            20  C1d C    31.5430  -19.4287
            21  C6a C    32.7302  -18.7431
            22  C1a C    30.8394  -20.6474
            23  C1a C    32.2466  -20.6474
            24  C1b C    21.8946  -19.4459
            25  C1b C    23.0956  -18.7522
            26  C8y C    23.0957  -17.3351
            27  C8y C    24.2931  -16.6436
            28  C8x C    24.2929  -15.2363
            29  C8x C    23.0741  -14.5328
            30  C8x C    21.8767  -15.2243
            31  C8y C    21.8769  -16.6315
            32  X   Cl   17.0384  -19.4459
            33  X   Cl   14.6010  -20.8529
            34  X   F    25.4842  -17.3313
            35  X   Cl   20.6541  -17.3378
            36  O5a O    20.7068  -22.9635
            37  O6a O    33.9310  -19.4365
            38  O6a O    32.7302  -17.3350
BOND        40
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   13  18 2
            20   16  19 1
            21   19  20 1
            22   20  21 1
            23   20  22 1
            24   20  23 1
            25    9  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   28  29 2
            31   29  30 1
            32   30  31 2
            33   26  31 1
            34    6  32 1
            35    1  33 1
            36   27  34 1
            37   31  35 1
            38    8  36 2
            39   21  37 1
            40   21  38 2


entry: C15625
name: --- - GW 0742
formula: C21H17F4NO3S2
kcf:
ATOM        31
            1   C8y C    20.9612  -19.8012
            2   N5x N    22.0918  -20.5785
            3   C8y C    23.2225  -19.8012
            4   C8y C    22.7985  -18.4585
            5   S2x S    21.4558  -18.4585
            6   C8y C    19.7599  -20.5078
            7   C1b C    24.0705  -17.7518
            8   S2a S    25.2718  -18.4585
            9   C8y C    26.4731  -17.7518
            10  C8x C    27.6745  -18.4585
            11  C8y C    28.9464  -17.7518
            12  C8y C    28.9464  -16.3385
            13  C8x C    27.7451  -15.6319
            14  C8x C    26.4731  -16.3385
            15  O2a O    30.1478  -15.6319
            16  C1b C    31.3491  -16.3385
            17  C6a C    32.5504  -15.6319
            18  O6a O    33.7517  -16.3385
            19  O6a O    32.5504  -14.2185
            20  C8x C    17.2865  -20.5078
            21  C8y C    17.2865  -21.9211
            22  C8y C    18.4879  -22.6278
            23  C8x C    19.7599  -21.9211
            24  C8x C    18.4879  -19.8012
            25  X   F    18.4879  -24.0411
            26  C1d C    16.0852  -22.6278
            27  X   F    14.8839  -21.9211
            28  X   F    16.4386  -23.9705
            29  X   F    15.0959  -23.6171
            30  C1a C    30.1904  -18.4835
            31  C1a C    24.5647  -20.2628
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15    9  14 2
            16   12  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   17  19 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   23   6 2
            25    6  24 1
            26   20  24 2
            27   22  25 1
            28   21  26 1
            29   26  27 1
            30   26  28 1
            31   26  29 1
            32   11  30 1
            33    3  31 1


entry: C15626
name: --- - GW 1929
formula: C30H29N3O4
kcf:
ATOM        37
            1   C8x C    11.4100  -11.6200
            2   C8x C    11.4100  -13.0200
            3   C8x C    12.6000  -13.7200
            4   N5x N    13.8600  -13.0200
            5   C8y C    13.8600  -11.6200
            6   C8x C    12.6000  -10.9200
            7   N1c N    15.0500  -10.9200
            8   C1b C    16.3100  -11.6200
            9   C1b C    17.5000  -10.9200
            10  O2a O    18.6900  -11.6200
            11  C8y C    19.9500  -10.9200
            12  C1a C    15.0500   -9.5200
            13  C8x C    21.1507  -11.6399
            14  C8x C    22.3745  -10.9600
            15  C8y C    22.3976   -9.5602
            16  C8x C    21.1969   -8.8403
            17  C8x C    19.9731   -9.5202
            18  C1b C    23.6124   -8.8900
            19  C1c C    24.8249   -9.5900
            20  C6a C    26.0373   -8.8900
            21  O6a O    27.2497   -9.5900
            22  N1b N    24.8249  -10.9898
            23  O6a O    26.0373   -7.4900
            24  C8y C    26.0561  -11.7008
            25  C8y C    26.0558  -13.0899
            26  C8x C    27.2681  -13.7902
            27  C8x C    28.4807  -13.0905
            28  C8x C    28.4810  -11.7014
            29  C8x C    27.2687  -11.0011
            30  C5a C    24.8314  -13.7966
            31  C8y C    24.8312  -15.1899
            32  C8x C    23.6328  -15.8816
            33  C8x C    23.6327  -17.2816
            34  C8x C    24.8450  -17.9817
            35  C8x C    26.0434  -17.2900
            36  C8x C    26.0435  -15.8900
            37  O5a O    23.6303  -13.1027
BOND        40
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    7  12 1
            13   11  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   11  17 1
            19   15  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   19  22 1 #Up
            24   20  23 2
            25   22  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   28  29 2
            31   24  29 1
            32   25  30 1
            33   30  31 1
            34   31  32 2
            35   32  33 1
            36   33  34 2
            37   34  35 1
            38   35  36 2
            39   31  36 1
            40   30  37 2


entry: C15627
name: --- - GW 9662 - 2-Chloro-5-nitrobenzanilide
formula: C13H9ClN2O3
kcf:
ATOM        19
            1   C8x C    18.8792  -17.3472
            2   C8x C    18.8792  -18.7460
            3   C8x C    20.0906  -19.4455
            4   C8y C    21.3021  -18.7460
            5   C8x C    21.3021  -17.3472
            6   C8x C    20.0906  -16.6477
            7   N1b N    22.5323  -19.4564
            8   C5a C    23.7365  -18.7613
            9   C8y C    24.9179  -19.4436
            10  C8y C    24.9178  -20.8442
            11  C8x C    26.1292  -21.5438
            12  C8x C    27.3408  -20.8444
            13  C8y C    27.3409  -19.4438
            14  C8x C    26.1294  -18.7442
            15  X   Cl   23.6887  -21.5538
            16  N2b N    28.5529  -18.7442 #+
            17  O0  O    29.7489  -19.4351 #-
            18  O5a O    23.7360  -17.3354
            19  O3a O    28.5534  -17.3355
BOND        20
            1     1   2 1
            2     2   3 2
            3     4   5 2
            4     5   6 1
            5     1   6 2
            6     4   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14    9  14 2
            15   10  15 1
            16   13  16 1
            17   16  17 1
            18    8  18 2
            19   16  19 2
            20    3   4 1


entry: C15628
name: --- - SR 12813 - GW 485801
formula: C24H42O7P2
kcf:
ATOM        33
            1   C8y C    20.6555  -18.0690
            2   C8y C    20.6555  -19.4702
            3   C8y C    21.8689  -20.1708
            4   C8x C    23.0824  -19.4702
            5   C8y C    23.0824  -18.0690
            6   C8x C    21.8689  -17.3684
            7   C1d C    19.4420  -17.3684
            8   C1a C    18.2455  -18.0594
            9   C1a C    19.4419  -15.9674
            10  C1a C    18.2454  -16.6775
            11  O1a O    19.4420  -20.1708
            12  C1d C    21.8689  -21.5718
            13  C1a C    20.6387  -22.2822
            14  C1a C    23.0655  -22.2628
            15  C1a C    21.8689  -22.9730
            16  O2b O    24.2959  -20.1708
            17  P1b P    25.5094  -19.4702
            18  C2c C    25.5094  -18.0690
            19  C2b C    24.2959  -17.3684
            20  O2b O    26.7228  -20.1708
            21  C1b C    27.9364  -19.4702
            22  O2b O    27.9364  -18.0690
            23  P1b P    26.7228  -17.3684
            24  C1a C    29.1498  -20.1708
            25  C1a C    30.3632  -18.0690
            26  C1b C    29.1498  -17.3684
            27  C1b C    27.9364  -15.2666
            28  O2b O    26.7228  -15.9672
            29  O3b O    25.5094  -20.8714
            30  C1b C    24.2959  -21.5720
            31  C1a C    25.5093  -22.2726
            32  O3b O    27.9363  -16.6678
            33  C1a C    27.9364  -13.8600
BOND        33
            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 1
            9     7   9 1
            10    7  10 1
            11    2  11 1
            12    3  12 1
            13   12  13 1
            14   12  14 1
            15   12  15 1
            16   16  17 1
            17   17  18 1
            18   18  19 2
            19    5  19 1
            20   17  20 1
            21   20  21 1
            22   22  23 1
            23   18  23 1
            24   21  24 1
            25   25  26 1
            26   22  26 1
            27   27  28 1
            28   23  28 1
            29   17  29 2
            30   16  30 1
            31   30  31 1
            32   23  32 2
            33   27  33 1


entry: C15629
name: --- - CGP 52608
formula: C8H12N4OS2
kcf:
ATOM        15
            1   C5x C    20.9955  -19.9317
            2   C1x C    21.4388  -21.2611
            3   S2x S    22.8401  -21.2502
            4   C2y C    23.2628  -19.9141
            5   N1y N    22.1227  -19.0994
            6   C1b C    22.1119  -17.6839
            7   C2b C    20.9056  -16.9996
            8   O5x O    19.6755  -19.5146
            9   N1b N    25.5295  -19.9662
            10  N2b N    24.4151  -19.1168
            11  N1b N    27.7963  -20.0182
            12  C2c C    26.6819  -19.1687
            13  C1a C    28.9887  -19.2822
            14  S0  S    26.6819  -17.7675
            15  C2a C    20.8951  -15.6104
BOND        15
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     5   6 1
            7     6   7 1
            8     1   8 2
            9     9  10 1
            10    4  10 2
            11   11  12 1
            12    9  12 1
            13   11  13 1
            14   12  14 2
            15    7  15 2


entry: C15630
name: --- - T 0901317
formula: C17H12F9NO3S
kcf:
ATOM        31
            1   C8x C    18.3971  -20.3849
            2   C8x C    18.3971  -21.7658
            3   C8x C    19.5930  -22.4563
            4   C8x C    20.7890  -21.7658
            5   C8y C    20.7890  -20.3849
            6   C8x C    19.5930  -19.6945
            7   C1b C    23.1807  -21.7658
            8   N1c N    23.1807  -20.3849
            9   S4a S    21.9849  -19.6945
            10  C8x C    25.5726  -20.3849
            11  C8y C    24.3766  -19.6945
            12  C8x C    26.7684  -19.6945
            13  C8y C    26.7684  -18.3134
            14  C8x C    25.5726  -17.6230
            15  C8x C    24.3766  -18.3134
            16  O3c O    21.2849  -18.4820
            17  O3c O    22.9748  -18.7045
            18  C1d C    24.3869  -22.4622
            19  X   F    25.5757  -21.7758
            20  X   F    24.3871  -23.8697
            21  X   F    25.5993  -23.1622
            22  C1d C    27.9481  -17.6326
            23  C1d C    29.1499  -18.3269
            24  C1d C    27.9483  -16.2401
            25  O1a O    29.1605  -16.9326
            26  X   F    29.1471  -15.5481
            27  X   F    26.7223  -15.5319
            28  X   F    27.9483  -14.8401
            29  X   F    30.4044  -17.8534
            30  X   F    29.1498  -19.7397
            31  X   F    30.3623  -19.0269
BOND        32
            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   10  11 2
            11    8  11 1
            12   10  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   11  15 1
            17    9  16 2
            18    9  17 2
            19    7  18 1
            20   18  19 1
            21   18  20 1
            22   18  21 1
            23   13  22 1
            24   22  23 1
            25   22  24 1
            26   22  25 1
            27   24  26 1
            28   24  27 1
            29   24  28 1
            30   23  29 1
            31   23  30 1
            32   23  31 1


entry: C15631
name: --- - GW 3965
formula: C33H31ClF3NO3
kcf:
ATOM        41
            1   C8x C    30.9400  -22.9600
            2   C8x C    30.9400  -21.5600
            3   C8x C    29.7500  -20.8600
            4   C8y C    28.4900  -21.5600
            5   C8y C    28.4900  -22.9600
            6   C8y C    29.7500  -23.6600
            7   C1b C    28.4900  -18.7600
            8   N1c N    27.3000  -19.4600
            9   C1b C    27.3000  -20.8600
            10  C1c C    28.4900  -17.3600
            11  C8y C    27.3000  -16.6600
            12  C8x C    26.1100  -17.3600
            13  C1b C    26.1100  -18.7600
            14  C8x C    27.3000  -15.2600
            15  C8x C    26.1100  -14.5600
            16  C8x C    24.8500  -15.2600
            17  C8x C    24.8500  -16.6600
            18  C8y C    29.7500  -16.6600
            19  C8x C    29.7500  -15.2600
            20  C8x C    30.9400  -17.3600
            21  C8x C    32.1300  -16.6600
            22  C8x C    32.1300  -15.2600
            23  C8x C    30.9400  -14.5600
            24  C1b C    23.6600  -18.7600
            25  C1b C    24.8500  -19.4600
            26  C8x C    21.2100  -17.3600
            27  C8y C    21.2100  -18.7600
            28  O2a O    22.4700  -19.4600
            29  C8x C    20.0200  -16.6600
            30  C8x C    18.8300  -17.3600
            31  C8y C    18.8300  -18.7600
            32  C8x C    20.0200  -19.4600
            33  O6a O    16.3800  -17.3600
            34  C6a C    16.3800  -18.7600
            35  C1b C    17.5700  -19.4600
            36  O6a O    15.1900  -19.4600
            37  X   Cl   27.2834  -23.6700
            38  C1d C    29.7672  -25.0599
            39  X   F    30.9751  -25.7376
            40  X   F    28.5508  -25.7824
            41  X   F    29.7672  -26.4599
BOND        44
            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     4   9 1
            10    7  10 1
            11   10  11 1
            12   11  12 1
            13    8  13 1
            14   11  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   12  17 2
            19   10  18 1
            20   18  19 1
            21   18  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  19 2
            26   24  25 1
            27   13  25 1
            28   26  27 1
            29   27  28 1
            30   24  28 1
            31   26  29 2
            32   29  30 1
            33   30  31 2
            34   31  32 1
            35   27  32 2
            36   33  34 2
            37   34  35 1
            38   31  35 1
            39   34  36 1
            40    5  37 1
            41    6  38 1
            42   38  39 1
            43   38  40 1
            44   38  41 1


entry: C15632
name: --- - 24(S),25-Epoxycholesterol
formula: C27H44O2
kcf:
ATOM        29
            1   C1a C    20.5244   -9.5200
            2   C1z C    20.5244   -8.1200
            3   C1y C    19.3119   -7.4200
            4   C1a C    21.7368   -7.4200
            5   C1x C     8.4000  -12.3200
            6   C1y C     8.4000  -13.7200
            7   C1x C     9.6124  -14.4200
            8   C2y C    10.8249  -13.7200
            9   C1z C    10.8249  -12.3200
            10  C1x C     9.6124  -11.6200
            11  C2x C    12.0373  -14.4200
            12  C1x C    13.2497  -13.7200
            13  C1y C    13.2497  -12.3200
            14  C1y C    12.0373  -11.6200
            15  C1y C    14.4622  -11.6200
            16  C1z C    14.4622  -10.2200
            17  C1x C    13.2497   -9.5200
            18  C1x C    12.0373  -10.2200
            19  C1x C    16.8871  -11.6200
            20  C1x C    16.8871  -10.2200
            21  C1y C    15.6746   -9.5200
            22  C1b C    18.0995   -8.1200
            23  C1b C    16.8871   -7.4200
            24  C1c C    15.6746   -8.1200
            25  O1a O     7.1876  -14.4200
            26  C1a C    10.8249  -10.9200
            27  C1a C    14.4622   -7.4200
            28  C1a C    14.4622   -8.8200
            29  O2x O    20.5244   -6.7200
BOND        33
            1     1   2 1
            2     2   3 1
            3     2   4 1
            4     5   6 1
            5     6   7 1
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9     5  10 1
            10    8  11 2
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14    9  14 1
            15   13  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   14  18 1
            20   19  20 1
            21   20  21 1
            22   16  21 1
            23   22  23 1
            24   23  24 1
            25   21  24 1
            26    6  25 1 #Up
            27    9  26 1 #Up
            28   24  27 1 #Down
            29   15  19 1
            30   16  28 1 #Up
            31    3  22 1 #Down
            32    2  29 1
            33    3  29 1


entry: C15633
name: --- - 5,6-24(S),25-Diepoxycholesterol - (24S,25)-Epoxycholesterol alpha-epoxide
formula: C27H44O3
kcf:
ATOM        30
            1   C1y C    24.2590   -9.8205
            2   C1z C    25.4492  -10.5076
            3   C1a C    26.6393   -9.8205
            4   C1a C    25.4492  -11.8818
            5   C1x C    13.5481  -14.6302
            6   C1y C    13.5481  -16.0044
            7   C1x C    14.7382  -16.6915
            8   C1z C    15.9284  -16.0044
            9   C1z C    15.9284  -14.6302
            10  C1x C    14.7382  -13.9431
            11  C1y C    17.1184  -16.6915
            12  C1x C    18.3085  -16.0044
            13  C1y C    18.3085  -14.6302
            14  C1y C    17.1184  -13.9431
            15  C1y C    19.4987  -13.9431
            16  C1z C    19.4987  -12.5689
            17  C1x C    18.3085  -11.8818
            18  C1x C    17.1184  -12.5689
            19  C1x C    21.8788  -13.9431
            20  C1x C    21.8788  -12.5689
            21  C1y C    20.6887  -11.8818
            22  C1c C    20.6887  -10.5076
            23  C1b C    21.8788   -9.8205
            24  C1b C    23.0690  -10.5076
            25  O1a O    12.3581  -16.6915
            26  C1a C    15.9284  -13.2560
            27  C1a C    19.4987  -11.1947
            28  C1a C    19.4987   -9.8205
            29  O2x O    15.9284  -17.3786
            30  O2x O    25.4491   -9.1334
BOND        35
            1     1   2 1
            2     2   3 1
            3     2   4 1
            4     5   6 1
            5     6   7 1
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9     5  10 1
            10    8  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14    9  14 1
            15   13  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   14  18 1
            20   19  20 1
            21   20  21 1
            22   16  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26    6  25 1 #Up
            27    9  26 1 #Up
            28   16  27 1 #Up
            29   22  28 1 #Down
            30   15  19 1
            31    8  29 1 #Down
            32   11  29 1 #Down
            33    1  24 1 #Down
            34    1  30 1
            35    2  30 1


entry: C15634
name: --- - Arotinoid acid - TTNPB - Ro 13-7410
formula: C24H28O2
kcf:
ATOM        26
            1   C1x C     5.5300  -12.3200
            2   C1x C     5.5300  -13.7200
            3   C1z C     6.7424  -14.4200
            4   C8y C     7.9549  -13.7200
            5   C8y C     7.9549  -12.3200
            6   C1z C     6.7424  -11.6200
            7   C8x C     9.1673  -14.4200
            8   C8x C    10.3797  -13.7200
            9   C8y C    10.3797  -12.3200
            10  C8x C     9.1673  -11.6200
            11  C2c C    11.5922  -11.6200
            12  C1a C    11.5922  -10.2200
            13  C2b C    12.8046  -12.3200
            14  C8y C    14.0170  -11.6200
            15  C8x C    14.0170  -10.2200
            16  C8x C    15.2294  -12.3200
            17  C8x C    16.4419  -11.6200
            18  C8y C    16.4419  -10.2200
            19  C8x C    15.2294   -9.5200
            20  C6a C    17.6543   -9.5200
            21  O6a O    17.6543   -8.1200
            22  O6a O    18.8667  -10.2200
            23  C1a C     6.0424  -10.4076
            24  C1a C     7.4424  -10.4076
            25  C1a C     6.0424  -15.6324
            26  C1a C     7.4424  -15.6324
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   11  13 2
            15   13  14 1
            16   14  15 2
            17   14  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   15  19 1
            22   18  20 1
            23   20  21 2
            24   20  22 1
            25    6  23 1
            26    6  24 1
            27    3  25 1
            28    3  26 1


entry: C15635
name: --- - GW 4064
formula: C28H22Cl3NO4
kcf:
ATOM        36
            1   C8y C    25.5707  -21.6727
            2   C8y C    24.4753  -22.6017
            3   C8x C    24.7378  -23.9715
            4   C8x C    26.0262  -24.4042
            5   C8x C    27.1135  -23.5449
            6   C8y C    26.8592  -22.1055
            7   X   Cl   27.9464  -21.2462
            8   X   Cl   23.1950  -22.0993
            9   C8y C    25.3083  -20.3029
            10  N5x N    26.2033  -19.2801
            11  O2x O    25.4993  -18.0700
            12  C8y C    24.1294  -18.3324
            13  C8y C    23.9666  -19.7230
            14  C1b C    22.7539  -20.4223
            15  O2a O    21.5457  -19.7240
            16  C1c C    23.1041  -17.3791
            17  C1a C    21.7787  -17.7864
            18  C1a C    23.4200  -16.0015
            19  C8y C    20.3514  -20.4131
            20  C8x C    19.1323  -19.7089
            21  C8x C    17.9197  -20.4086
            22  C8y C    17.9194  -21.8086
            23  C8y C    19.1385  -22.5129
            24  C8x C    20.3511  -21.8131
            25  C2b C    16.6861  -22.5203
            26  C2b C    15.4516  -21.8072
            27  C8y C    14.2436  -22.5043
            28  C8x C    13.0256  -21.8004
            29  C8y C    11.8129  -22.5000
            30  C8x C    11.8124  -23.9000
            31  C8x C    13.0304  -24.6038
            32  C8x C    14.2431  -23.9043
            33  C6a C    10.6149  -21.8075
            34  O6a O     9.4099  -22.5023
            35  O6a O    10.6157  -20.3813
            36  X   Cl   19.1386  -23.9382
BOND        39
            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     6   7 1
            8     2   8 1
            9     1   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 1
            13   12  13 2
            14    9  13 1
            15   13  14 1
            16   14  15 1
            17   12  16 1
            18   16  17 1
            19   16  18 1
            20   15  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   19  24 2
            27   22  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   27  32 1
            36   29  33 1
            37   33  34 1
            38   33  35 2
            39   23  36 1


entry: C15636
name: --- - 6-Ethylchenodeoxycholic acid - 6-ECDCA - 6-Ethyl-CDCA - 6alpha-Ethyl-chenodeoxycholic acid
formula: C26H44O4
kcf:
ATOM        30
            1   C1x C    18.9520  -20.1433
            2   C1y C    18.9520  -21.5174
            3   C1x C    20.1419  -22.2045
            4   C1y C    21.3320  -21.5174
            5   C1z C    21.3320  -20.1433
            6   C1x C    20.1419  -19.4563
            7   C1y C    22.5219  -22.2045
            8   C1y C    23.7119  -21.5174
            9   C1y C    23.7119  -20.1433
            10  C1y C    22.5219  -19.4563
            11  C1y C    24.9019  -19.4563
            12  C1z C    24.9020  -18.0822
            13  C1x C    23.7120  -17.3952
            14  C1x C    22.5219  -18.0822
            15  C1y C    26.0919  -17.3952
            16  C1c C    26.0919  -16.0211
            17  C1x C    27.2819  -18.0822
            18  C1b C    28.4719  -16.0212
            19  C1b C    27.2820  -15.3340
            20  O6a O    30.8520  -16.0212
            21  C6a C    29.6619  -15.3341
            22  O1a O    17.7620  -22.2045
            23  O1a O    24.8873  -22.1961
            24  C1b C    22.5219  -23.5786
            25  C1a C    24.9020  -16.7081
            26  C1x C    27.2819  -19.4563
            27  C1a C    24.9059  -15.3363
            28  O6a O    29.6619  -13.9599
            29  C1a C    21.3320  -18.7692
            30  C1a C    23.7529  -24.2892
BOND        33
            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     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   12  15 1
            18   15  16 1
            19   15  17 1
            20   18  19 1
            21   16  19 1
            22   20  21 1
            23   18  21 1
            24    2  22 1 #Down
            25    8  23 1 #Down
            26    7  24 1 #Down
            27   12  25 1 #Up
            28   17  26 1
            29   11  26 1
            30   16  27 1 #Down
            31   21  28 2
            32    5  29 1 #Up
            33   24  30 1


entry: C15637
formula: C22H31NO2
name:
--- 
- Pregnenolone carbonitrile
- 3beta-Hydroxy-20-oxo-5-pregnene-16alpha-carbonitrile
- Pregnenolone-16alpha-carbonitrile
- PCN

kcf:
ATOM        25
            1   C1x C     6.6500  -12.7400
            2   C1y C     6.6500  -14.1400
            3   C1x C     7.8624  -14.8400
            4   C2y C     9.0749  -14.1400
            5   C1z C     9.0749  -12.7400
            6   C1x C     7.8624  -12.0400
            7   C2x C    10.2873  -14.8400
            8   C1x C    11.4997  -14.1400
            9   C1y C    11.4997  -12.7400
            10  C1y C    10.2873  -12.0400
            11  C1y C    12.7122  -12.0400
            12  C1z C    12.7122  -10.6400
            13  C1x C    11.4997   -9.9400
            14  C1x C    10.2873  -10.6400
            15  C1y C    13.9246   -9.9400
            16  C5a C    13.9246   -8.5400
            17  C1y C    15.1370  -10.6400
            18  C1a C    15.1370   -7.8400
            19  O1a O     5.4376  -14.8400
            20  C1a C     9.0749  -11.3400
            21  C1a C    12.7122   -9.2400
            22  C1x C    15.1370  -12.0400
            23  O5a O    12.7122   -7.8400
            24  C3b C    16.1269   -9.6501
            25  N3a N    17.1169   -8.6601
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     4   7 2
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   12  15 1
            18   15  17 1
            19   16  18 1
            20    2  19 1 #Up
            21    5  20 1 #Up
            22   12  21 1 #Up
            23   17  22 1
            24   11  22 1
            25   15  16 1 #Up
            26   16  23 2
            27   17  24 1 #Down
            28   24  25 3


entry: C15638
name: --- - 5alpha-Androstan-3alpha-ol - Androstanol
formula: C19H32O
kcf:
ATOM        20
            1   C1x C    23.9854  -18.7203
            2   C1y C    23.9854  -20.0833
            3   C1x C    25.1658  -20.7649
            4   C1y C    26.3463  -20.0833
            5   C1z C    26.3463  -18.7203
            6   C1x C    25.1658  -18.0388
            7   C1x C    27.5268  -20.7649
            8   C1x C    28.7072  -20.0833
            9   C1y C    28.7072  -18.7203
            10  C1y C    27.5268  -18.0388
            11  C1y C    29.8877  -18.0388
            12  C1z C    29.8877  -16.6757
            13  C1x C    28.7072  -15.9942
            14  C1x C    27.5268  -16.6757
            15  C1x C    32.2485  -18.0388
            16  C1x C    32.2485  -16.6757
            17  C1x C    31.0681  -15.9942
            18  C1a C    26.3463  -17.3574
            19  C1a C    29.8877  -15.3126
            20  O1a O    22.7887  -20.7745
BOND        23
            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     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   15  16 1
            18   16  17 1
            19   12  17 1
            20    5  18 1 #Up
            21   12  19 1 #Up
            22   11  15 1
            23    2  20 1 #Down


entry: C15639
formula: C19H12Cl3N3OS
name:
--- 
- CITCO
- 6-(4-Chlorophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde O-(3,4-dichlorobenzyl)oxime

kcf:
ATOM        27
            1   C8y C    19.0244  -26.7418
            2   C8y C    19.0244  -25.4073
            3   C8y C    20.1800  -27.4090
            4   C8x C    21.3357  -26.7418
            5   N2b N    21.3357  -25.4073
            6   C2b C    20.1800  -24.7401
            7   C8x C    20.1800  -28.7434
            8   C8x C    21.3357  -29.4106
            9   C8y C    22.4913  -28.7434
            10  C8x C    22.4913  -27.4090
            11  C1b C    23.6470  -25.4073
            12  O2a O    22.4913  -24.7401
            13  C8x C    25.9583  -25.4073
            14  C8y C    24.8027  -24.7401
            15  C8x C    27.1139  -24.7401
            16  C8y C    27.1139  -23.4057
            17  C8y C    25.9583  -22.7385
            18  C8x C    24.8027  -23.4057
            19  X   Cl   25.9583  -21.4041
            20  X   Cl   28.2931  -22.7245
            21  X   Cl   23.6347  -29.4037
            22  N4y N    17.7552  -24.9950
            23  C8y C    16.9709  -26.0746
            24  N5x N    17.7552  -27.1541
            25  C8x C    16.9708  -23.9155
            26  C8x C    15.7017  -24.3279
            27  S2x S    15.7018  -25.6623
BOND        30
            1     1   2 2
            2     1   3 1
            3     3   4 1
            4     5   6 2
            5     2   6 1
            6     3   7 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10   10   4 2
            11   11  12 1
            12    5  12 1
            13   13  14 1
            14   11  14 1
            15   13  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   14  18 2
            20   17  19 1
            21   16  20 1
            22    9  21 1
            23    2  22 1
            24   22  23 1
            25   23  24 2
            26    1  24 1
            27   22  25 1
            28   25  26 2
            29   26  27 1
            30   23  27 1


entry: C15640
name: --- - LG 100268
formula: C24H29NO2
kcf:
ATOM        27
            1   C1x C    21.3500  -17.7100
            2   C1x C    21.3500  -19.1100
            3   C1z C    22.5400  -19.8100
            4   C8y C    23.8000  -19.1100
            5   C8y C    23.8000  -17.7100
            6   C1z C    22.5400  -17.0100
            7   C8x C    24.9900  -19.8100
            8   C8y C    26.2500  -19.1100
            9   C8y C    26.2500  -17.7100
            10  C8x C    24.9900  -17.0100
            11  C1a C    27.4400  -19.8100
            12  C1a C    21.8400  -15.8200
            13  C1a C    23.2400  -15.8200
            14  C1a C    21.8400  -21.0700
            15  C1a C    23.2400  -21.0700
            16  C1z C    27.4400  -17.0100
            17  C8y C    28.6603  -17.7672
            18  C1x C    28.4200  -16.0300
            19  C1x C    26.6000  -15.8900
            20  C8x C    28.6562  -19.2388
            21  C8x C    29.8829  -19.9315
            22  C8y C    31.1137  -19.1525
            23  C8x C    31.0443  -17.7472
            24  N5x N    29.8176  -17.0545
            25  C6a C    32.2740  -19.7717
            26  O6a O    32.2699  -21.2433
            27  O6a O    33.4278  -19.1289
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    8  11 1
            13    6  12 1
            14    6  13 1
            15    3  14 1
            16    3  15 1
            17    9  16 1
            18   16  17 1
            19   16  18 1
            20   16  19 1
            21   19  18 1
            22   17  20 2
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   17  24 1
            28   22  25 1
            29   25  26 2
            30   25  27 1


entry: C15641
name: --- - XCT 790
formula: C23H13F9N4O3S
kcf:
ATOM        40
            1   C8y C    15.8746  -16.7133
            2   S2x S    17.0631  -17.5523
            3   C8y C    18.1818  -16.6434
            4   N5x N    17.6924  -15.3150
            5   N5x N    16.2941  -15.3849
            6   C1d C    14.6860  -17.4824
            7   X   F    15.4551  -18.6010
            8   X   F    13.4276  -16.8531
            9   N1b N    19.3703  -17.3425
            10  C5a C    20.6288  -16.6434
            11  C2c C    21.8173  -17.3425
            12  O5a O    20.6288  -15.2451
            13  C2b C    23.0758  -16.6434
            14  C8y C    24.2643  -17.4124
            15  C3b C    21.8173  -18.7408
            16  N3a N    21.8173  -20.1391
            17  C8x C    24.2643  -18.8107
            18  C8x C    25.4529  -19.5099
            19  C8y C    26.7114  -18.8107
            20  C8y C    26.7114  -17.4124
            21  C8x C    25.4529  -16.7133
            22  O2a O    27.8999  -16.6434
            23  O2a O    27.8999  -19.5099
            24  C1a C    29.0885  -17.3425
            25  C1b C    29.0885  -18.8107
            26  C8y C    30.2770  -19.5099
            27  C8x C    31.4656  -21.6073
            28  C8y C    32.6541  -20.9082
            29  C8x C    32.6541  -19.5099
            30  C8y C    31.3957  -18.8107
            31  C8x C    30.2770  -20.9082
            32  C1d C    31.3957  -17.4124
            33  C1d C    33.8427  -21.6073
            34  X   F    33.8427  -23.0056
            35  X   F    34.5418  -20.4188
            36  X   F    35.2410  -21.9569
            37  X   F    30.6965  -16.2015
            38  X   F    32.0948  -16.2015
            39  X   F    32.7940  -17.4124
            40  X   F    13.6973  -18.4711
BOND        42
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 2
            6     1   6 1
            7     6   7 1
            8     6   8 1
            9     3   9 1
            10    9  10 1
            11   10  11 1
            12   10  12 2
            13   11  13 2
            14   13  14 1
            15   11  15 1
            16   15  16 3
            17   14  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   14  21 2
            23   20  22 1
            24   19  23 1
            25   22  24 1
            26   23  25 1
            27   25  26 1
            28   27  28 2
            29   28  29 1
            30   29  30 2
            31   30  26 1
            32   26  31 2
            33   27  31 1
            34   30  32 1
            35   28  33 1
            36   33  34 1
            37   33  35 1
            38   33  36 1
            39   32  37 1
            40   32  38 1
            41   32  39 1
            42    6  40 1


entry: C15642
name: --- - GSK 4716
formula: C17H18N2O2
kcf:
ATOM        21
            1   C8x C    18.2626  -20.1421
            2   C8y C    18.2626  -21.5460
            3   C8x C    19.4784  -22.2480
            4   C8x C    20.6944  -21.5460
            5   C8y C    20.6944  -20.1421
            6   C8x C    19.4784  -19.4401
            7   N1b N    23.1261  -20.1421
            8   C5a C    21.9102  -19.4401
            9   O5a O    21.9102  -18.0361
            10  O1a O    17.0468  -22.2480
            11  N2b N    24.3271  -19.4485
            12  C2b C    25.5187  -20.1365
            13  C8y C    26.7129  -19.4470
            14  C8x C    27.9288  -20.1490
            15  C8x C    29.1447  -19.4470
            16  C8y C    29.1447  -18.0430
            17  C8x C    27.9288  -17.3410
            18  C8x C    26.7129  -18.0430
            19  C1c C    30.3625  -17.3398
            20  C1a C    31.5565  -18.0293
            21  C1a C    30.3626  -15.9303
BOND        22
            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     5   8 1
            9     8   9 2
            10    2  10 1
            11    7  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20   16  19 1
            21   19  20 1
            22   19  21 1


entry: C15643
name: --- - Dexamethasone
formula: C22H29FO5
kcf:
ATOM        28
            1   C2x C    15.4700  -16.9400
            2   C5x C    15.4700  -18.3400
            3   C2x C    16.6824  -19.0400
            4   C2y C    17.8949  -18.3400
            5   C1z C    17.8949  -16.9400
            6   C2x C    16.6824  -16.2400
            7   C1x C    19.1073  -19.0400
            8   C1x C    20.3197  -18.3400
            9   C1y C    20.3197  -16.9400
            10  C1z C    19.1073  -16.2400
            11  C1y C    21.5322  -16.2400
            12  C1z C    21.5322  -14.8400
            13  C1x C    20.3197  -14.1400
            14  C1y C    19.1073  -14.8400
            15  C1x C    23.9570  -16.2400
            16  C1y C    23.9570  -14.8400
            17  C1z C    22.7446  -14.1400
            18  C5a C    22.7446  -12.2500
            19  C1b C    23.9611  -11.5477
            20  O5a O    21.5362  -11.5523
            21  O1a O    25.1586  -12.2392
            22  O1a O    23.7511  -13.1577
            23  C1a C    25.1566  -14.1473
            24  X   F    19.1073  -17.6400
            25  O5x O    14.2576  -19.0400
            26  C1a C    21.5322  -13.4400
            27  C1a C    17.8949  -15.5400
            28  O1a O    18.1174  -13.8501
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   15  16 1
            18   16  17 1
            19   12  17 1
            20   17  18 1
            21   18  19 1
            22   18  20 2
            23   19  21 1
            24   17  22 1 #Down
            25   16  23 1 #Down
            26   10  24 1 #Down
            27    2  25 2
            28   11  15 1
            29   12  26 1 #Up
            30    5  27 1 #Up
            31   14  28 1 #Up


entry: C15644
name: --- - GW 0791
formula: C25H30O3
kcf:
ATOM        28
            1   C1x C    16.7400  -13.0169
            2   C1x C    16.7400  -14.3839
            3   C1z C    17.9238  -15.0675
            4   C8y C    19.1078  -14.3839
            5   C8y C    19.1078  -13.0169
            6   C1z C    17.9238  -12.3333
            7   C8x C    20.2917  -15.0675
            8   C8y C    21.4756  -14.3839
            9   C8x C    21.4756  -13.0169
            10  C8x C    20.2917  -12.3333
            11  C1a C    17.2403  -11.1494
            12  C1a C    18.6074  -11.1494
            13  C1a C    17.2403  -16.2514
            14  C1a C    18.6074  -16.2514
            15  C1y C    22.6838  -15.0813
            16  C1x C    22.6839  -16.4500
            17  C1x C    23.8963  -17.1499
            18  C1x C    25.1087  -16.4499
            19  C8y C    25.1087  -15.0812
            20  C8y C    23.8962  -14.3813
            21  O2x O    26.1490  -14.1444
            22  C8y C    25.5796  -12.8655
            23  C8x C    24.1872  -13.0119
            24  C2b C    26.2526  -11.6691
            25  C2b C    27.6526  -11.6721
            26  C6a C    28.3552  -10.4612
            27  O6a O    29.7496  -10.4641
            28  O6a O    27.6429   -9.2217
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    6  11 1
            13    6  12 1
            14    3  13 1
            15    3  14 1
            16    8  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   19  21 1
            24   21  22 1
            25   22  23 2
            26   20  23 1
            27   22  24 1
            28   24  25 2
            29   25  26 1
            30   26  27 1
            31   26  28 2


entry: C15645
name: --- - 1-(1-Alkenyl)-sn-glycerol
formula: C5H9O3R
kcf:
ATOM        9
            1   O1a O    28.2044  -25.3584
            2   C1b C    27.0239  -24.6739
            3   C1c C    27.0239  -23.3113
            4   C1b C    25.8372  -22.6270
            5   O1a O    28.2044  -22.6270
            6   O2a O    25.8372  -21.2644
            7   C2b C    24.2925  -20.5235
            8   C2b C    23.1687  -21.3021
            9   R   R    21.9317  -20.7118
BOND        8
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 1
            5     4   6 1
            6     6   7 1
            7     7   8 2
            8     8   9 1


entry: C15646
name: --- - 1-(1-Alkenyl)-sn-glycero-3-phosphate
formula: C5H10O6PR
kcf:
ATOM        13
            1   P1b P    29.5607  -25.3520
            2   O2b O    28.2044  -25.3584
            3   O1c O    29.5607  -26.7146
            4   O1c O    29.5607  -23.9832
            5   O3b O    30.9295  -25.3520
            6   C1b C    27.0239  -24.6739
            7   C1c C    27.0239  -23.3113
            8   C1b C    25.8372  -22.6270
            9   O1a O    28.2044  -22.6270
            10  O2a O    25.8372  -21.2644
            11  C2b C    24.2925  -20.5235
            12  C2b C    23.1687  -21.3021
            13  R   R    21.9317  -20.7118
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10   10  11 1
            11   11  12 2
            12   12  13 1


entry: C15647
name: --- - 2-Acyl-1-(1-alkenyl)-sn-glycero-3-phosphate
formula: C6H9O7PR2
kcf:
ATOM        16
            1   C1c C    25.3379  -25.5163
            2   C1b C    25.3496  -27.3469
            3   C1b C    25.3496  -23.7908
            4   O7a O    23.7885  -25.5455
            5   O2b O    26.6776  -27.3469
            6   O2a O    26.6776  -23.7908
            7   C7a C    22.4488  -25.5455
            8   P1b P    27.9998  -27.3469
            9   C2b C    27.3735  -22.5981
            10  O7a O    22.4430  -24.2117
            11  R   R    21.1209  -25.5455
            12  O1c O    29.3392  -27.3469
            13  O1c O    27.9939  -28.6806
            14  O3b O    28.0056  -26.0318
            15  C2b C    28.7540  -22.5981
            16  R   R    29.4442  -21.3983
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     7  10 2
            10    7  11 1
            11    8  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 2
            15   15  16 1


entry: C15648
name: --- - Octachlorocamphene
formula: C10H8Cl8
kcf:
ATOM        18
            1   C1z C    14.4200  -14.1400
            2   C1z C    13.4400  -16.1700
            3   C1z C    16.8000  -15.4000
            4   C2y C    19.2500  -16.3100
            5   X   Cl   13.4400  -17.5700
            6   X   Cl   12.1100  -15.8200
            7   X   Cl   14.0700  -12.8100
            8   X   Cl   13.0900  -13.7900
            9   C2a C    20.2300  -17.2900
            10  X   Cl   17.1500  -16.7300
            11  C1z C    17.2200  -12.8800
            12  C1z C    20.3000  -14.0000
            13  C1a C    21.0000  -12.8100
            14  X   Cl   18.4800  -12.1800
            15  C1z C    16.1700  -10.1500
            16  C1a C    21.2800  -14.9800
            17  X   Cl   17.2900   -9.5200
            18  X   Cl   15.1200   -9.8000
BOND        19
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     2   5 1
            5     2   6 1
            6     1   7 1
            7     1   8 1
            8     4   9 2
            9     3  10 1
            10   11  12 1
            11   12  13 1
            12   11  14 1
            13   11  15 1
            14   12  16 1
            15   15  17 1
            16   15  18 1
            17   12   4 1
            18    1  11 1
            19    3  15 1


entry: C15649
name: --- - Fexaramine
formula: C32H36N2O3
kcf:
ATOM        37
            1   C8x C     9.7300  -20.5100
            2   C8y C     9.7300  -21.9100
            3   C8x C    10.9424  -22.6100
            4   C8x C    12.1549  -21.9100
            5   C8y C    12.1549  -20.5100
            6   C8x C    10.9424  -19.8100
            7   C8y C    13.3860  -19.7990
            8   C8x C    14.5912  -20.4947
            9   C8x C    15.8035  -19.7946
            10  C8y C    15.8035  -18.3946
            11  C8x C    14.5983  -17.6989
            12  C8x C    13.3859  -18.3990
            13  C1b C    17.0214  -17.6912
            14  N1c N    18.2334  -18.3907
            15  C5a C    19.4123  -17.7098
            16  C1y C    20.6081  -18.4002
            17  C8y C    18.2340  -19.8096
            18  C8x C    16.9965  -20.5252
            19  C8x C    16.9975  -21.9252
            20  C8x C    18.2104  -22.6244
            21  C8y C    19.4479  -21.9087
            22  C8x C    19.4469  -20.5087
            23  C1x C    20.6083  -19.8097
            24  C1x C    21.8208  -20.5095
            25  C1x C    23.0331  -19.8093
            26  C1x C    23.0329  -18.3998
            27  C1x C    21.8204  -17.7000
            28  C2b C    20.6704  -22.6135
            29  O5a O    19.4122  -16.3102
            30  C2b C    21.8685  -21.9206
            31  C7a C    23.0554  -22.6048
            32  O7a O    24.2460  -21.9162
            33  O7a O    23.0565  -24.0097
            34  C1a C    25.4367  -22.6026
            35  N1c N     8.5176  -22.6100
            36  C1a C     7.3221  -21.9196
            37  C1a C     8.5175  -24.0098
BOND        40
            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   10  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   14  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   16  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   16  27 1
            31   21  28 1
            32   15  29 2
            33   28  30 2
            34   30  31 1
            35   31  32 1
            36   31  33 2
            37   32  34 1
            38    2  35 1
            39   35  36 1
            40   35  37 1


entry: C15650
name: --- - 2,3-Diketo-5-methylthiopentyl-1-phosphate - 5-(Methylthio)-2,3-dioxopentyl phosphate
formula: C6H11O6PS
kcf:
ATOM        14
            1   O2b O    19.7357  -38.0049
            2   C1b C    20.9477  -38.7046
            3   C5a C    22.1597  -38.0049
            4   C5a C    23.3717  -38.7046
            5   C1b C    24.5836  -38.0049
            6   C1b C    25.7956  -38.7046
            7   S2a S    27.0076  -38.0049
            8   O5a O    22.1597  -36.6056
            9   O5a O    23.3717  -40.1041
            10  C1a C    28.2237  -38.7069
            11  P1b P    18.3357  -38.0049
            12  O1c O    18.3357  -36.6049
            13  O1c O    16.9357  -38.0049
            14  O3b O    18.3357  -39.4048
BOND        13
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     3   8 2
            8     4   9 2
            9     7  10 1
            10    1  11 1
            11   11  12 1
            12   11  13 1
            13   11  14 2


entry: C15651
formula: C6H11O6PS
name:
--- 
- 2-Hydroxy-3-keto-5-methylthiopentenyl-1-phosphate
- 2-Hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate

kcf:
ATOM        14
            1   O2b O    23.8659  -39.1252
            2   C2b C    25.0779  -39.8250
            3   C2c C    26.2899  -39.1252
            4   C5a C    27.5019  -39.8250
            5   C1b C    28.7139  -39.1252
            6   C1b C    29.9259  -39.8250
            7   S2a S    31.1379  -39.1252
            8   O1a O    26.2899  -37.7259
            9   O5a O    27.5019  -41.2245
            10  C1a C    32.3540  -39.8273
            11  P1b P    22.4659  -39.1252
            12  O1c O    22.4659  -37.7252
            13  O1c O    21.0659  -39.1252
            14  O3b O    22.4659  -40.5252
BOND        13
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     3   8 1
            8     4   9 2
            9     7  10 1
            10    1  11 1
            11   11  12 1
            12   11  13 1
            13   11  14 2


entry: C15652
name: --- - Neomycin C
formula: C23H46N6O13
comment: Component of Neomycin [CPD:C00384]
kcf:
ATOM        42
            1   C1y C    28.7291  -17.6612
            2   C1y C    30.1317  -17.6612
            3   C1y C    30.5524  -16.3288
            4   O2x O    29.4304  -15.4872
            5   C1y C    28.3084  -16.3288
            6   C1b C    27.0461  -15.6275
            7   C1y C    33.0069  -17.7313
            8   C1y C    33.0069  -16.3288
            9   O2a O    31.8147  -15.6275
            10  O1a O    30.8329  -18.8534
            11  C1y C    34.1991  -18.4326
            12  C1x C    35.3913  -17.7313
            13  C1y C    35.3913  -16.3288
            14  C1y C    34.1991  -15.6275
            15  N1a N    36.6536  -15.6275
            16  O2x O    36.6536  -14.2249
            17  C1y C    35.3913  -13.5236
            18  O2a O    34.1991  -14.2249
            19  C1y C    37.8457  -13.5236
            20  C1y C    37.8457  -12.1211
            21  C1y C    36.6536  -11.4199
            22  C1y C    35.3913  -12.1211
            23  N1a N    34.1991  -19.8352
            24  C1b C    39.0378  -14.2249
            25  O1a O    36.6536  -10.0173
            26  O1a O    31.8147  -18.4326
            27  N1a N    34.1991  -11.4199
            28  O1a O    39.0378  -11.4199
            29  O2a O    28.0279  -18.8534
            30  C1y C    26.6253  -18.8534
            31  O2x O    25.9241  -17.6612
            32  C1y C    24.5215  -17.6612
            33  C1y C    23.8202  -18.8534
            34  C1y C    24.5215  -20.1156
            35  C1y C    25.9241  -20.1156
            36  N1a N    26.6253  -21.3078
            37  O1a O    22.4177  -18.8534
            38  C1b C    23.8202  -16.4690
            39  O1a O    23.8202  -21.3078
            40  N1a N    22.4177  -16.4690
            41  O1a O    27.0461  -14.2249
            42  N1a N    40.2331  -13.5408
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 #Up
            42   34  39 1 #Up
            43   38  40 1
            44    6  41 1
            45   24  42 1


entry: C15653
name: --- - Peptide-L-methionine (R)-S-oxide
formula: C6H10N2O3SR2
kcf:
ATOM        14
            1   C1c C    24.3376  -18.1052
            2   C5a C    23.1364  -17.4087
            3   C1b C    24.3376  -19.4920
            4   N1b N    25.5447  -17.4087
            5   N1b N    21.9353  -18.1052
            6   O5a O    23.1364  -16.0219
            7   C1b C    23.1364  -20.1883
            8   C5a C    26.7459  -18.1052
            9   R   R    20.7340  -17.4087
            10  S4a S    23.1364  -21.5753
            11  O5a O    26.7459  -19.4920
            12  R   R    27.9471  -17.4087
            13  C1a C    21.9353  -22.2657
            14  O3c O    21.7957  -20.8119
BOND        13
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    8  11 2
            11    8  12 1
            12   10  13 1
            13   10  14 2


entry: C15654
name: --- - Kni 102
formula: C31H41N5O7
kcf:
ATOM        43
            1   N1y N    28.4841  -19.8624
            2   C5a C    27.2707  -19.1567
            3   C1c C    26.0575  -19.8566
            4   C1c C    24.8441  -19.1509
            5   O1a O    26.0516  -21.2566
            6   C1b C    24.8500  -17.7450
            7   N1b N    23.6309  -19.8450
            8   C8y C    26.0632  -17.0393
            9   C5a C    22.4292  -19.1450
            10  C8x C    27.2766  -16.3393
            11  C8x C    24.8441  -16.3510
            12  C1c C    21.2160  -19.8333
            13  O5a O    22.4292  -17.7393
            14  C8x C    27.2707  -14.9336
            15  C8x C    24.8384  -14.9451
            16  N1b N    20.0028  -19.1333
            17  C1b C    21.2101  -21.2333
            18  C8x C    26.0458  -14.2336
            19  C7a C    18.7894  -19.8275
            20  C5a C    22.4234  -21.9449
            21  O7a O    17.5819  -19.1333
            22  O7a O    18.7894  -21.2273
            23  N1a N    22.4234  -23.3449
            24  O5a O    23.6366  -21.2507
            25  O5a O    27.2736  -17.7802
            26  C1x C    28.6277  -21.2732
            27  C1x C    30.0139  -21.5725
            28  C1x C    30.7270  -20.3467
            29  C1y C    29.7815  -19.2898
            30  C5a C    30.0687  -17.9568
            31  N1b N    31.4193  -17.5215
            32  O5a O    29.0644  -17.0479
            33  C1d C    32.4526  -18.4562
            34  C1a C    33.4425  -17.4663
            35  C1a C    31.4626  -19.4462
            36  C1a C    33.4681  -19.4718
            37  C1b C    16.3700  -19.8311
            38  C8y C    15.1569  -19.1288
            39  C8x C    15.1582  -17.7104
            40  C8x C    13.9464  -17.0093
            41  C8x C    12.7333  -17.7082
            42  C8x C    12.7321  -19.1266
            43  C8x C    13.9439  -19.8277
BOND        45
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 1 #Up
            5     4   6 1 #Up
            6     4   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 2
            11    9  12 1
            12    9  13 2
            13   10  14 2
            14   11  15 1
            15   12  16 1
            16   12  17 1 #Down
            17   14  18 1
            18   16  19 1
            19   17  20 1
            20   19  21 1
            21   19  22 2
            22   20  23 1
            23   20  24 2
            24   15  18 2
            25    2  25 2
            26    1  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30    1  29 1
            31   29  30 1 #Down
            32   30  31 1
            33   30  32 2
            34   31  33 1
            35   33  34 1
            36   33  35 1
            37   33  36 1
            38   21  37 1
            39   37  38 1
            40   38  39 2
            41   39  40 1
            42   40  41 2
            43   41  42 1
            44   42  43 2
            45   38  43 1


entry: C15655
name: --- - Kynostatin 272 - KNI-272
formula: C33H41N5O6S2
kcf:
ATOM        46
            1   N1y N    28.5101  -20.1817
            2   C5a C    27.2986  -19.4771
            3   C1c C    26.0873  -20.1759
            4   C1c C    24.8757  -19.4713
            5   O1a O    26.0814  -21.5738
            6   C1b C    24.8816  -18.0676
            7   N1b N    23.6644  -20.1644
            8   C8y C    26.0930  -17.3630
            9   C5a C    22.4646  -19.4654
            10  C8x C    27.3045  -16.6641
            11  C8x C    24.8757  -16.6758
            12  C1c C    21.2532  -20.1527
            13  O5a O    22.4646  -18.0619
            14  C8x C    27.2986  -15.2605
            15  C8x C    24.8700  -15.2720
            16  N1b N    20.0419  -19.4538
            17  C1b C    21.2474  -21.5505
            18  C8x C    26.0756  -14.5616
            19  C5a C    18.8304  -20.1469
            20  S2a S    22.4588  -22.2610
            21  C1b C    17.6248  -19.4538
            22  O5a O    18.8304  -21.5445
            23  C1a C    22.4588  -23.6589
            24  O5a O    27.3015  -18.1027
            25  C1x C    28.6535  -21.5904
            26  S2x S    30.0376  -21.8892
            27  C1x C    30.7496  -20.6653
            28  C1y C    29.8055  -19.6100
            29  C5a C    30.0923  -18.2791
            30  N1b N    31.4408  -17.8444
            31  O5a O    29.0895  -17.3716
            32  C1d C    32.4725  -18.7777
            33  C1a C    33.4609  -17.7893
            34  C1a C    31.4840  -19.7662
            35  C1a C    33.4864  -19.7917
            36  O2a O    16.4147  -20.1505
            37  C8y C    15.2035  -19.4493
            38  C8x C    15.2048  -18.0331
            39  C8x C    13.9949  -17.3330
            40  C8x C    12.7836  -18.0309
            41  C8y C    12.7824  -19.4471
            42  C8y C    13.9924  -20.1471
            43  C8x C    11.5694  -20.1460
            44  N5x N    11.5681  -21.5460
            45  C8x C    12.7781  -22.2460
            46  C8x C    13.9912  -21.5471
BOND        49
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 1 #Up
            5     4   6 1 #Up
            6     4   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 2
            11    9  12 1
            12    9  13 2
            13   10  14 2
            14   11  15 1
            15   12  16 1
            16   12  17 1 #Down
            17   14  18 1
            18   16  19 1
            19   17  20 1
            20   19  21 1
            21   19  22 2
            22   20  23 1
            23   15  18 2
            24    2  24 2
            25    1  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29    1  28 1
            30   28  29 1 #Down
            31   29  30 1
            32   29  31 2
            33   30  32 1
            34   32  33 1
            35   32  34 1
            36   32  35 1
            37   21  36 1
            38   36  37 1
            39   37  38 2
            40   38  39 1
            41   39  40 2
            42   40  41 1
            43   41  42 2
            44   37  42 1
            45   41  43 1
            46   43  44 2
            47   44  45 1
            48   45  46 2
            49   42  46 1


entry: C15656
formula: C35H56N3O29R(C2H2NOR)n
name:
--- 
- alpha-N-Acetyl-D-glucosaminyl-(1->4)-beta-D-glucuronosyl-(1->3)- beta-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D- xylosylproteoglycan

kcf:
ATOM        73
            1   C1y C    19.2500  -18.5500
            2   C1y C    19.2500  -19.8800
            3   O2x O    18.0600  -17.8500
            4   C1y C    18.0600  -20.5800
            5   O1a O    20.7900  -20.6500
            6   C1y C    16.8700  -18.5500
            7   O2a O    18.0600  -21.9100
            8   C1y C    16.8700  -19.8800
            9   C1b C    15.7500  -17.8500
            10  C1y C    16.8700  -22.6100
            11  O1a O    15.7500  -20.5800
            12  O1a O    15.7500  -16.5200
            13  O2x O    15.7500  -21.9100
            14  C1y C    16.8700  -23.9400
            15  C1y C    14.5600  -22.6100
            16  C1y C    15.7500  -24.6400
            17  O1a O    18.5500  -24.6400
            18  C1y C    14.5600  -23.9400
            19  C6a C    13.4400  -21.9100
            20  O1a O    15.6800  -25.9700
            21  O6a O    13.4400  -20.5800
            22  O6a O    12.2500  -22.6100
            23  O2a O    20.4400  -17.8500
            24  C1y C    19.2500  -15.8200
            25  C1y C    19.2500  -14.4900
            26  C1y C    20.4400  -16.5200
            27  O2x O    20.4400  -13.7900
            28  C1b C    18.0600  -13.7900
            29  C1y C    21.5600  -15.8200
            30  C1y C    21.5600  -14.4900
            31  O1a O    18.0600  -12.4600
            32  O1a O    22.9600  -16.5900
            33  O2a O    22.7500  -13.7900
            34  C1y C    23.8700  -13.1600
            35  C1y C    25.0600  -13.8600
            36  C1x C    23.8700  -11.7600
            37  C1y C    26.2500  -13.1600
            38  O1a O    25.0600  -15.2600
            39  O2x O    25.0600  -11.1300
            40  C1y C    26.2500  -11.7600
            41  O1a O    27.3700  -13.7900
            42  O2a O    27.3700  -11.1300
            43  C1c C    27.3700   -9.8000
            44  C5a C    28.5600   -9.1000
            45  N1a N    26.2500   -9.1000
            46  N1b N    30.3100   -9.9400
            47  O5a O    28.5600   -7.7700
            48  C1c C    32.0600   -9.2400
            49  C5a C    33.2500   -9.8700
            50  R   R    32.0600   -7.8400
            51  N1b N    35.0700   -9.2400
            52  O5a O    33.2500  -11.2000
            53  C1c C    36.8900  -10.0100
            54  C6a C    38.0800   -9.3800
            55  R   R    36.8900  -11.3400
            56  O6a O    39.2000  -10.0100
            57  O6a O    38.0800   -7.9800
            58  O1a O    18.0600  -16.5200
            59  C1y C    12.2500  -25.3400
            60  C1y C    12.2500  -26.6700
            61  O2x O    11.0600  -24.6400
            62  C1y C    11.0600  -27.3700
            63  N1b N    13.7200  -27.8600
            64  C1y C     9.8700  -25.3400
            65  C1y C     9.8700  -26.6700
            66  O1a O    11.0600  -28.7000
            67  C5a C    14.1400  -29.0500
            68  C1b C     8.7500  -24.6400
            69  O1a O     8.7500  -27.3700
            70  C1a C    15.4700  -29.2600
            71  O5a O    13.3000  -30.1700
            72  O1a O     7.7000  -25.5500
            73  O2a O    13.4653  -24.6449
BOND        77
            1     8  11 1 #Up
            2     9  12 1
            3    10  13 1
            4    10  14 1
            5    13  15 1
            6    14  16 1
            7    14  17 1 #Down
            8    15  18 1
            9    15  19 1 #Up
            10   16  20 1 #Up
            11   19  21 1
            12   19  22 2
            13    6   8 1
            14   16  18 1
            15    1  23 1 #Up
            16    1   2 1
            17    1   3 1
            18    2   4 1
            19    2   5 1 #Down
            20    3   6 1
            21    4   7 1 #Up
            22    4   8 1
            23    6   9 1 #Up
            24   24  25 1
            25   24  26 1
            26   25  27 1
            27   25  28 1 #Up
            28   26  29 1
            29   26  23 1 #Up
            30   27  30 1
            31   28  31 1
            32   29  32 1 #Down
            33   30  33 1 #Up
            34   34  33 1 #Down
            35   34  35 1
            36   34  36 1
            37   35  37 1
            38   35  38 1 #Up
            39   36  39 1
            40   37  40 1
            41   37  41 1 #Down
            42   40  42 1 #Up
            43   43  42 1 #Down
            44   43  44 1
            45   43  45 1
            46   44  46 1
            47   44  47 2
            48   46  48 1
            49   48  49 1
            50   48  50 1 #Up
            51   49  51 1
            52   49  52 2
            53   51  53 1
            54   53  54 1
            55   53  55 1 #Down
            56   54  56 1
            57   54  57 2
            58   29  30 1
            59   39  40 1
            60   10   7 1 #Up
            61   24  58 1 #Up
            62   59  60 1
            63   59  61 1
            64   60  62 1
            65   60  63 1 #Down
            66   61  64 1
            67   62  65 1
            68   62  66 1 #Up
            69   63  67 1
            70   64  68 1 #Up
            71   65  69 1 #Down
            72   67  70 1
            73   67  71 2
            74   68  72 1
            75   64  65 1
            76   59  73 1 #Down
            77   18  73 1 #Down


entry: C15657
name: --- - BILA 2185BS
formula: C35H46N4O4S
kcf:
ATOM        44
            1   C8y C    16.9891  -19.8485
            2   O2a O    18.2518  -19.1470
            3   C1b C    19.4443  -19.8485
            4   C5a C    20.6368  -19.1470
            5   N1b N    21.8995  -19.8485
            6   C1c C    23.0921  -19.1470
            7   C1c C    24.2846  -19.8485
            8   C1b C    25.5473  -19.1470
            9   N1y N    26.7398  -19.8485
            10  O5a O    20.6368  -17.7440
            11  C1b C    23.0921  -17.7440
            12  C8y C    24.2846  -17.0425
            13  O1a O    24.2846  -21.2515
            14  C1x C    26.7398  -21.2515
            15  C1x C    27.9324  -21.9530
            16  C1y C    29.1950  -21.2515
            17  C1x C    29.1950  -19.8485
            18  C1y C    27.9324  -19.1470
            19  S2a S    30.3876  -21.9530
            20  C8y C    31.5801  -21.2515
            21  C5a C    27.9324  -17.7440
            22  C8x C    25.5473  -16.3410
            23  C8x C    25.5473  -14.9380
            24  C8x C    24.3547  -14.2366
            25  C8x C    23.1622  -14.9380
            26  C8x C    23.1622  -16.3410
            27  N1b N    29.1249  -17.0425
            28  O5a O    26.7398  -17.0425
            29  C1d C    30.3174  -17.7440
            30  C1a C    31.5100  -17.0425
            31  C1a C    30.3174  -19.1470
            32  C1a C    31.5801  -18.4455
            33  C8x C    32.8025  -21.9439
            34  C8x C    34.0092  -21.2340
            35  N5x N    33.9977  -19.8341
            36  C8x C    32.7752  -19.1416
            37  C8x C    31.5685  -19.8515
            38  C8y C    15.8175  -19.1465
            39  C8x C    14.5939  -19.8268
            40  C8x C    14.5712  -21.2266
            41  C8x C    15.7427  -21.9285
            42  C8y C    16.9664  -21.2483
            43  C1a C    15.8398  -17.7801
            44  C1a C    18.1613  -21.9645
BOND        47
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     4  10 2
            10    6  11 1 #Up
            11   11  12 1
            12    7  13 1 #Up
            13    9  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18    9  18 1
            19   16  19 1 #Down
            20   19  20 1
            21   18  21 1 #Down
            22   12  22 2
            23   22  23 1
            24   23  24 2
            25   24  25 1
            26   25  26 2
            27   26  12 1
            28   21  27 1
            29   21  28 2
            30   27  29 1
            31   29  30 1
            32   29  31 1
            33   29  32 1
            34   20  33 1
            35   33  34 2
            36   34  35 1
            37   35  36 2
            38   36  37 1
            39   20  37 2
            40    1  38 2
            41   38  39 1
            42   39  40 2
            43   40  41 1
            44   41  42 2
            45    1  42 1
            46   38  43 1
            47   42  44 1


entry: C15658
name: --- - 6-(alpha-D-Glucosaminyl)-1D-myo-inositol
formula: C12H23NO10
kcf:
ATOM        23
            1   C1y C    22.9600  -17.4300
            2   C1y C    24.1500  -16.7300
            3   C1y C    22.9600  -18.7600
            4   N1a N    21.9800  -16.3800
            5   C1y C    25.3400  -17.4300
            6   O1a O    24.1500  -15.4000
            7   O2x O    24.1500  -19.4600
            8   C1y C    25.3400  -18.7600
            9   O1a O    26.4600  -16.7300
            10  C1b C    26.4600  -19.4600
            11  O1a O    27.5100  -18.5500
            12  C1y C    20.5800  -21.5600
            13  C1y C    21.8400  -20.8600
            14  C1y C    20.5800  -23.0300
            15  O1a O    19.3900  -20.8600
            16  C1y C    23.0300  -21.5600
            17  C1y C    21.8400  -23.7300
            18  O1a O    19.3900  -23.6600
            19  C1y C    23.0300  -23.0300
            20  O1a O    24.2200  -20.8600
            21  O1a O    21.7700  -25.1300
            22  O1a O    24.2200  -23.6600
            23  O2a O    21.8572  -19.4601
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     5   8 1
            8     5   9 1 #Down
            9     8  10 1 #Up
            10   10  11 1
            11    7   8 1
            12   12  13 1
            13   12  14 1
            14   12  15 1 #Up
            15   13  16 1
            16   14  17 1
            17   14  18 1 #Up
            18   16  19 1
            19   16  20 1 #Up
            20   17  21 1 #Up
            21   19  22 1 #Down
            22   17  19 1
            23   13  23 1 #Down
            24    3  23 1 #Down


entry: C15659
name: --- - TMC 126 - UIC 94003
formula: C28H38N2O8S
kcf:
ATOM        39
            1   C1y C    28.6536  -19.1581
            2   N1c N    20.1935  -19.7873
            3   C1b C    21.3821  -19.0881
            4   S4a S    19.0049  -19.0881
            5   C1c C    22.6406  -19.7873
            6   C8y C    17.7464  -19.7873
            7   C1c C    23.8292  -19.0881
            8   C1b C    23.8292  -17.6898
            9   N1b N    25.0178  -19.7873
            10  C8y C    22.6406  -16.9906
            11  C7a C    26.2064  -19.0881
            12  C8x C    21.3821  -17.6898
            13  C8x C    22.6406  -15.5922
            14  O7a O    27.4650  -19.7873
            15  O7a O    26.2064  -17.6898
            16  C8x C    20.1935  -16.9906
            17  C8x C    21.3821  -14.8931
            18  C8x C    20.1935  -15.5922
            19  C8x C    17.7464  -21.1857
            20  C8x C    16.5578  -21.8849
            21  C8y C    15.3692  -21.1857
            22  C8x C    15.3692  -19.7873
            23  C8x C    16.5578  -19.0881
            24  C1b C    20.1935  -21.1857
            25  C1c C    19.0049  -21.9548
            26  C1a C    19.0049  -23.3531
            27  C1a C    17.8163  -22.5840
            28  O1a O    22.5707  -21.1857
            29  O3c O    19.9838  -18.1093
            30  O3c O    18.0261  -18.1093
            31  C1y C    29.9121  -19.7873
            32  C1y C    30.8909  -18.8085
            33  O2x O    30.2617  -17.5499
            34  C1x C    28.8633  -17.7597
            35  C1x C    30.6113  -21.0458
            36  C1x C    32.0096  -20.7662
            37  O2x O    32.1495  -19.4377
            38  O2a O    14.1107  -21.8849
            39  C1a C    12.9425  -21.1847
BOND        42
            1     2   3 1
            2     2   4 1
            3     3   5 1
            4     4   6 1
            5     5   7 1
            6     7   8 1 #Down
            7     7   9 1
            8     8  10 1
            9     9  11 1
            10   10  12 2
            11   10  13 1
            12   11  14 1
            13   11  15 2
            14   12  16 1
            15   13  17 2
            16   16  18 2
            17   17  18 1
            18    6  19 2
            19   19  20 1
            20   20  21 2
            21   21  22 1
            22   22  23 2
            23    6  23 1
            24    2  24 1
            25   24  25 1
            26   25  26 1
            27   25  27 1
            28    5  28 1 #Down
            29    4  29 2
            30    4  30 2
            31    1  14 1 #Up
            32    1  31 1
            33   31  32 1
            34   32  33 1
            35   33  34 1
            36    1  34 1
            37   31  35 1
            38   35  36 1
            39   36  37 1
            40   32  37 1
            41   21  38 1
            42   38  39 1


entry: C15660
name: --- - A 77003
formula: C44H58N8O6
kcf:
ATOM        58
            1   C1c C    24.2119  -19.1752
            2   C1b C    24.2191  -20.5758
            3   C1c C    25.4309  -18.4787
            4   N1b N    23.0001  -18.4859
            5   C8y C    25.2060  -21.5699
            6   C1c C    26.6426  -19.1681
            7   C5a C    21.7883  -19.1826
            8   C8x C    24.4950  -22.7743
            9   C8x C    26.5992  -21.5770
            10  C1c C    27.8472  -18.4716
            11  O1a O    26.6499  -20.5685
            12  C1c C    20.5767  -18.4932
            13  O5a O    21.7883  -20.5830
            14  C8x C    25.1915  -23.9860
            15  C8x C    27.2957  -22.7888
            16  C1b C    27.8472  -17.0638
            17  N1b N    29.0589  -19.1607
            18  N1b N    19.3577  -19.1898
            19  C1c C    20.5693  -17.0855
            20  C8x C    26.5847  -23.9933
            21  C5a C    30.2778  -18.4642
            22  C5a C    18.1458  -18.5004
            23  C1a C    21.7883  -16.3816
            24  C1a C    19.3503  -16.3816
            25  C1c C    31.4897  -19.1536
            26  O5a O    30.2707  -17.0565
            27  N1c N    16.9414  -19.1971
            28  O5a O    18.1458  -17.0929
            29  N1b N    32.7015  -18.4571
            30  C1b C    15.7295  -18.5078
            31  C1a C    16.9414  -20.5975
            32  C5a C    33.9131  -19.1462
            33  C8y C    14.5105  -19.2043
            34  C1c C    31.4927  -20.5800
            35  C1a C    32.7121  -21.2806
            36  C1a C    30.2872  -21.2793
            37  N1c N    35.0818  -18.4618
            38  C1b C    36.2973  -19.1537
            39  C8y C    37.5176  -18.4386
            40  O5a O    33.9230  -20.5793
            41  C1a C    35.0731  -17.0800
            42  N5x N    38.7239  -19.1245
            43  C8x C    39.9317  -18.4165
            44  C8x C    39.9225  -17.0166
            45  C8x C    38.7161  -16.3306
            46  C8x C    37.5083  -17.0386
            47  C8y C    26.6513  -16.3735
            48  C8x C    27.8638  -15.6735
            49  C8x C    27.8638  -14.2735
            50  C8x C    26.6513  -13.5735
            51  C8x C    25.4389  -14.2735
            52  C8x C    25.4389  -15.6735
            53  O1a O    25.4296  -17.0801
            54  N5x N    13.2753  -18.4840
            55  C8x C    12.0598  -19.1787
            56  C8x C    12.0538  -20.5787
            57  C8x C    13.2890  -21.2990
            58  C8x C    14.5045  -20.6043
BOND        61
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    6  11 1 #Up
            11    7  12 1
            12    7  13 2
            13    8  14 1
            14    9  15 2
            15   10  16 1 #Down
            16   10  17 1
            17   12  18 1
            18   12  19 1 #Up
            19   14  20 2
            20   17  21 1
            21   18  22 1
            22   19  23 1
            23   19  24 1
            24   21  25 1
            25   21  26 2
            26   22  27 1
            27   22  28 2
            28   25  29 1
            29   27  30 1
            30   27  31 1
            31   29  32 1
            32   30  33 1
            33   15  20 1
            34   25  34 1 #Up
            35   34  35 1
            36   34  36 1
            37   32  37 1
            38   37  38 1
            39   38  39 1
            40   32  40 2
            41   37  41 1
            42   39  42 2
            43   42  43 1
            44   43  44 2
            45   44  45 1
            46   45  46 2
            47   39  46 1
            48   16  47 1
            49   47  48 1
            50   48  49 2
            51   49  50 1
            52   50  51 2
            53   51  52 1
            54   47  52 2
            55    3  53 1 #Down
            56   33  54 1
            57   54  55 2
            58   55  56 1
            59   56  57 2
            60   57  58 1
            61   33  58 2


entry: C15661
name: --- - A 80987
formula: C37H43N5O6
kcf:
ATOM        48
            1   C1c C    21.3425  -19.5256
            2   C1b C    21.3497  -20.9263
            3   C1b C    22.5615  -18.8291
            4   N1b N    20.1306  -18.8363
            5   C8y C    22.3366  -21.9204
            6   C1c C    23.7732  -19.5185
            7   C7a C    18.9188  -19.5330
            8   C8x C    21.6256  -23.1248
            9   C8x C    23.7298  -21.9275
            10  C1c C    24.9778  -18.8220
            11  O1a O    23.7805  -20.9190
            12  O7a O    17.7072  -18.8436
            13  O7a O    18.9188  -20.9335
            14  C8x C    22.3221  -24.3365
            15  C8x C    24.4263  -23.1393
            16  C1b C    24.9778  -17.4142
            17  N1b N    26.1896  -19.5111
            18  C1b C    16.4881  -19.5402
            19  C8x C    23.7153  -24.3438
            20  C5a C    27.4085  -18.8146
            21  C8y C    15.2762  -18.8508
            22  C1c C    28.6204  -19.5040
            23  O5a O    27.4014  -17.4069
            24  N1b N    29.8322  -18.8075
            25  C7a C    31.0439  -19.4966
            26  C1c C    28.6234  -20.9305
            27  C1a C    29.8428  -21.6311
            28  C1a C    27.4179  -21.6298
            29  O7a O    32.2126  -18.8122
            30  C1b C    33.4281  -19.5041
            31  C8y C    34.6485  -18.7890
            32  O7a O    31.0538  -20.9298
            33  N5x N    35.8548  -19.4749
            34  C8x C    37.0626  -18.7669
            35  C8x C    37.0534  -17.3670
            36  C8x C    35.8470  -16.6810
            37  C8x C    34.6392  -17.3890
            38  C8y C    23.7819  -16.7239
            39  C8x C    24.9944  -16.0239
            40  C8x C    24.9944  -14.6238
            41  C8x C    23.7819  -13.9238
            42  C8x C    22.5695  -14.6238
            43  C8x C    22.5695  -16.0239
            44  C8x C    15.2674  -17.4300
            45  N5x N    14.0506  -16.7376
            46  C8x C    12.8426  -17.4451
            47  C8x C    12.8514  -18.8659
            48  C8x C    14.0682  -19.5584
BOND        51
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    6  11 1 #Up
            11    7  12 1
            12    7  13 2
            13    8  14 1
            14    9  15 2
            15   10  16 1 #Down
            16   10  17 1
            17   12  18 1
            18   14  19 2
            19   17  20 1
            20   18  21 1
            21   20  22 1
            22   20  23 2
            23   22  24 1
            24   24  25 1
            25   15  19 1
            26   22  26 1 #Up
            27   26  27 1
            28   26  28 1
            29   25  29 1
            30   29  30 1
            31   30  31 1
            32   25  32 2
            33   31  33 2
            34   33  34 1
            35   34  35 2
            36   35  36 1
            37   36  37 2
            38   31  37 1
            39   16  38 1
            40   38  39 1
            41   39  40 2
            42   40  41 1
            43   41  42 2
            44   42  43 1
            45   38  43 2
            46   21  44 2
            47   44  45 1
            48   45  46 2
            49   46  47 1
            50   47  48 2
            51   21  48 1


entry: C15662
name: --- - Dmp 323
formula: C35H38N2O5
kcf:
ATOM        42
            1   N1y N    21.7511  -18.1031
            2   C5x C    23.0089  -17.4975
            3   N1y N    24.2744  -18.0973
            4   C1y C    24.5905  -19.4511
            5   C1y C    21.4459  -19.4786
            6   C1y C    23.7292  -20.5581
            7   C1y C    22.3279  -20.5663
            8   O1a O    21.7243  -21.8422
            9   O1a O    24.3568  -21.8318
            10  C1b C    20.0631  -19.8049
            11  C8y C    19.6611  -21.1427
            12  C1b C    20.6786  -17.2532
            13  C8y C    19.3643  -17.7742
            14  C8x C    18.2856  -16.9196
            15  C8y C    16.9840  -17.4354
            16  C8x C    16.7799  -18.8204
            17  C8x C    17.8587  -19.6749
            18  C8x C    19.1602  -19.1592
            19  C8x C    18.3075  -21.4620
            20  C8x C    17.9046  -22.8028
            21  C8x C    18.8643  -23.8221
            22  C8x C    20.2179  -23.5028
            23  C8x C    20.6208  -22.1620
            24  C1b C    15.9002  -16.5765
            25  O1a O    14.5851  -17.0973
            26  C1b C    25.3573  -17.2240
            27  C8y C    26.6469  -17.7221
            28  C8x C    26.8618  -19.0968
            29  C8x C    28.1678  -19.6011
            30  C8x C    29.2576  -18.7222
            31  C8y C    29.0426  -17.3475
            32  C8x C    27.7366  -16.8432
            33  C1b C    30.1307  -16.4700
            34  O1a O    31.4033  -16.9612
            35  C1b C    25.9402  -19.7473
            36  C8y C    26.3647  -21.0832
            37  C8x C    25.4394  -22.0978
            38  C8x C    25.8635  -23.4320
            39  C8x C    27.2310  -23.7318
            40  C8x C    28.1563  -22.7172
            41  C8x C    27.7322  -21.3830
            42  O5x O    23.0047  -16.1002
BOND        46
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     7   8 1 #Up
            9     6   9 1 #Down
            10    5  10 1 #Up
            11   10  11 1
            12    1  12 1
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20   11  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   11  23 1
            26   15  24 1
            27   24  25 1
            28    3  26 1
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   27  32 1
            36   31  33 1
            37   33  34 1
            38    4  35 1 #Down
            39   35  36 1
            40   36  37 2
            41   37  38 1
            42   38  39 2
            43   39  40 1
            44   40  41 2
            45   36  41 1
            46    2  42 2


entry: C15663
name: --- - CMN 131 - Pyridyl-2-thioacetamide monohydrochloride
formula: C7H8N2S. HCl
kcf:
ATOM        11
            1   C8x C    14.0700  -17.7800
            2   C8x C    14.0700  -19.1800
            3   C8x C    15.2824  -19.8800
            4   C8y C    16.4949  -19.1800
            5   N5x N    16.4949  -17.7800
            6   C8x C    15.2824  -17.0800
            7   C1b C    17.7324  -19.8800
            8   C2c C    18.9449  -19.1800
            9   N1a N    20.1573  -19.8800
            10  S0  S    18.9449  -17.7802
            11  X   Cl   24.7100  -20.1600
BOND        10
            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    8  10 2


entry: C15664
name: --- - B 823-08
formula: C16H14F3N3OS
kcf:
ATOM        24
            1   C8y C    26.0252  -20.1353
            2   C8y C    26.7306  -18.9284
            3   N5x N    24.5215  -19.8438
            4   C8x C    26.7190  -21.3479
            5   N4x N    25.7862  -17.8906
            6   C8x C    28.1242  -18.9400
            7   C8y C    24.5152  -18.4503
            8   C8y C    28.1125  -21.3538
            9   C8x C    28.8121  -20.1469
            10  S2a S    23.3084  -17.7565
            11  C1d C    28.8063  -22.5607
            12  C1b C    22.1015  -18.4561
            13  C8y C    20.8946  -17.7565
            14  C8y C    19.6878  -18.4561
            15  N5x N    20.8946  -16.3630
            16  C8y C    18.4751  -17.7565
            17  C1a C    19.6878  -19.8495
            18  C8x C    19.6878  -15.6634
            19  C8x C    18.4751  -16.3630
            20  O2a O    17.2683  -18.4561
            21  C1a C    16.0614  -17.7565
            22  X   F    29.5063  -23.7731
            23  X   F    27.5938  -23.2607
            24  X   F    30.0187  -21.8607
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     6   9 1
            9     7  10 1
            10    8  11 1
            11   10  12 1
            12   12  13 1
            13   13  14 2
            14   13  15 1
            15   14  16 1
            16   14  17 1
            17   15  18 2
            18   16  19 2
            19   16  20 1
            20   20  21 1
            21    5   7 1
            22    8   9 2
            23   18  19 1
            24   11  22 1
            25   11  23 1
            26   11  24 1


entry: C15665
name: --- - Ro 18-5364
formula: C22H25N3O3S
kcf:
ATOM        29
            1   C8y C    26.0252  -20.1353
            2   C8y C    26.7306  -18.9284
            3   N5x N    24.5215  -19.8438
            4   C8x C    26.7190  -21.3479
            5   N4x N    25.7862  -17.8906
            6   C8x C    28.1242  -18.9400
            7   C8y C    24.5152  -18.4503
            8   C8y C    28.1125  -21.3538
            9   C8y C    28.8121  -20.1469
            10  S4a S    23.3084  -17.7565
            11  C1b C    22.1015  -18.4561
            12  O3c O    23.3084  -16.3630
            13  C8y C    20.8946  -17.7565
            14  C8y C    19.6878  -18.4561
            15  N5x N    20.8946  -16.3630
            16  C8y C    18.4751  -17.7565
            17  C1a C    19.6878  -19.8495
            18  C8x C    19.6878  -15.6634
            19  C8x C    18.4751  -16.3630
            20  O2a O    17.2683  -18.4561
            21  C1a C    16.0614  -17.7565
            22  C1z C    29.0442  -22.3922
            23  C5x C    30.3196  -21.8270
            24  C1z C    30.1762  -20.4394
            25  O5x O    31.5292  -22.5282
            26  C1a C    30.1762  -19.0394
            27  C1a C    31.5762  -20.4394
            28  C1a C    30.0341  -23.3821
            29  C1a C    27.8317  -23.0922
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     6   9 1
            9     7  10 1
            10   10  11 1
            11   10  12 2
            12   11  13 1
            13   13  14 2
            14   13  15 1
            15   14  16 1
            16   14  17 1
            17   15  18 2
            18   16  19 2
            19   16  20 1
            20   20  21 1
            21    5   7 1
            22    8   9 2
            23   18  19 1
            24    8  22 1
            25   22  23 1
            26   23  24 1
            27    9  24 1
            28   23  25 2
            29   24  26 1
            30   24  27 1
            31   22  28 1
            32   22  29 1


entry: C15666
name: --- - (7R)-7-(4-Carboxybutanamido)cephalosporanate - 7-Glutarylaminocephalosporanate
formula: C15H18N2O8S
kcf:
ATOM        26
            1   N1y N    34.0978  -25.9219
            2   C1y C    34.0978  -24.5537
            3   C2y C    35.2797  -26.6379
            4   C5x C    32.7239  -25.9219
            5   C1y C    32.7239  -24.5537
            6   S2x S    35.2797  -23.8667
            7   C2y C    36.4790  -25.9336
            8   C6a C    35.2680  -28.0119
            9   O5x O    31.7518  -26.8883
            10  N1b N    30.5873  -23.9775
            11  C1x C    36.4790  -24.5537
            12  C1b C    37.6666  -26.6205
            13  O6a O    34.0745  -28.6756
            14  O6a O    36.4498  -28.6931
            15  C5a C    29.4055  -23.2963
            16  O7a O    38.8601  -25.9277
            17  C1b C    28.2179  -23.9775
            18  O5a O    29.4055  -21.9223
            19  C7a C    40.0478  -26.6205
            20  C1b C    27.0302  -23.2963
            21  C1a C    41.2237  -25.9277
            22  O7a O    40.0535  -27.9886
            23  C1b C    25.8484  -23.9775
            24  C6a C    24.6608  -23.2963
            25  O6a O    24.6608  -21.9223
            26  O6a O    23.4278  -24.0104
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 2
            7     3   8 1
            8     4   9 2
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    8  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   17  20 1
            20   19  21 1
            21   19  22 2
            22   20  23 1
            23   23  24 1
            24   24  25 2
            25    4   5 1
            26    7  11 1
            27   24  26 1


entry: C15667
name: --- - 5-carboxyamino-1-(5-phospho-D-ribosyl)imidazole
formula: C9H14N3O9P
kcf:
ATOM        22
            1   N4y N    33.4556  -25.0208
            2   C1y C    32.4958  -26.2493
            3   C8y C    34.8569  -25.0208
            4   C8x C    33.0333  -23.6900
            5   O2x O    31.3570  -25.4431
            6   C1y C    32.0608  -27.5802
            7   C8x C    35.2855  -23.6900
            8   N1b N    35.6757  -26.1469
            9   N5x N    34.1529  -22.8838
            10  C1y C    30.2437  -26.2493
            11  C1y C    30.6659  -27.5802
            12  O1a O    32.8797  -28.7063
            13  C1b C    28.9193  -25.8142
            14  O1a O    29.8405  -28.7063
            15  O2b O    28.6376  -24.4515
            16  P1b P    27.2365  -24.4515
            17  O1c O    25.8481  -24.4515
            18  O1c O    27.2429  -23.0630
            19  O3b O    27.2301  -25.8463
            20  C6a C    37.0880  -25.9974
            21  O6a O    37.9030  -27.1168
            22  O6a O    37.6685  -24.6906
BOND        23
            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   10  13 1 #Up
            13   11  14 1 #Down
            14   13  15 1
            15   15  16 1
            16   16  17 1
            17   16  18 1
            18   16  19 2
            19    7   9 1
            20   10  11 1
            21    8  20 1
            22   20  21 1
            23   20  22 2


entry: C15668
name: --- - 1-Pyrroline - 3,4-Dihydro-2H-pyrrole
formula: C4H7N
kcf:
ATOM        5
            1   C2x C    20.2210  -13.5815
            2   N2x N    19.7972  -14.9158
            3   C1x C    20.9353  -15.7311
            4   C1x C    22.0624  -14.9007
            5   C1x C    21.6209  -13.5721
BOND        5
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1


entry: C15669
name: --- - Teicoplanin A3 - Teichomycin A3
formula: C66H57Cl2N8O23(R3)
comment:
Component of Teicoplanin [DR:D02142] Mixture of Teicoplanin A3-1 and A3-2 Teicoplanin A3-1 (R3 = alpha-D-Mannos) [CPD:C13613] Teicoplanin A3-2 (CAS 91032-39-2) (R3 = -H)

kcf:
ATOM        100
            1   Z   R#   42.3500  -44.3800
            2   C1y C    38.5700  -31.7100
            3   C8y C    46.9700  -31.0800
            4   C8y C    45.7800  -31.7800
            5   C8y C    48.1600  -31.7100
            6   C8x C    45.7800  -33.1800
            7   O2x O    44.5900  -31.0800
            8   C8x C    48.1600  -33.1100
            9   O2x O    49.4200  -31.0100
            10  C8y C    47.0400  -33.8100
            11  C8y C    43.4000  -31.7800
            12  C8y C    50.6100  -31.7100
            13  C1y C    47.0400  -35.9800
            14  C8y C    43.4000  -33.1800
            15  C8x C    42.1400  -31.0800
            16  C8y C    51.8000  -31.0100
            17  C8x C    50.6100  -33.0400
            18  C5x C    45.9200  -36.6800
            19  N1x N    48.3000  -36.6100
            20  C8x C    42.2100  -33.8800
            21  X   Cl   44.5900  -33.8800
            22  C8x C    41.0200  -31.7800
            23  C8x C    52.9900  -31.6400
            24  X   Cl   51.8000  -29.6100
            25  C8x C    51.8700  -33.7400
            26  N1x N    44.6600  -35.9800
            27  O5x O    45.9200  -38.0800
            28  C5x C    49.4900  -35.9100
            29  C8y C    41.0200  -33.1800
            30  C8y C    52.9900  -33.0400
            31  C1y C    43.5400  -36.6800
            32  C1y C    50.6800  -36.5400
            33  O5x O    49.4900  -34.5100
            34  C1y C    39.8300  -33.9500
            35  C1x C    54.2500  -33.7400
            36  C8y C    43.5400  -38.0800
            37  C5x C    42.2800  -35.9800
            38  N1x N    51.8700  -35.8400
            39  C1y C    39.8300  -35.9800
            40  O2a O    38.5700  -33.2500
            41  C1y C    54.2500  -35.8400
            42  C8x C    42.2800  -38.7800
            43  C8x C    44.7300  -38.7800
            44  N1x N    41.0900  -36.6800
            45  C5x C    53.0600  -36.5400
            46  C5x C    38.6400  -36.7500
            47  C8y C    42.2800  -40.1800
            48  C8x C    44.7300  -40.1800
            49  O5x O    53.0600  -37.9400
            50  N1x N    38.6400  -38.0800
            51  O5x O    37.3800  -36.0500
            52  C8y C    41.0900  -40.8800
            53  C8y C    43.5400  -40.8800
            54  C1y C    39.9000  -38.7800
            55  C8y C    39.9000  -40.1800
            56  C8y C    41.0900  -42.2800
            57  O1a O    43.5400  -42.2800
            58  C6a C    37.5900  -40.1800
            59  C8x C    38.7800  -40.8800
            60  C8x C    39.9700  -42.9800
            61  O2a O    42.3500  -42.9800
            62  O6a O    36.1900  -40.1800
            63  O6a O    37.5900  -41.5800
            64  C8y C    38.7800  -42.2800
            65  O1a O    37.5200  -43.0500
            66  C8y C    50.6800  -37.9400
            67  C8x C    49.4900  -38.6400
            68  C8y C    49.4900  -40.0400
            69  C8x C    50.6800  -40.7400
            70  C8y C    51.8700  -40.0400
            71  C8x C    51.8700  -38.6400
            72  O1a O    48.3000  -40.7400
            73  O5x O    42.2800  -34.5800
            74  O2x O    53.0853  -40.7351
            75  C8y C    53.0911  -42.1397
            76  C8y C    51.8585  -42.8586
            77  C8x C    51.8646  -44.2585
            78  C8x C    53.0801  -44.9532
            79  C8y C    54.3128  -44.2343
            80  C8x C    54.3066  -42.8343
            81  O1a O    50.6438  -42.1644
            82  C1y C    55.5362  -44.9335
            83  C5x C    56.7231  -44.2411
            84  O5x O    57.9207  -44.9256
            85  N1x N    56.7253  -36.5351
            86  N1a N    55.5425  -46.3396
            87  O2x O    39.7824  -31.0100
            88  C1y C    39.7824  -29.6100
            89  C1y C    38.5700  -28.9100
            90  C1y C    37.3576  -29.6100
            91  C1y C    37.3576  -31.0100
            92  C1b C    40.9779  -28.9196
            93  O1a O    36.1621  -28.9196
            94  O1a O    38.5700  -27.5100
            95  N1b N    36.1621  -31.7004
            96  C5a C    36.1620  -33.1097
            97  C1a C    34.9706  -33.7978
            98  O5a O    37.3954  -33.8221
            99  O1a O    42.1653  -29.6051
            100 O1a O    46.9386  -29.6804
BOND        111
            1    13  18 1
            2    13  19 1 #Up
            3    14  20 2
            4    14  21 1
            5    15  22 1
            6    16  23 2
            7    16  24 1
            8    17  25 1
            9    18  26 1
            10   18  27 2
            11   19  28 1
            12   20  29 1
            13   23  30 1
            14   31  26 1 #Down
            15   28  32 1
            16   28  33 2
            17   29  34 1
            18   30  35 1
            19   31  36 1
            20   31  37 1
            21   32  38 1 #Up
            22   34  39 1
            23   34  40 1 #Down
            24   35  41 1
            25   36  42 1
            26   36  43 2
            27   37  44 1
            28   38  45 1
            29   39  46 1
            30   42  47 2
            31   43  48 1
            32   45  49 2
            33   46  50 1
            34   46  51 2
            35   47  52 1
            36   47  53 1
            37   54  50 1
            38   52  55 2
            39   52  56 1
            40   53  57 1
            41   54  58 1 #Up
            42   55  59 1
            43   56  60 2
            44   56  61 1
            45   58  62 1
            46   58  63 2
            47   59  64 2
            48   64  65 1
            49    8  10 2
            50   22  29 2
            51   25  30 2
            52   39  44 1 #Down
            53   41  45 1
            54   48  53 2
            55   54  55 1
            56   60  64 1
            57    3   4 1
            58    3   5 2
            59   32  66 1
            60    4   6 2
            61    4   7 1
            62    5   8 1
            63    5   9 1
            64   66  67 2
            65   67  68 1
            66   68  69 2
            67   69  70 1
            68   70  71 2
            69   71  66 1
            70    6  10 1
            71   68  72 1
            72    7  11 1
            73    9  12 1
            74   10  13 1
            75   11  14 1
            76   11  15 2
            77   12  16 1
            78   12  17 2
            79   37  73 2
            80    2  40 1 #Up
            81   70  74 1
            82   74  75 1
            83   75  76 2
            84   76  77 1
            85   77  78 2
            86   78  79 1
            87   79  80 2
            88   75  80 1
            89   76  81 1
            90   79  82 1
            91   82  83 1
            92   83  84 2
            93   41  85 1 #Up
            94   82  86 1 #Down
            95   85  83 1
            96    2  87 1
            97   87  88 1
            98   88  89 1
            99   89  90 1
            100  90  91 1
            101   2  91 1
            102  88  92 1 #Up
            103  90  93 1 #Up
            104  89  94 1 #Down
            105  91  95 1 #Down
            106  95  96 1
            107  96  97 1
            108  96  98 2
            109  92  99 1
            110   3 100 1
            111   1  61 1 #Up


entry: C15670
name: --- - Heme A
formula: C49H56FeN4O6
kcf:
ATOM        60
            1   C8y C    27.3411  -25.1793
            2   C8x C    26.0977  -25.7217
            3   N4y N    27.4355  -23.8239
            4   C8y C    28.6733  -25.6920
            5   C8y C    24.8181  -25.2109
            6   C8y C    28.7558  -23.5090
            7   C8y C    29.4824  -24.6568
            8   C8y C    23.6112  -25.8165
            9   N5x N    24.6035  -23.8602
            10  C8x C    29.2435  -22.2890
            11  N4y N    24.5090  -20.9325
            12  C8y C    22.6406  -24.9114
            13  C8y C    23.2716  -23.6398
            14  C8y C    28.7441  -21.0703
            15  C8y C    24.6817  -19.5820
            16  C8y C    23.1585  -21.1706
            17  C8x C    22.7305  -22.4385
            18  C8y C    29.3565  -19.8385
            19  N5x N    27.3994  -20.8614
            20  C8y C    23.4500  -19.0058
            21  C8x C    25.9135  -18.9230
            22  C8y C    22.5171  -19.9808
            23  C8y C    28.3872  -18.8986
            24  C8y C    27.1800  -19.5296
            25  C1c C    23.4384  -17.6319
            26  C1a C    21.1490  -19.9808
            27  C1a C    28.4456  -17.5245
            28  C1b C    24.6229  -16.9313
            29  C2b C    30.7130  -19.6129
            30  C2a C    31.6278  -20.7240
            31  C1b C    28.6362  -27.1363
            32  C1b C    29.8779  -27.8868
            33  C6a C    29.8414  -29.3299
            34  O6a O    31.0829  -30.0805
            35  O6a O    28.5774  -30.0295
            36  C1b C    23.5561  -27.1613
            37  C1b C    22.3585  -27.7931
            38  C6a C    22.3035  -29.1378
            39  O6a O    21.1059  -29.7625
            40  O6a O    23.4392  -29.8647
            41  C4a C    21.1985  -24.9777
            42  C1a C    30.7912  -24.7200
            43  Z   Fe   25.9309  -22.3794 #2+
            44  O4a O    20.4525  -23.8126
            45  O1a O    22.2316  -16.9504
            46  C1b C    24.6417  -15.5400
            47  C2b C    25.8549  -14.8415
            48  C2c C    25.8566  -13.4415
            49  C1b C    27.0699  -12.7429
            50  C1b C    27.0716  -11.3429
            51  C2b C    28.2848  -10.6444
            52  C2c C    28.2865   -9.2444
            53  C1b C    29.4998   -8.5458
            54  C1b C    29.5015   -7.1458
            55  C2b C    30.7147   -6.4473
            56  C1a C    24.6246  -12.7279
            57  C1a C    27.0681   -8.5390
            58  C2c C    30.7164   -5.0401
            59  C1a C    31.9399   -4.3355
            60  C1a C    29.5150   -4.3445
BOND        65
            1    11  16 1
            2    13  17 2
            3    14  18 1
            4    14  19 2
            5    15  20 2
            6    15  21 1
            7    16  22 2
            8    18  23 2
            9    19  24 1
            10   20  25 1
            11   22  26 1
            12   23  27 1
            13    6   7 1
            14   12  13 1
            15   16  17 1
            16   20  22 1
            17   21  24 2
            18   23  24 1
            19   25  28 1
            20   18  29 1
            21   29  30 2
            22    1   2 2
            23    4  31 1
            24    1   3 1
            25   31  32 1
            26    1   4 1
            27   32  33 1
            28    2   5 1
            29   33  34 2
            30    3   6 1
            31   33  35 1
            32    4   7 2
            33    8  36 1
            34    5   8 1
            35   36  37 1
            36    5   9 2
            37   37  38 1
            38    6  10 2
            39   38  39 1
            40    8  12 2
            41   38  40 2
            42    9  13 1
            43   12  41 1
            44   10  14 1
            45    7  42 1
            46   11  15 1
            47   11  43 1
            48    3  43 1
            49   41  44 2
            50   25  45 1
            51   28  46 1
            52   46  47 1
            53   47  48 2
            54   48  49 1
            55   49  50 1
            56   50  51 1
            57   51  52 2
            58   52  53 1
            59   53  54 1
            60   54  55 1
            61   48  56 1
            62   52  57 1
            63   55  58 2
            64   58  59 1
            65   58  60 1


entry: C15672
name: --- - Heme O
formula: C49H58FeN4O5
kcf:
ATOM        59
            1   C8y C    25.4510  -27.0692
            2   C8x C    24.2076  -27.6116
            3   N4y N    25.5454  -25.7138
            4   C8y C    26.7831  -27.5819
            5   C8y C    22.9280  -27.1008
            6   C8y C    26.8656  -25.3989
            7   C8y C    27.5922  -26.5467
            8   C8y C    21.7211  -27.7064
            9   N5x N    22.7134  -25.7501
            10  C8x C    27.3533  -24.1789
            11  N4y N    22.6189  -22.8224
            12  C8y C    20.7505  -26.8013
            13  C8y C    21.3815  -25.5297
            14  C8y C    26.8539  -22.9602
            15  C8y C    22.7916  -21.4719
            16  C8y C    21.2684  -23.0605
            17  C8x C    20.8404  -24.3284
            18  C8y C    27.4663  -21.7284
            19  N5x N    25.5093  -22.7513
            20  C8y C    21.5599  -20.8957
            21  C8x C    24.0234  -20.8129
            22  C8y C    20.6270  -21.8707
            23  C8y C    26.4970  -20.7885
            24  C8y C    25.2899  -21.4195
            25  C1c C    21.5483  -19.5218
            26  C1a C    19.2589  -21.8707
            27  C1a C    26.5554  -19.4144
            28  C1b C    22.7328  -18.8212
            29  C2b C    28.8228  -21.5028
            30  C2a C    29.7376  -22.6139
            31  C1b C    26.7460  -29.0262
            32  C1b C    27.9877  -29.7766
            33  C6a C    27.9512  -31.2197
            34  O6a O    29.1927  -31.9703
            35  O6a O    26.6872  -31.9193
            36  C1b C    21.6660  -29.0512
            37  C1b C    20.4684  -29.6829
            38  C6a C    20.4134  -31.0276
            39  O6a O    19.2158  -31.6523
            40  O6a O    21.5491  -31.7545
            41  C1a C    19.3084  -26.8676
            42  C1a C    28.9010  -26.6099
            43  Z   Fe   24.0408  -24.2693 #2+
            44  O1a O    20.3415  -18.8403
            45  C1b C    22.7516  -17.4299
            46  C2b C    23.9648  -16.7314
            47  C2c C    23.9665  -15.3314
            48  C1b C    25.1798  -14.6328
            49  C1b C    25.1815  -13.2328
            50  C2b C    26.3946  -12.5343
            51  C2c C    26.3963  -11.1343
            52  C1b C    27.6096  -10.4358
            53  C1b C    27.6113   -9.0358
            54  C2b C    28.8245   -8.3373
            55  C1a C    22.7345  -14.6178
            56  C1a C    25.1780  -10.4290
            57  C2c C    28.8262   -6.9301
            58  C1a C    30.0497   -6.2255
            59  C1a C    27.6248   -6.2345
BOND        64
            1    11  16 1
            2    13  17 2
            3    14  18 1
            4    14  19 2
            5    15  20 2
            6    15  21 1
            7    16  22 2
            8    18  23 2
            9    19  24 1
            10   20  25 1
            11   22  26 1
            12   23  27 1
            13    6   7 1
            14   12  13 1
            15   16  17 1
            16   20  22 1
            17   21  24 2
            18   23  24 1
            19   25  28 1
            20   18  29 1
            21   29  30 2
            22    1   2 2
            23    4  31 1
            24    1   3 1
            25   31  32 1
            26    1   4 1
            27   32  33 1
            28    2   5 1
            29   33  34 2
            30    3   6 1
            31   33  35 1
            32    4   7 2
            33    8  36 1
            34    5   8 1
            35   36  37 1
            36    5   9 2
            37   37  38 1
            38    6  10 2
            39   38  39 1
            40    8  12 2
            41   38  40 2
            42    9  13 1
            43   12  41 1
            44   10  14 1
            45    7  42 1
            46   11  15 1
            47   11  43 1
            48    3  43 1
            49   25  44 1
            50   28  45 1
            51   45  46 1
            52   46  47 2
            53   47  48 1
            54   48  49 1
            55   49  50 1
            56   50  51 2
            57   51  52 1
            58   52  53 1
            59   53  54 1
            60   47  55 1
            61   51  56 1
            62   54  57 2
            63   57  58 1
            64   57  59 1


entry: C15673
formula: C6H10O7
name:
--- 
- 2-Dehydro-L-idonate
- 2-Dehydro-L-idonic acid
- L-Sorbosonate
- L-Sorbosonic acid
- 2-Keto-L-gulonate
- 2-Keto-L-gulonic acid
- L-xylo-Hex-2-ulosonic acid
- L-Ketoidonate
- L-Ketoidonic acid

kcf:
ATOM        13
            1   C6a C    23.1000  -12.3900
            2   C5a C    23.1000  -13.7900
            3   C1c C    23.1000  -15.1900
            4   O5a O    24.5000  -13.7900
            5   C1c C    23.1000  -16.5900
            6   O1a O    21.7000  -15.1900
            7   C1c C    23.1000  -17.9900
            8   O1a O    24.5000  -16.5900
            9   O1a O    21.7000  -17.9900
            10  C1b C    23.1000  -19.3900
            11  O1a O    21.8876  -20.0900
            12  O6a O    24.3124  -11.6900
            13  O6a O    21.8876  -11.6900
BOND        12
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     3   5 1
            5     3   6 1
            6     5   7 1
            7     5   8 1
            8     7   9 1
            9     7  10 1
            10   10  11 1
            11    1  12 2
            12    1  13 1


entry: C15674
name: --- - Myxothiazol A
formula: C25H33N3O3S2
kcf:
ATOM        33
            1   C8y C    34.5800  -27.4400
            2   C8y C    35.9800  -27.4400
            3   S2x S    36.8200  -28.5600
            4   C8x C    38.1500  -28.1400
            5   C8y C    38.1500  -26.7400
            6   N5x N    36.8200  -26.3200
            7   C8x C    33.7400  -26.3200
            8   S2x S    32.4100  -26.7400
            9   C8y C    32.4100  -28.1400
            10  N5x N    33.7400  -28.5600
            11  C1c C    31.2200  -28.8400
            12  C2b C    29.9600  -28.1400
            13  C2b C    28.7700  -28.8400
            14  C2b C    27.5800  -28.1400
            15  C2b C    26.3200  -28.8400
            16  C1c C    25.1300  -28.1400
            17  C1a C    23.9400  -28.8400
            18  C2b C    39.3400  -26.0400
            19  C2b C    40.6000  -26.7400
            20  C1c C    41.7900  -26.0400
            21  C1c C    42.9800  -26.7400
            22  C1a C    31.2200  -30.2400
            23  C1a C    25.1300  -26.7400
            24  O2a O    41.7900  -24.6400
            25  C2c C    44.1700  -26.0400
            26  C2b C    45.3600  -26.7400
            27  C1a C    40.6000  -23.9400
            28  O2a O    44.1700  -24.6400
            29  C1a C    42.9800  -28.1400
            30  C5a C    45.3600  -28.1400
            31  N1a N    46.5500  -28.8400
            32  O5a O    44.1700  -28.8400
            33  C1a C    45.3600  -23.9400
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     2   6 2
            7     1   7 2
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11    1  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 1
            19    5  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 1
            23   11  22 1 #Up
            24   16  23 1
            25   20  24 1 #Down
            26   21  25 1
            27   25  26 2
            28   24  27 1
            29   25  28 1
            30   21  29 1 #Down
            31   26  30 1
            32   30  31 1
            33   30  32 2
            34   28  33 1


entry: C15675
name: --- - Myxothiazol Z
formula: C26H34N2O4S2
kcf:
ATOM        34
            1   C8y C    41.0200  -26.0400
            2   C8y C    42.4200  -26.0400
            3   S2x S    43.2600  -27.1600
            4   C8x C    44.5900  -26.7400
            5   C8y C    44.5900  -25.3400
            6   N5x N    43.2600  -24.9200
            7   C8x C    40.1800  -24.9200
            8   S2x S    38.8500  -25.3400
            9   C8y C    38.8500  -26.7400
            10  N5x N    40.1800  -27.1600
            11  C1c C    37.6600  -27.4400
            12  C2b C    36.4000  -26.7400
            13  C2b C    35.1400  -27.4400
            14  C2b C    33.9500  -26.7400
            15  C2b C    32.6900  -27.4400
            16  C1c C    31.5000  -26.7400
            17  C1a C    30.3100  -27.4400
            18  C2b C    45.7800  -24.6400
            19  C2b C    47.0400  -25.3400
            20  C1c C    48.2300  -24.6400
            21  C1c C    49.4200  -25.3400
            22  C1a C    37.6600  -28.9100
            23  C1a C    31.5000  -25.3400
            24  O2a O    48.2300  -23.2400
            25  C2c C    50.6100  -24.6400
            26  C2b C    51.8000  -25.3400
            27  C1a C    47.0400  -22.5400
            28  O2a O    50.6100  -23.2400
            29  C1a C    49.4200  -26.7400
            30  C7a C    51.8000  -26.7400
            31  O7a O    52.9900  -27.4400
            32  O7a O    50.6100  -27.4400
            33  C1a C    51.8000  -22.5400
            34  C1a C    54.2081  -26.7499
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     2   6 2
            7     1   7 2
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11    1  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 1
            19    5  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 1
            23   11  22 1 #Up
            24   16  23 1
            25   20  24 1 #Down
            26   21  25 1
            27   25  26 2
            28   24  27 1
            29   25  28 1
            30   21  29 1 #Down
            31   26  30 1
            32   30  31 1
            33   30  32 2
            34   28  33 1
            35   31  34 1


entry: C15676
name: --- - HC-toxin
formula: C21H32N4O6
kcf:
ATOM        31
            1   N1y N    44.7300  -24.0100
            2   C5x C    44.7300  -25.4100
            3   O5x O    45.9200  -26.1100
            4   N1x N    47.1800  -25.4100
            5   C5x C    47.1800  -24.0100
            6   C1y C    45.9200  -23.3100
            7   C1y C    43.5400  -26.1100
            8   N1x N    43.5400  -27.5100
            9   C5x C    44.7300  -28.2100
            10  C1y C    45.9200  -27.5100
            11  N1x N    47.1800  -28.2100
            12  C5x C    48.3700  -27.5100
            13  C1y C    48.3700  -26.1100
            14  O5x O    48.3700  -23.3100
            15  C1a C    49.6300  -25.4100
            16  O5x O    49.6300  -28.2100
            17  C1a C    45.9200  -28.9100
            18  O5x O    44.7300  -29.6100
            19  C1b C    42.3500  -25.4100
            20  C1b C    41.1600  -26.1100
            21  C1b C    39.9000  -25.4100
            22  C1b C    38.7100  -26.1100
            23  C1b C    37.5200  -25.4100
            24  C5a C    36.2600  -26.1100
            25  C1y C    35.0700  -25.4100
            26  C1x C    45.6400  -21.9100
            27  C1x C    44.2400  -21.7700
            28  C1x C    43.6800  -23.1000
            29  O5a O    36.2600  -27.5100
            30  O2x O    33.6700  -25.4100
            31  C1x C    34.3700  -24.2200
BOND        33
            1     1   2 1
            2     2   3 2
            3     4   5 1
            4     5   6 1
            5     1   6 1
            6     2   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13    4  13 1
            14    5  14 2
            15   13  15 1 #Up
            16   12  16 2
            17   10  17 1
            18    9  18 2
            19    7  19 1 #Up
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   25  24 1 #Up
            26    6  26 1
            27   26  27 1
            28   27  28 1
            29    1  28 1
            30   24  29 2
            31   25  30 1
            32   30  31 1
            33   31  25 1


entry: C15677
name: --- - Leinamycin
formula: C22H26N2O6S3
kcf:
ATOM        33
            1   C8x C    26.8800  -26.4600
            2   S2x S    28.2800  -26.4600
            3   C8y C    28.7000  -25.1300
            4   N5x N    27.5800  -24.2900
            5   C8y C    26.4600  -25.1300
            6   C2x C    25.1300  -24.7100
            7   C1y C    29.8900  -24.4300
            8   N1x N    31.1500  -25.1300
            9   C5x C    32.3400  -24.4300
            10  O5x O    33.5300  -25.1300
            11  C1a C    29.8900  -23.0300
            12  C1x C    32.3400  -23.0300
            13  C2x C    25.1300  -23.3100
            14  C2x C    26.3200  -22.6100
            15  C2x C    26.3200  -21.2100
            16  C5x C    27.5100  -20.5100
            17  C1y C    28.7000  -21.2100
            18  O5x O    27.5100  -19.1100
            19  C2x C    29.8900  -20.5100
            20  O1a O    28.7000  -22.6100
            21  C2y C    31.0800  -21.2100
            22  C1x C    32.2700  -20.5100
            23  C1a C    31.0800  -22.6100
            24  C1x C    33.4600  -21.2100
            25  C1z C    34.1600  -22.4000
            26  S3x S    36.3300  -23.1000
            27  C5x C    36.3300  -21.7000
            28  C1z C    35.0000  -21.2800
            29  S3x S    35.0000  -23.5200
            30  O3c O    34.5800  -24.8500
            31  O5x O    37.4592  -20.8724
            32  O1a O    35.3623  -19.9277
            33  C1a C    33.7876  -20.5800
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 2
            6     5   6 1
            7     3   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11    7  11 1 #Up
            12    9  12 1
            13    6  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 1
            18   16  18 2
            19   17  19 1
            20   17  20 1 #Up
            21   19  21 2
            22   21  22 1
            23   21  23 1
            24   22  24 1
            25   25  24 1 #Up
            26   25  12 1 #Down
            27   26  27 1
            28   27  28 1
            29   28  25 1
            30   25  29 1
            31   26  29 1
            32   29  30 2
            33   27  31 2
            34   28  32 1 #Up
            35   28  33 1 #Down


entry: C15678
name: --- - Chalcomycin
formula: C35H56O14
kcf:
ATOM        49
            1   C5x C    41.3103  -21.2878
            2   C2x C    41.3103  -22.6883
            3   C1a C    42.5007  -23.3886
            4   C1y C    43.7612  -22.6883
            5   C1x C    43.7612  -21.2878
            6   C1z C    42.5007  -20.5875
            7   C2x C    40.1198  -23.3886
            8   C1y C    40.1198  -24.7891
            9   C2x C    43.7612  -25.4894
            10  C1y C    44.9517  -24.7891
            11  C1y C    44.9517  -23.3886
            12  O7x O    41.3103  -26.8899
            13  C7x C    42.5007  -27.5902
            14  C2x C    43.7612  -26.8899
            15  C1y C    38.8594  -25.4894
            16  C1y C    38.8594  -26.8899
            17  C1y C    40.1198  -27.5902
            18  C1a C    46.1421  -25.4894
            19  C1b C    37.6689  -27.5902
            20  O2x O    38.8594  -24.0889
            21  O5x O    40.1198  -20.5875
            22  O1a O    43.4811  -19.6072
            23  C1a C    41.5204  -19.6072
            24  O2a O    46.1421  -22.6883
            25  O7x O    42.5007  -28.9907
            26  C1a C    40.1198  -28.9907
            27  C1y C    48.2429  -23.8788
            28  C1y C    49.6434  -23.8788
            29  C1x C    50.3437  -22.6883
            30  C1y C    49.6434  -21.4279
            31  O2x O    48.2429  -21.4279
            32  C1y C    47.5426  -22.6883
            33  O1a O    47.5426  -25.0692
            34  O2a O    50.3437  -25.0692
            35  C1a C    51.7442  -25.0692
            36  C1a C    50.3437  -20.2374
            37  O2a O    36.4504  -26.8998
            38  C1y C    35.2685  -27.5952
            39  O2x O    34.0627  -26.9119
            40  C1y C    32.8555  -27.6220
            41  C1y C    32.7968  -29.0225
            42  C1y C    34.0727  -29.7057
            43  C1y C    35.2798  -28.9956
            44  O2a O    36.5024  -29.6884
            45  C1a C    36.5024  -31.0889
            46  O2a O    34.0842  -31.0914
            47  C1a C    32.8871  -31.7959
            48  O1a O    31.6521  -29.7373
            49  C1a C    31.6092  -26.9164
BOND        52
            1     1   2 1
            2     4   3 1 #Up
            3     4   5 1
            4     5   6 1
            5     1   6 1
            6     2   7 2
            7     7   8 1
            8     9  10 1
            9    10  11 1
            10    4  11 1
            11   12  13 1
            12   13  14 1
            13   14   9 2
            14    8  15 1
            15   15  16 1
            16   16  17 1
            17   17  12 1
            18   10  18 1 #Up
            19   16  19 1 #Up
            20   15  20 1 #Down
            21    8  20 1 #Up
            22    1  21 2
            23    6  22 1 #Up
            24    6  23 1 #Down
            25   11  24 1 #Down
            26   13  25 2
            27   17  26 1 #Down
            28   27  28 1
            29   28  29 1
            30   29  30 1
            31   30  31 1
            32   31  32 1
            33   27  32 1
            34   27  33 1 #Up
            35   28  34 1 #Down
            36   34  35 1
            37   30  36 1 #Down
            38   32  24 1 #Down
            39   19  37 1
            40   38  37 1 #Up
            41   38  39 1
            42   39  40 1
            43   40  41 1
            44   41  42 1
            45   42  43 1
            46   38  43 1
            47   43  44 1 #Down
            48   44  45 1
            49   42  46 1 #Down
            50   46  47 1
            51   41  48 1 #Down
            52   40  49 1 #Up


entry: C15679
name: --- - Lankamycin
formula: C42H72O16
kcf:
ATOM        58
            1   C1y C    26.7400  -15.6800
            2   C1y C    26.7400  -14.3500
            3   C1y C    25.5500  -16.3800
            4   O2a O    28.4900  -16.3800
            5   C1x C    25.5500  -13.6500
            6   C1y C    25.5500  -17.7100
            7   C1y C    29.7500  -15.6800
            8   C1z C    25.5500  -12.2500
            9   O2a O    26.3200  -19.1100
            10  C1y C    24.3600  -18.4100
            11  C1y C    30.4500  -16.8700
            12  O2x O    30.3800  -14.4900
            13  C5x C    24.3600  -11.5500
            14  C1y C    27.3000  -20.2300
            15  C7x C    23.1700  -17.7100
            16  C1a C    24.3600  -19.8100
            17  C1y C    31.7800  -16.8700
            18  O1a O    29.7500  -18.0600
            19  C1y C    31.7800  -14.4900
            20  C1y C    23.1700  -12.2500
            21  O5x O    24.3600  -10.2200
            22  C1x C    27.3000  -21.5600
            23  O2x O    28.4900  -19.5300
            24  O7x O    23.1700  -16.3800
            25  O7x O    22.1200  -18.6900
            26  C1x C    32.4800  -15.6800
            27  O2a O    32.4800  -17.9900
            28  C1a C    32.4800  -13.3000
            29  C1y C    23.1700  -13.6500
            30  C1a C    21.9800  -11.5500
            31  C1z C    28.4900  -22.2600
            32  C1y C    29.6800  -20.2300
            33  C1y C    21.9800  -15.6800
            34  C1y C    21.9800  -14.3500
            35  C1y C    29.6800  -21.5600
            36  O2a O    28.4900  -23.5900
            37  C1a C    30.8700  -19.5300
            38  O7a O    30.8700  -22.2600
            39  C1a C    29.6100  -24.5700
            40  C1a C    26.7400  -11.5500
            41  O1a O    25.5500  -10.8500
            42  C1a C    27.9300  -13.6500
            43  C1a C    33.8800  -17.9900
            44  C7a C    32.0600  -21.5600
            45  C1a C    33.3200  -22.2600
            46  O7a O    32.0600  -20.1600
            47  O7a O    21.9800  -12.9500
            48  C7a C    20.7200  -12.2500
            49  C1a C    19.5300  -12.9500
            50  O7a O    20.7200  -10.8500
            51  C1a C    29.6800  -22.9600
            52  C1a C    24.3600  -15.6800
            53  C1a C    20.7900  -13.6500
            54  C1c C    20.7900  -16.3800
            55  C1c C    19.6000  -15.6800
            56  C1a C    18.3400  -16.3800
            57  O1a O    19.6000  -14.2800
            58  C1a C    20.7900  -17.7800
BOND        60
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     7   4 1 #Down
            7     5   8 1
            8     6   9 1 #Down
            9     6  10 1
            10    7  11 1
            11    7  12 1
            12    8  13 1
            13   14   9 1 #Down
            14   10  15 1
            15   10  16 1 #Up
            16   11  17 1
            17   11  18 1 #Up
            18   12  19 1
            19   13  20 1
            20   13  21 2
            21   14  22 1
            22   14  23 1
            23   15  24 1
            24   15  25 2
            25   17  26 1
            26   17  27 1 #Down
            27   19  28 1 #Down
            28   20  29 1
            29   20  30 1 #Up
            30   22  31 1
            31   23  32 1
            32   24  33 1
            33   29  34 1
            34   31  35 1
            35   31  36 1 #Down
            36   32  37 1 #Up
            37   35  38 1 #Up
            38   36  39 1
            39   19  26 1
            40   32  35 1
            41   33  34 1
            42    8  40 1 #Down
            43    8  41 1 #Up
            44    2  42 1 #Down
            45   27  43 1
            46   38  44 1
            47   44  45 1
            48   44  46 2
            49   29  47 1 #Up
            50   47  48 1
            51   48  49 1
            52   48  50 2
            53   31  51 1
            54    3  52 1 #Down
            55   34  53 1 #Down
            56   33  54 1
            57   54  55 1
            58   55  56 1
            59   55  57 1 #Down
            60   54  58 1 #Up


entry: C15680
name: --- - Mycinamicin II
formula: C37H61NO13
kcf:
ATOM        51
            1   C1y C    38.5700  -25.6900
            2   C1z C    38.5700  -27.0900
            3   C1y C    39.7600  -27.7900
            4   O7x O    41.0200  -27.0900
            5   C1y C    39.7600  -24.9900
            6   C2x C    41.0200  -22.8900
            7   C2x C    39.7600  -23.5900
            8   C1y C    43.4000  -22.8900
            9   C1x C    43.4000  -21.4900
            10  C1y C    42.2100  -20.7900
            11  C5x C    41.0200  -21.4900
            12  C2x C    43.4000  -25.6900
            13  C1y C    44.6600  -24.9900
            14  C1y C    44.6600  -23.5900
            15  C7x C    42.2100  -27.7900
            16  C2x C    43.4000  -27.0900
            17  O5x O    39.8300  -20.7900
            18  O2x O    38.5700  -24.2900
            19  C1b C    39.7600  -29.1900
            20  C1a C    38.5700  -29.8900
            21  O7x O    42.2100  -29.1900
            22  C1a C    45.8500  -25.6900
            23  C1a C    42.2100  -23.5900
            24  C1a C    42.2100  -19.3900
            25  C1b C    37.3800  -27.7900
            26  O2a O    36.1900  -27.0900
            27  C1y C    35.0000  -27.7900
            28  C1y C    32.5500  -27.7900
            29  C1y C    32.5500  -29.1900
            30  C1y C    33.7400  -29.8900
            31  C1y C    35.0000  -29.1900
            32  O2x O    33.7400  -27.0900
            33  C1a C    31.3600  -27.0900
            34  O1a O    31.3600  -29.8900
            35  O2a O    33.7400  -31.2900
            36  O2a O    36.2600  -29.8900
            37  C1a C    36.2600  -31.2900
            38  C1a C    32.5500  -31.9900
            39  O1a O    37.3800  -26.3900
            40  O2a O    45.8500  -22.8900
            41  C1y C    47.2500  -22.8900
            42  C1y C    47.9500  -24.0800
            43  C1y C    49.3500  -24.0800
            44  C1x C    50.0500  -22.8900
            45  C1y C    49.3500  -21.6300
            46  O2x O    47.9500  -21.6300
            47  C1a C    50.0600  -20.4234
            48  N1c N    50.0451  -25.2953
            49  O1a O    47.2549  -25.2953
            50  C1a C    51.4497  -25.3011
            51  C1a C    49.3522  -26.4837
BOND        54
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   5 1
            5     6   7 2
            6     5   7 1
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10    6  11 1
            11   12  13 1
            12   13  14 1
            13   14   8 1
            14    4  15 1
            15   15  16 1
            16   12  16 2
            17   11  17 2
            18    1  18 1 #Down
            19    5  18 1 #Up
            20    3  19 1 #Down
            21   19  20 1
            22   15  21 2
            23   13  22 1 #Up
            24    8  23 1 #Up
            25   10  24 1 #Down
            26    2  25 1 #Up
            27   25  26 1
            28   27  26 1 #Up
            29   28  29 1
            30   29  30 1
            31   30  31 1
            32   31  27 1
            33   27  32 1
            34   28  32 1
            35   28  33 1 #Up
            36   29  34 1 #Down
            37   30  35 1 #Down
            38   31  36 1 #Down
            39   36  37 1
            40   35  38 1
            41    2  39 1 #Down
            42   14  40 1 #Down
            43   41  40 1 #Down
            44   42  43 1
            45   43  44 1
            46   44  45 1
            47   45  46 1
            48   46  41 1
            49   42  41 1
            50   45  47 1 #Down
            51   43  48 1 #Down
            52   42  49 1 #Up
            53   48  50 1
            54   48  51 1


entry: C15681
name: --- - Mycinamicin III
formula: C36H59NO11
kcf:
ATOM        48
            1   C2x C    17.6400  -15.1900
            2   C1y C    17.6400  -16.5900
            3   C1y C    18.8300  -17.2900
            4   O7x O    20.0900  -16.5900
            5   C2x C    18.8300  -14.4900
            6   C2x C    20.0900  -12.3900
            7   C2x C    18.8300  -13.0900
            8   C1y C    22.4700  -12.3900
            9   C1x C    22.4700  -10.9900
            10  C1y C    21.2800  -10.2900
            11  C5x C    20.0900  -10.9900
            12  C2x C    22.4700  -15.1900
            13  C1y C    23.7300  -14.4900
            14  C1y C    23.7300  -13.0900
            15  C7x C    21.2800  -17.2900
            16  C2x C    22.4700  -16.5900
            17  O5x O    18.9000  -10.2900
            18  C1b C    18.8300  -18.7600
            19  C1a C    17.6400  -19.4600
            20  O7x O    21.2800  -18.7600
            21  C1a C    24.9200  -15.1900
            22  C1a C    21.2800  -13.0900
            23  C1a C    21.2800   -8.8900
            24  C1b C    16.4500  -17.2900
            25  O2a O    15.2600  -16.5900
            26  C1y C    14.0700  -17.2900
            27  C1y C    11.6200  -17.2900
            28  C1y C    11.6200  -18.7600
            29  C1y C    12.8100  -19.4600
            30  C1y C    14.0700  -18.7600
            31  O2x O    12.8100  -16.5900
            32  C1a C    10.4300  -16.5900
            33  O1a O    10.4300  -19.4600
            34  O1a O    12.8100  -20.8600
            35  O2a O    15.3300  -19.4600
            36  C1a C    15.3300  -20.8600
            37  O2a O    24.9200  -12.3900
            38  C1y C    26.3200  -12.3900
            39  C1y C    27.0200  -13.5800
            40  C1y C    28.4200  -13.5800
            41  C1x C    29.1200  -12.3900
            42  C1y C    28.4200  -11.1300
            43  O2x O    27.0200  -11.1300
            44  C1a C    29.1200   -9.9400
            45  N1c N    29.1200  -14.8400
            46  O1a O    26.3200  -14.8400
            47  C1a C    30.5200  -14.8400
            48  C1a C    28.4200  -16.0300
BOND        50
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   5 2
            5     6   7 2
            6     5   7 1
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10    6  11 1
            11   12  13 1
            12   13  14 1
            13   14   8 1
            14    4  15 1
            15   15  16 1
            16   12  16 2
            17   11  17 2
            18    3  18 1 #Down
            19   18  19 1
            20   15  20 2
            21   13  21 1 #Up
            22    8  22 1 #Up
            23   10  23 1 #Down
            24    2  24 1 #Up
            25   24  25 1
            26   26  25 1 #Up
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  26 1
            31   26  31 1
            32   27  31 1
            33   27  32 1 #Up
            34   28  33 1 #Down
            35   29  34 1 #Down
            36   30  35 1 #Down
            37   35  36 1
            38   14  37 1 #Down
            39   38  37 1 #Down
            40   39  40 1
            41   40  41 1
            42   41  42 1
            43   42  43 1
            44   43  38 1
            45   39  38 1
            46   42  44 1 #Down
            47   40  45 1 #Down
            48   39  46 1 #Up
            49   45  47 1
            50   45  48 1


entry: C15682
name: --- - Mycinamicin VI
formula: C35H57NO11
kcf:
ATOM        47
            1   C2x C    26.6000  -25.9700
            2   C1y C    26.6000  -27.3700
            3   C1y C    27.7900  -28.0700
            4   O7x O    29.0500  -27.3700
            5   C2x C    27.7900  -25.2700
            6   C2x C    29.0500  -23.1700
            7   C2x C    27.7900  -23.8700
            8   C1y C    31.4300  -23.1700
            9   C1x C    31.4300  -21.7700
            10  C1y C    30.2400  -21.0700
            11  C5x C    29.0500  -21.7700
            12  C2x C    31.4300  -25.9700
            13  C1y C    32.6900  -25.2700
            14  C1y C    32.6900  -23.8700
            15  C7x C    30.2400  -28.0700
            16  C2x C    31.4300  -27.3700
            17  O5x O    27.8600  -21.0700
            18  C1b C    27.7900  -29.5400
            19  C1a C    26.6000  -30.2400
            20  O7x O    30.2400  -29.5400
            21  C1a C    33.8100  -25.9700
            22  C1a C    30.2400  -23.8700
            23  C1a C    30.2400  -19.6700
            24  C1b C    25.4100  -28.0700
            25  O2a O    24.2200  -27.3700
            26  C1y C    23.0300  -28.0700
            27  C1y C    20.5800  -28.0700
            28  C1y C    20.5800  -29.5400
            29  C1y C    21.7700  -30.2400
            30  C1y C    23.0300  -29.5400
            31  O2x O    21.7700  -27.3700
            32  C1a C    19.3900  -27.3700
            33  O1a O    19.3900  -30.2400
            34  O1a O    21.7700  -31.6400
            35  O1a O    24.2900  -30.2400
            36  O2a O    33.8100  -23.1700
            37  C1y C    35.2100  -23.1700
            38  C1y C    35.9100  -24.3600
            39  C1y C    37.3100  -24.3600
            40  C1x C    38.0100  -23.1700
            41  C1y C    37.3100  -21.9100
            42  O2x O    35.9100  -21.9100
            43  C1a C    38.0100  -20.7200
            44  N1c N    38.0100  -25.6200
            45  O1a O    35.2100  -25.6200
            46  C1a C    39.4100  -25.6200
            47  C1a C    37.3100  -26.8100
BOND        49
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   5 2
            5     6   7 2
            6     5   7 1
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10    6  11 1
            11   12  13 1
            12   13  14 1
            13   14   8 1
            14    4  15 1
            15   15  16 1
            16   12  16 2
            17   11  17 2
            18    3  18 1 #Down
            19   18  19 1
            20   15  20 2
            21   13  21 1 #Up
            22    8  22 1 #Up
            23   10  23 1 #Down
            24    2  24 1 #Up
            25   24  25 1
            26   26  25 1 #Up
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  26 1
            31   26  31 1
            32   27  31 1
            33   27  32 1 #Up
            34   28  33 1 #Down
            35   29  34 1 #Down
            36   30  35 1 #Down
            37   14  36 1 #Down
            38   37  36 1 #Down
            39   38  39 1
            40   39  40 1
            41   40  41 1
            42   41  42 1
            43   42  37 1
            44   38  37 1
            45   41  43 1 #Down
            46   39  44 1 #Down
            47   38  45 1 #Up
            48   44  46 1
            49   44  47 1


entry: C15683
name: --- - Mycinamicin VII
formula: C29H47NO7
kcf:
ATOM        37
            1   C2x C    21.0000  -21.4900
            2   C1y C    21.0000  -22.8900
            3   C1y C    22.1900  -23.5900
            4   O7x O    23.4500  -22.8900
            5   C2x C    22.1900  -20.7900
            6   C2x C    23.4500  -18.6900
            7   C2x C    22.1900  -19.3900
            8   C1y C    25.8300  -18.6900
            9   C1x C    25.8300  -17.2900
            10  C1y C    24.6400  -16.5900
            11  C5x C    23.4500  -17.2900
            12  C2x C    25.8300  -21.4900
            13  C1y C    27.0900  -20.7900
            14  C1y C    27.0900  -19.3900
            15  C7x C    24.6400  -23.5900
            16  C2x C    25.8300  -22.8900
            17  O5x O    22.2600  -16.5900
            18  C1b C    22.1900  -25.0600
            19  C1a C    21.0000  -25.7600
            20  O7x O    24.6400  -25.0600
            21  C1a C    28.2100  -21.4900
            22  C1a C    24.6400  -19.3900
            23  C1a C    24.6400  -15.1900
            24  C1b C    19.8100  -23.5900
            25  O1a O    18.6200  -22.8900
            26  O2a O    28.2100  -18.6900
            27  C1y C    29.6100  -18.6900
            28  C1y C    30.3100  -19.8800
            29  C1y C    31.7100  -19.8800
            30  C1x C    32.4100  -18.6900
            31  C1y C    31.7100  -17.4300
            32  O2x O    30.3100  -17.4300
            33  C1a C    32.4100  -16.2400
            34  N1c N    32.4100  -21.1400
            35  O1a O    29.6100  -21.1400
            36  C1a C    33.7400  -21.1400
            37  C1a C    31.7100  -22.3300
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   5 2
            5     6   7 2
            6     5   7 1
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10    6  11 1
            11   12  13 1
            12   13  14 1
            13   14   8 1
            14    4  15 1
            15   15  16 1
            16   12  16 2
            17   11  17 2
            18    3  18 1 #Down
            19   18  19 1
            20   15  20 2
            21   13  21 1 #Up
            22    8  22 1 #Up
            23   10  23 1 #Down
            24    2  24 1 #Up
            25   24  25 1
            26   14  26 1 #Down
            27   27  26 1 #Down
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  27 1
            33   28  27 1
            34   31  33 1 #Down
            35   29  34 1 #Down
            36   28  35 1 #Up
            37   34  36 1
            38   34  37 1


entry: C15684
name: --- - Mycinamicin VIII
formula: C29H47NO6
kcf:
ATOM        36
            1   C2x C    19.2500  -26.3200
            2   C1y C    19.2500  -27.7200
            3   C1y C    20.4400  -28.4200
            4   O7x O    21.7000  -27.7200
            5   C2x C    20.4400  -25.6200
            6   C2x C    21.7000  -23.5200
            7   C2x C    20.4400  -24.2200
            8   C1y C    24.0800  -23.5200
            9   C1x C    24.0800  -22.1200
            10  C1y C    22.8900  -21.4200
            11  C5x C    21.7000  -22.1200
            12  C2x C    24.0800  -26.3200
            13  C1y C    25.3400  -25.6200
            14  C1y C    25.3400  -24.2200
            15  C7x C    22.8900  -28.4200
            16  C2x C    24.0800  -27.7200
            17  O5x O    20.5100  -21.4200
            18  C1b C    20.4400  -29.8900
            19  C1a C    19.2500  -30.5900
            20  O7x O    22.8900  -29.8900
            21  C1a C    26.4600  -26.3200
            22  C1a C    22.8900  -24.2200
            23  C1a C    22.8900  -20.0200
            24  C1a C    18.0600  -28.4200
            25  O2a O    26.4600  -23.5200
            26  C1y C    27.8600  -23.5200
            27  C1y C    28.5600  -24.7100
            28  C1y C    29.9600  -24.7100
            29  C1x C    30.6600  -23.5200
            30  C1y C    29.9600  -22.2600
            31  O2x O    28.5600  -22.2600
            32  C1a C    30.6600  -21.0700
            33  N1c N    30.6600  -25.9700
            34  O1a O    27.8600  -25.9700
            35  C1a C    31.9900  -25.9700
            36  C1a C    29.9600  -27.1600
BOND        37
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   5 2
            5     6   7 2
            6     5   7 1
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10    6  11 1
            11   12  13 1
            12   13  14 1
            13   14   8 1
            14    4  15 1
            15   15  16 1
            16   12  16 2
            17   11  17 2
            18    3  18 1 #Down
            19   18  19 1
            20   15  20 2
            21   13  21 1 #Up
            22    8  22 1 #Up
            23   10  23 1 #Down
            24    2  24 1 #Up
            25   14  25 1 #Down
            26   26  25 1 #Down
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  26 1
            32   27  26 1
            33   30  32 1 #Down
            34   28  33 1 #Down
            35   27  34 1 #Up
            36   33  35 1
            37   33  36 1


entry: C15685
name: --- - Protomycinolide IV
formula: C21H32O4
kcf:
ATOM        25
            1   C2x C    16.1700  -19.1100
            2   C1y C    16.1700  -20.5100
            3   C1y C    17.3600  -21.2100
            4   O7x O    18.6200  -20.5100
            5   C2x C    17.3600  -18.4100
            6   C2x C    18.6200  -16.3100
            7   C2x C    17.3600  -17.0100
            8   C1y C    21.0000  -16.3100
            9   C1x C    21.0000  -14.9100
            10  C1y C    19.8100  -14.2100
            11  C5x C    18.6200  -14.9100
            12  C2x C    21.0000  -19.1100
            13  C1y C    22.2600  -18.4100
            14  C1y C    22.2600  -17.0100
            15  C7x C    19.8100  -21.2100
            16  C2x C    21.0000  -20.5100
            17  O5x O    17.4300  -14.2100
            18  C1b C    17.3600  -22.6800
            19  C1a C    16.1700  -23.3800
            20  O7x O    19.8100  -22.6800
            21  C1a C    23.3800  -19.1100
            22  C1a C    19.8100  -17.0100
            23  C1a C    19.8100  -12.8100
            24  C1a C    14.9800  -21.2100
            25  O1a O    23.3800  -16.3100
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   5 2
            5     6   7 2
            6     5   7 1
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10    6  11 1
            11   12  13 1
            12   13  14 1
            13   14   8 1
            14    4  15 1
            15   15  16 1
            16   12  16 2
            17   11  17 2
            18    3  18 1 #Down
            19   18  19 1
            20   15  20 2
            21   13  21 1 #Up
            22    8  22 1 #Up
            23   10  23 1 #Down
            24    2  24 1 #Up
            25   14  25 1 #Down


entry: C15686
name: --- - Arthrofactin
formula: C64H111N11O20
kcf:
ATOM        95
            1   N1x N    21.3500  -16.3800
            2   C1y C    22.5400  -15.6800
            3   C5x C    23.8000  -16.3800
            4   N1x N    24.9900  -15.6800
            5   C1y C    26.1800  -16.3800
            6   C5x C    27.4400  -15.6800
            7   N1x N    28.6300  -16.3800
            8   C1y C    29.8200  -15.6800
            9   C5x C    31.0800  -16.3800
            10  N1x N    32.2700  -15.6800
            11  C1y C    33.4600  -16.3800
            12  C5x C    21.3500  -17.7800
            13  C1y C    20.1600  -18.4800
            14  O5x O    22.5400  -18.4800
            15  N1x N    20.1600  -19.8800
            16  C5x C    18.9700  -20.5800
            17  O5x O    18.9700  -21.9800
            18  C1x C    17.7800  -19.8800
            19  C1y C    16.5900  -20.5800
            20  C1b C    15.4000  -19.8800
            21  O7x O    16.5900  -21.9800
            22  C7x C    16.5900  -23.3800
            23  O7x O    15.4000  -24.0800
            24  C1y C    17.7800  -24.0800
            25  N1x N    19.0400  -23.3800
            26  C5x C    20.2300  -24.0800
            27  C1y C    21.4200  -23.3800
            28  N1x N    22.6800  -24.0800
            29  C5x C    23.8700  -23.3800
            30  C1y C    25.0600  -24.0800
            31  N1x N    26.3200  -23.3800
            32  C5x C    27.5100  -24.0800
            33  C1y C    28.7000  -23.3800
            34  N1x N    29.9600  -24.0800
            35  C5x C    31.1500  -23.3800
            36  C1b C    17.7800  -25.4800
            37  C6a C    16.5900  -26.1800
            38  O6a O    15.3300  -25.4800
            39  O6a O    16.5900  -27.5800
            40  O5x O    20.2300  -25.4800
            41  C1c C    21.4200  -21.9800
            42  C1b C    22.6100  -21.2800
            43  C1a C    22.6100  -19.8800
            44  O5x O    23.8700  -21.9800
            45  C1c C    25.0600  -25.4800
            46  C1b C    23.8700  -26.1800
            47  C1a C    26.2500  -26.1800
            48  C1a C    23.8700  -27.5800
            49  O5x O    27.5100  -25.4800
            50  C1b C    28.7000  -21.9800
            51  O1a O    27.5100  -21.2800
            52  O5x O    31.1500  -21.9800
            53  C1b C    18.9700  -17.7800
            54  C1c C    18.9700  -16.3800
            55  C1a C    20.1600  -15.6800
            56  C1a C    17.7800  -15.6800
            57  C1b C    22.5400  -14.2800
            58  O5x O    23.8000  -17.7800
            59  C1c C    26.1800  -17.7800
            60  C1a C    24.9900  -18.4800
            61  O1a O    27.3700  -18.4800
            62  O5x O    27.4400  -14.2800
            63  C1b C    29.8200  -14.2800
            64  C1c C    31.0100  -13.5800
            65  C1a C    31.0100  -12.1800
            66  C1a C    32.2000  -14.2800
            67  O5x O    31.0800  -17.7800
            68  C1b C    14.2100  -20.5800
            69  C1b C    12.9500  -19.8800
            70  C1b C    11.7600  -20.5800
            71  C1b C    10.5700  -19.8800
            72  C1b C     9.3100  -20.5800
            73  C1a C     8.1200  -19.8800
            74  C1y C    32.6900  -23.7300
            75  N1x N    33.8800  -22.4000
            76  C5x C    33.4600  -17.7800
            77  O5x O    32.2700  -18.4800
            78  N1x N    34.6500  -18.4800
            79  C1y C    34.6500  -19.8800
            80  C5x C    33.4600  -20.5800
            81  O5x O    32.2700  -19.8800
            82  C1b C    33.0400  -25.0600
            83  C1c C    34.3700  -25.4100
            84  C1a C    35.3500  -24.4300
            85  C1a C    34.7200  -26.7400
            86  C1b C    35.8653  -20.5751
            87  O1a O    37.0537  -19.8823
            88  C1b C    34.6753  -15.6849
            89  C1c C    35.8637  -16.3777
            90  C1a C    37.0601  -15.6935
            91  C1a C    35.8580  -17.7799
            92  C6a C    23.7553  -13.5849
            93  O6a O    23.7553  -12.1849
            94  O6a O    24.9451  -14.2753
            95  C1a C    21.0577  -20.6277
BOND        95
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11    1  12 1
            12   12  13 1
            13   12  14 2
            14   13  15 1
            15   15  16 1
            16   16  17 2
            17   16  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 1
            21   21  22 1
            22   22  23 2
            23   22  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   24  36 1 #Up
            36   36  37 1
            37   37  38 1
            38   37  39 2
            39   26  40 2
            40   27  41 1
            41   41  42 1
            42   42  43 1
            43   29  44 2
            44   30  45 1
            45   45  46 1
            46   45  47 1 #Up
            47   46  48 1
            48   32  49 2
            49   33  50 1 #Up
            50   50  51 1
            51   35  52 2
            52   13  53 1 #Down
            53   53  54 1
            54   54  55 1
            55   54  56 1
            56    2  57 1 #Down
            57    3  58 2
            58    5  59 1
            59   59  60 1
            60   59  61 1 #Up
            61    6  62 2
            62    8  63 1 #Down
            63   63  64 1
            64   64  65 1
            65   64  66 1
            66    9  67 2
            67   20  68 1
            68   68  69 1
            69   69  70 1
            70   70  71 1
            71   71  72 1
            72   72  73 1
            73   35  74 1
            74   74  75 1
            75   11  76 1
            76   76  77 2
            77   76  78 1
            78   78  79 1
            79   79  80 1
            80   80  81 2
            81   80  75 1
            82   74  82 1 #Up
            83   82  83 1
            84   83  84 1
            85   83  85 1
            86   79  86 1 #Down
            87   86  87 1
            88   11  88 1 #Down
            89   88  89 1
            90   89  90 1
            91   89  91 1
            92   57  92 1
            93   92  93 1
            94   92  94 2
            95   41  95 1 #Up


entry: C15687
name: --- - Borrelidin
formula: C28H43NO6
kcf:
ATOM        35
            1   C1x C    18.6200  -21.7000
            2   C1y C    19.8100  -21.0000
            3   C1x C    21.0700  -21.7000
            4   C1y C    22.2600  -21.0000
            5   C1x C    23.4500  -21.7000
            6   C1y C    24.7100  -21.0000
            7   C1y C    25.9000  -21.7000
            8   C1x C    25.9000  -23.1000
            9   C7x C    27.0900  -23.8000
            10  O7x O    28.2800  -23.1000
            11  O7x O    27.0900  -25.2000
            12  C1y C    25.9000  -25.9000
            13  C1x C    24.7100  -25.2000
            14  C2x C    23.4500  -25.9000
            15  C2x C    22.2600  -25.2000
            16  C2x C    21.0700  -25.9000
            17  C2y C    19.8100  -25.2000
            18  C3b C    18.6200  -25.9000
            19  C1y C    18.6200  -23.1000
            20  C1a C    17.4300  -23.8000
            21  C1y C    19.8100  -23.8000
            22  N3a N    17.4300  -26.6000
            23  O1a O    21.0000  -23.1000
            24  C1a C    19.8100  -19.6000
            25  C1a C    22.2600  -19.6000
            26  C1a C    24.7100  -19.6000
            27  O1a O    27.0900  -21.0000
            28  C1y C    25.9000  -27.3000
            29  C1x C    24.7800  -28.1400
            30  C1x C    25.2000  -29.4000
            31  C1x C    26.6000  -29.4000
            32  C1y C    27.0200  -28.1400
            33  C6a C    28.3500  -27.6500
            34  O6a O    29.4000  -28.6300
            35  O6a O    28.6300  -26.2500
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 2
            10    9  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18    1  19 1
            19   19  20 1 #Up
            20   19  21 1
            21   21  17 1
            22   18  22 3
            23   21  23 1 #Up
            24    2  24 1 #Down
            25    4  25 1 #Down
            26    6  26 1 #Down
            27    7  27 1 #Up
            28   28  12 1
            29   28  29 1
            30   29  30 1
            31   30  31 1
            32   31  32 1
            33   28  32 1
            34   32  33 1 #Down
            35   33  34 1
            36   33  35 2


entry: C15688
name: --- - Vicenistatin
formula: C30H48N2O4
kcf:
ATOM        36
            1   C1y C    32.5500  -25.9000
            2   C1x C    32.5500  -24.5000
            3   C2x C    31.3600  -23.8000
            4   C2x C    30.1000  -25.9000
            5   C1y C    31.3600  -26.6000
            6   C1a C    28.9100  -23.8000
            7   C2x C    27.7200  -25.9000
            8   C2x C    28.9100  -26.6000
            9   O5x O    25.2700  -24.5000
            10  C5x C    25.2700  -25.9000
            11  C2x C    26.4600  -26.6000
            12  C1x C    24.0800  -23.8000
            13  C1y C    22.8200  -24.5000
            14  C1x C    22.8200  -25.9000
            15  N1x N    24.0800  -26.6000
            16  C2x C    26.4600  -22.4000
            17  C2x C    25.2700  -21.7000
            18  C1x C    24.0800  -22.4000
            19  C2y C    28.9100  -22.4000
            20  C2x C    27.7200  -21.7000
            21  C2y C    31.3600  -22.4000
            22  C1x C    30.1000  -21.7000
            23  C1a C    31.3600  -28.0000
            24  C1a C    32.5500  -21.7000
            25  C1a C    21.6300  -23.8000
            26  O2a O    33.7400  -26.6000
            27  O2x O    34.9300  -24.5000
            28  C1y C    34.9300  -25.9000
            29  C1x C    36.1200  -26.6000
            30  C1y C    37.3800  -25.9000
            31  C1y C    37.3800  -24.5000
            32  C1y C    36.1200  -23.8000
            33  C1a C    36.1200  -22.4000
            34  N1b N    38.5700  -23.8000
            35  C1a C    39.7600  -24.5000
            36  O1a O    38.5700  -26.6000
BOND        37
            1     1   2 1
            2     2   3 1
            3     4   5 1
            4     1   5 1
            5     7   8 1
            6     4   8 2
            7     9  10 2
            8    10  11 1
            9     7  11 2
            10   12  13 1
            11   13  14 1
            12   14  15 1
            13   10  15 1
            14   16  17 2
            15   17  18 1
            16   18  12 1
            17    6  19 1
            18   19  20 2
            19   16  20 1
            20    3  21 2
            21   21  22 1
            22   19  22 1
            23    5  23 1 #Up
            24   21  24 1
            25   13  25 1 #Up
            26    1  26 1 #Down
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   27  32 1
            33   28  26 1 #Down
            34   32  33 1 #Down
            35   31  34 1 #Up
            36   34  35 1
            37   30  36 1 #Up


entry: C15689
name: --- - Aureothin
formula: C22H23NO6
kcf:
ATOM        29
            1   C8x C    15.1200  -16.5200
            2   C8y C    15.1200  -17.9200
            3   C8x C    16.3324  -18.6200
            4   C8x C    17.5449  -17.9200
            5   C8y C    17.5449  -16.5200
            6   C8x C    16.3324  -15.8200
            7   N2b N    13.9076  -18.6200 #+
            8   O0  O    12.7121  -17.9296 #-
            9   O3a O    13.9075  -20.0198
            10  C2b C    18.7824  -15.8200
            11  C2c C    19.9949  -16.5200
            12  C2b C    21.2073  -15.8200
            13  C2y C    22.4197  -16.5200
            14  C1a C    19.9949  -17.9198
            15  C1x C    22.5658  -17.9101
            16  O2x O    23.9331  -18.2008
            17  C1y C    24.6320  -16.9903
            18  C1x C    23.6967  -15.9515
            19  C8y C    26.0300  -16.8433
            20  O2x O    26.8692  -17.9980
            21  C8y C    28.2615  -17.8515
            22  C8y C    28.8308  -16.5724
            23  C8y C    27.9916  -15.4177
            24  C8y C    26.5993  -15.5642
            25  C1a C    25.7648  -14.4164
            26  C1a C    30.2302  -16.4250
            27  O5x O    28.5688  -14.1208
            28  O2a O    29.0902  -18.9918
            29  C1a C    30.5142  -18.8424
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     7   9 2
            10    5  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   11  14 1
            15   13  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   13  18 1
            20   17  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 1
            26   19  24 2
            27   24  25 1
            28   22  26 1
            29   23  27 2
            30   21  28 1
            31   28  29 1


entry: C15690
name: --- - Salinomycin
formula: C42H70O11
kcf:
ATOM        53
            1   C1z C    29.2600  -23.3800
            2   C1x C    31.0800  -22.0500
            3   C1x C    29.6800  -22.0500
            4   O2x O    30.3800  -24.2200
            5   C1z C    31.5000  -23.3800
            6   C1y C    32.9000  -23.3800
            7   O2x O    33.6000  -24.5700
            8   C1y C    35.0000  -24.5700
            9   C1z C    35.7000  -23.3800
            10  C1x C    35.0000  -22.1900
            11  C1x C    33.6000  -22.1900
            12  C1z C    26.8100  -23.3800
            13  C2x C    26.8100  -24.7800
            14  C2x C    28.0000  -25.4800
            15  C1y C    29.2600  -24.7800
            16  O2x O    28.0000  -22.6800
            17  C1y C    24.3600  -21.9800
            18  C1y C    24.3600  -23.3800
            19  O2x O    25.5500  -24.0800
            20  C1y C    26.8100  -21.9800
            21  C1x C    25.5500  -21.2800
            22  C1c C    23.1700  -24.0800
            23  C5a C    21.9100  -23.3800
            24  C1c C    20.7200  -24.0800
            25  C1c C    19.5300  -23.3800
            26  C1c C    18.2700  -24.0800
            27  C1y C    17.0800  -23.3800
            28  C1b C    23.1700  -25.4800
            29  C1a C    24.3600  -26.1800
            30  O5a O    21.9100  -21.9800
            31  C1a C    20.7200  -25.4800
            32  O1a O    19.5300  -21.9800
            33  C1a C    18.2700  -25.4800
            34  C1y C    17.0800  -21.9800
            35  C1x C    15.8900  -21.2800
            36  C1x C    14.6300  -21.9800
            37  C1y C    14.6300  -23.3800
            38  O2x O    15.8900  -24.0800
            39  C1c C    13.4400  -24.0800
            40  C6a C    12.2500  -23.3800
            41  C1b C    13.4400  -25.4800
            42  C1a C    14.6300  -26.1800
            43  O6a O    11.0600  -24.0800
            44  O6a O    12.2500  -21.9800
            45  C1b C    37.1000  -23.3800
            46  C1a C    37.8000  -24.5700
            47  O1a O    36.4000  -22.1900
            48  C1a C    28.0000  -21.2800
            49  C1a C    23.1700  -21.2800
            50  C1a C    18.2700  -21.2800
            51  O1a O    30.4500  -25.4800
            52  C1a C    31.5000  -24.7800
            53  C1a C    35.7000  -25.7600
BOND        57
            1     2   3 1
            2     1   3 1 #Up
            3     1   4 1
            4     4   5 1
            5     2   5 1
            6     5   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    6  11 1
            13   12  13 1 #Up
            14   13  14 2
            15   14  15 1
            16   15   1 1
            17    1  16 1
            18   12  16 1
            19   17  18 1
            20   18  19 1
            21   19  12 1
            22   12  20 1
            23   20  21 1
            24   17  21 1
            25   18  22 1
            26   22  23 1
            27   23  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   22  28 1 #Up
            32   28  29 1
            33   23  30 2
            34   24  31 1 #Up
            35   25  32 1 #Down
            36   26  33 1 #Down
            37   27  34 1
            38   34  35 1
            39   35  36 1
            40   36  37 1
            41   37  38 1
            42   27  38 1
            43   37  39 1
            44   39  40 1
            45   39  41 1 #Up
            46   41  42 1
            47   40  43 1
            48   40  44 2
            49    9  45 1 #Down
            50   45  46 1
            51    9  47 1 #Up
            52   20  48 1 #Up
            53   17  49 1 #Up
            54   34  50 1 #Down
            55   15  51 1 #Down
            56    5  52 1 #Down
            57    8  53 1 #Down


entry: C15691
name: --- - Anabaenopeptilide 90A
formula: C46H64N8O14
kcf:
ATOM        68
            1   O5x O    24.5000  -14.7700
            2   O5x O    25.9000  -14.7700
            3   C5x C    26.6000  -13.5800
            4   C1y C    25.9000  -12.3200
            5   N1x N    24.5000  -12.3200
            6   C5x C    23.8000  -13.5800
            7   O5x O    26.6000  -15.9600
            8   C5x C    28.0000  -15.9600
            9   C1y C    28.7000  -14.7700
            10  N1y N    28.0000  -13.5800
            11  O5x O    25.9000  -17.2200
            12  C5x C    26.6000  -18.4100
            13  C1y C    28.0000  -18.4100
            14  N1y N    28.7000  -17.2200
            15  O7x O    24.5000  -17.2200
            16  C7x C    23.8000  -18.4100
            17  C1y C    24.5000  -19.6000
            18  N1x N    25.9000  -19.6000
            19  C1y C    21.7000  -17.4300
            20  O7x O    22.4000  -18.4100
            21  C1y C    22.4000  -13.5800
            22  N1x N    21.7000  -14.7700
            23  C5x C    20.3700  -15.1900
            24  C1y C    20.3700  -17.0100
            25  C1a C    22.4000  -16.0300
            26  C1x C    26.6000  -11.1300
            27  C1x C    28.0000  -11.1300
            28  C1y C    28.7000  -12.3200
            29  C1b C    21.7000  -12.3900
            30  C1b C    20.3000  -12.3900
            31  C8y C    19.6000  -11.1300
            32  C8x C    20.3000   -9.9400
            33  C8x C    19.6000   -8.6800
            34  C8y C    18.2000   -8.6800
            35  C8x C    17.5000   -9.9400
            36  C8x C    18.2000  -11.1300
            37  O1a O    17.5000   -7.4900
            38  O1a O    30.1000  -12.3200
            39  C1c C    30.1000  -14.7700
            40  O1a O    30.8000  -15.9600
            41  C1a C    30.8000  -13.5800
            42  C1a C    30.1000  -17.2200
            43  C1b C    28.7000  -19.6000
            44  C8y C    30.1000  -19.6000
            45  C8x C    30.8000  -20.8600
            46  C8x C    32.2000  -20.8600
            47  C8y C    32.9000  -19.6000
            48  C8x C    32.2000  -18.4100
            49  C8x C    30.8000  -18.4100
            50  O2a O    34.3000  -19.6000
            51  C1a C    35.0000  -20.7900
            52  C1c C    23.8000  -20.7900
            53  C1b C    22.4000  -20.7900
            54  C1a C    21.7000  -21.9800
            55  C1a C    24.5000  -21.9800
            56  N1b N    19.1800  -17.7100
            57  C5a C    17.9200  -17.0100
            58  C1c C    16.7300  -17.7100
            59  O5a O    17.9200  -15.6100
            60  O5x O    19.2500  -14.3500
            61  C1b C    15.5400  -17.0100
            62  C1b C    14.2800  -17.7100
            63  C5a C    13.0900  -17.0100
            64  N1a N    11.9000  -17.7100
            65  O5a O    13.0900  -15.6100
            66  N1b N    16.7300  -19.1100
            67  C4a C    15.5176  -19.8100
            68  O4a O    14.3221  -19.1196
BOND        71
            1     2   3 2
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     1   6 2
            6     7   8 2
            7     8   9 1
            8    10   9 1
            9     3  10 1
            10   11  12 2
            11   12  13 1
            12   13  14 1
            13    8  14 1
            14   15  16 2
            15   16  17 1
            16   17  18 1
            17   12  18 1
            18   19  20 1
            19   16  20 1
            20    6  21 1
            21   21  22 1
            22   23  22 1
            23   24  19 1
            24   23  24 1
            25   19  25 1
            26    4  26 1
            27   26  27 1
            28   27  28 1
            29   28  10 1
            30   21  29 1
            31   29  30 1
            32   30  31 1
            33   31  32 2
            34   32  33 1
            35   33  34 2
            36   34  35 1
            37   35  36 2
            38   31  36 1
            39   34  37 1
            40   28  38 1
            41    9  39 1
            42   39  40 1
            43   39  41 1
            44   14  42 1
            45   13  43 1
            46   43  44 1
            47   44  45 2
            48   45  46 1
            49   46  47 2
            50   47  48 1
            51   48  49 2
            52   44  49 1
            53   47  50 1
            54   50  51 1
            55   17  52 1
            56   52  53 1
            57   53  54 1
            58   52  55 1
            59   24  56 1
            60   56  57 1
            61   57  58 1
            62   57  59 2
            63   23  60 2
            64   58  61 1
            65   61  62 1
            66   62  63 1
            67   63  64 1
            68   63  65 2
            69   58  66 1
            70   66  67 1
            71   67  68 2


entry: C15692
name: --- - Anabaenopeptilide 90B
formula: C45H61ClN8O14
kcf:
ATOM        68
            1   O5x O    34.4400  -21.4900
            2   O5x O    35.8400  -21.4900
            3   C5x C    36.5400  -20.3000
            4   C1y C    35.8400  -19.0400
            5   N1x N    34.4400  -19.0400
            6   C5x C    33.7400  -20.3000
            7   O5x O    36.5400  -22.6100
            8   C5x C    37.9400  -22.6100
            9   C1y C    38.6400  -21.4900
            10  N1y N    37.9400  -20.3000
            11  O5x O    35.8400  -23.8700
            12  C5x C    36.5400  -25.0600
            13  C1y C    37.9400  -25.0600
            14  N1y N    38.6400  -23.8700
            15  O7x O    34.4400  -23.8700
            16  C7x C    33.7400  -25.0600
            17  C1y C    34.4400  -26.2500
            18  N1x N    35.8400  -26.2500
            19  C1y C    31.6400  -24.0800
            20  O7x O    32.3400  -25.0600
            21  C1y C    32.3400  -20.3000
            22  N1x N    31.6400  -21.4900
            23  C5x C    30.3100  -21.8400
            24  C1y C    30.3100  -23.6600
            25  C1a C    32.3400  -22.6800
            26  C1x C    36.5400  -17.8500
            27  C1x C    37.9400  -17.8500
            28  C1y C    38.6400  -19.0400
            29  C1b C    31.6400  -19.1100
            30  C1b C    30.2400  -19.1100
            31  C8y C    29.5400  -17.8500
            32  C8x C    30.2400  -16.6600
            33  C8x C    29.5400  -15.4000
            34  C8y C    28.1400  -15.4000
            35  C8x C    27.4400  -16.6600
            36  C8x C    28.1400  -17.8500
            37  O1a O    27.4400  -14.2100
            38  O1a O    40.0400  -19.0400
            39  C1c C    40.0400  -21.4900
            40  O1a O    40.7400  -22.6100
            41  C1a C    40.7400  -20.3000
            42  C1a C    40.0400  -23.8700
            43  C1b C    38.6400  -26.2500
            44  C8y C    40.0400  -26.2500
            45  C8x C    40.7400  -27.5100
            46  C8y C    42.1400  -27.5100
            47  C8y C    42.8400  -26.2500
            48  C8x C    42.1400  -25.0600
            49  C8x C    40.7400  -25.0600
            50  O1a O    44.2400  -26.2500
            51  C1c C    33.7400  -27.4400
            52  C1b C    32.3400  -27.4400
            53  C1a C    31.6400  -28.6300
            54  C1a C    34.4400  -28.6300
            55  N1b N    29.1200  -24.3600
            56  C5a C    27.8600  -23.6600
            57  C1c C    26.6700  -24.3600
            58  O5a O    27.8600  -22.2600
            59  O5x O    29.1900  -21.0700
            60  C1b C    25.4800  -23.6600
            61  C1b C    24.2900  -24.3600
            62  C5a C    23.1000  -23.6600
            63  N1a N    21.9100  -24.3600
            64  O5a O    23.1000  -22.2600
            65  N1b N    26.6700  -25.7600
            66  C4a C    25.4800  -26.4600
            67  O4a O    24.2900  -25.7600
            68  X   Cl   42.8500  -28.7166
BOND        71
            1     2   3 2
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     1   6 2
            6     7   8 2
            7     8   9 1
            8    10   9 1
            9     3  10 1
            10   11  12 2
            11   12  13 1
            12   13  14 1
            13    8  14 1
            14   15  16 2
            15   16  17 1
            16   17  18 1
            17   12  18 1
            18   19  20 1
            19   16  20 1
            20    6  21 1
            21   21  22 1
            22   23  22 1
            23   24  19 1
            24   23  24 1
            25   19  25 1
            26    4  26 1
            27   26  27 1
            28   27  28 1
            29   28  10 1
            30   21  29 1
            31   29  30 1
            32   30  31 1
            33   31  32 2
            34   32  33 1
            35   33  34 2
            36   34  35 1
            37   35  36 2
            38   31  36 1
            39   34  37 1
            40   28  38 1
            41    9  39 1
            42   39  40 1
            43   39  41 1
            44   14  42 1
            45   13  43 1
            46   43  44 1
            47   44  45 2
            48   45  46 1
            49   46  47 2
            50   47  48 1
            51   48  49 2
            52   44  49 1
            53   47  50 1
            54   17  51 1
            55   51  52 1
            56   52  53 1
            57   51  54 1
            58   24  55 1
            59   55  56 1
            60   56  57 1
            61   56  58 2
            62   23  59 2
            63   57  60 1
            64   60  61 1
            65   61  62 1
            66   62  63 1
            67   62  64 2
            68   57  65 1
            69   65  66 1
            70   66  67 2
            71   46  68 1


entry: C15693
name: --- - Barbamide
formula: C20H23Cl3N2O2S
kcf:
ATOM        28
            1   C8x C    22.1900  -21.2800
            2   C8x C    22.1900  -22.6800
            3   C8x C    23.4024  -23.3800
            4   C8x C    24.6149  -22.6800
            5   C8y C    24.6149  -21.2800
            6   C8x C    23.4024  -20.5800
            7   C1b C    25.8524  -20.5800
            8   C1c C    27.0649  -21.2800
            9   N1c N    28.2773  -20.5800
            10  C5a C    29.4897  -21.2800
            11  C2b C    30.7022  -20.5800
            12  C8y C    27.0649  -22.6800
            13  N5x N    25.9489  -23.4911
            14  C8x C    26.3754  -24.8031
            15  C8x C    27.7550  -24.8029
            16  S2x S    28.1811  -23.4907
            17  C1a C    28.2773  -19.1800
            18  O5a O    29.4897  -22.6799
            19  C2c C    32.1022  -20.5800
            20  C1b C    33.3424  -21.2800
            21  C1c C    34.5549  -20.5800
            22  O2a O    32.4595  -19.2193
            23  C1a C    31.4901  -18.2600
            24  C1d C    35.7860  -21.2910
            25  C1a C    34.5550  -19.1802
            26  X   Cl   36.9984  -21.9910
            27  X   Cl   36.4860  -20.0786
            28  X   Cl   35.0860  -22.5035
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    8  12 1 #Down
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   12  16 1
            18    9  17 1
            19   10  18 2
            20   11  19 2
            21   19  20 1
            22   20  21 1
            23   19  22 1
            24   22  23 1
            25   21  24 1
            26   21  25 1 #Down
            27   24  26 1
            28   24  27 1
            29   24  28 1


entry: C15694
name: --- - Epothilone C
formula: C26H39NO5S
kcf:
ATOM        33
            1   C8y C    10.9200  -12.5300
            2   C8x C    10.9200  -11.1300
            3   C2b C    12.1800  -13.2300
            4   C2c C    13.3700  -12.5300
            5   C1y C    14.5600  -13.2300
            6   C1x C    15.8200  -12.5300
            7   C2x C    15.8200  -11.1300
            8   C2x C    17.0100  -10.4300
            9   C1x C    18.2000  -11.1300
            10  C1x C    19.4600  -10.4300
            11  C1x C    20.6500  -11.1300
            12  C1y C    20.6500  -12.5300
            13  C1y C    21.9100  -13.2300
            14  C1y C    21.9100  -14.6300
            15  C5x C    20.6500  -15.3300
            16  C1z C    19.4600  -14.6300
            17  C1y C    18.2000  -15.3300
            18  C1x C    17.0100  -14.6300
            19  C7x C    15.8200  -15.4000
            20  O7x O    14.5600  -14.7000
            21  O7x O    15.8200  -16.8000
            22  O1a O    23.1000  -12.5300
            23  O5x O    20.6500  -16.7300
            24  C1a C    23.1000  -15.3300
            25  C1a C    13.3700  -11.1300
            26  O1a O    18.2000  -16.8000
            27  C1a C    20.3000  -13.9300
            28  C1a C    18.4100  -13.9300
            29  C1a C     7.3500  -11.8300
            30  C8y C     8.7500  -11.8300
            31  N5x N     9.5900  -13.0200
            32  S2x S     9.5900  -10.7100
            33  C1a C    19.3200  -12.8800
BOND        34
            1    18  19 1
            2     9  10 1
            3    19  20 1
            4     1   3 1
            5    19  21 2
            6    10  11 1
            7    13  22 1 #Down
            8     5   6 1
            9    15  23 2
            10   11  12 1
            11   14  24 1 #Up
            12    1   2 2
            13    4  25 1
            14   12  13 1
            15    6   7 1
            16   17  26 1 #Up
            17    5  20 1
            18   13  14 1
            19   16  27 1
            20    3   4 2
            21   16  28 1
            22   14  15 1
            23    7   8 2
            24   29  30 1
            25   15  16 1
            26   30  31 2
            27   32  30 1
            28    2  32 1
            29    1  31 1
            30   16  17 1
            31   12  33 1 #Up
            32    8   9 1
            33   17  18 1
            34    5   4 1 #Down


entry: C15695
name: --- - Complestatin
formula: C61H45Cl6N7O15
kcf:
ATOM        89
            1   C8y C    31.0800  -17.3600
            2   C8x C    31.0800  -18.7600
            3   C8y C    32.2700  -19.4600
            4   C8x C    33.5300  -18.7600
            5   C8y C    33.5300  -17.3600
            6   C8y C    32.2700  -16.6600
            7   C8y C    34.9300  -17.3600
            8   C8x C    34.9300  -18.7600
            9   C8x C    36.1200  -19.4600
            10  C8y C    37.3800  -18.7600
            11  C8y C    37.3800  -17.3600
            12  C8x C    36.1200  -16.6600
            13  C8y C    38.7100  -19.1800
            14  C8x C    39.5500  -18.0600
            15  N4x N    38.7100  -16.9400
            16  C1y C    32.2700  -21.6300
            17  N1x N    33.4600  -22.3300
            18  C5x C    31.0800  -22.3300
            19  C5x C    34.6500  -21.6300
            20  C1y C    35.8400  -22.3300
            21  O5x O    34.6500  -20.2300
            22  N1x N    37.0300  -21.6300
            23  C8y C    35.8400  -23.7300
            24  C5x C    38.2200  -22.3300
            25  C1y C    39.4100  -21.6300
            26  O5x O    38.2200  -23.7300
            27  N1x N    29.8900  -21.6300
            28  O5x O    31.0800  -23.7300
            29  C1y C    28.7000  -22.3300
            30  C5x C    27.5100  -21.6300
            31  C8y C    28.7000  -23.7300
            32  N1y N    26.3200  -22.3300
            33  O5x O    27.5100  -20.2300
            34  C1y C    25.1300  -21.6300
            35  C1x C    25.1300  -20.2300
            36  C1x C    39.4100  -20.2300
            37  O2x O    29.8900  -16.6600
            38  C8y C    28.7000  -17.3600
            39  C8x C    27.5100  -16.6600
            40  C8x C    26.2500  -17.3600
            41  C8y C    26.2500  -18.7600
            42  C8x C    27.4400  -19.4600
            43  C8x C    28.7000  -18.7600
            44  O1a O    32.2700  -15.2600
            45  C8x C    27.5100  -24.4300
            46  C8y C    27.5100  -25.8300
            47  C8y C    28.7000  -26.5300
            48  C8y C    29.8900  -25.8300
            49  C8x C    29.8900  -24.4300
            50  C8x C    34.6500  -24.4300
            51  C8y C    34.6500  -25.8300
            52  C8y C    35.8400  -26.5300
            53  C8y C    37.0300  -25.8300
            54  C8x C    37.0300  -24.4300
            55  C5a C    23.9400  -22.3300
            56  N1b N    22.7500  -21.6300
            57  O5a O    23.9400  -23.7300
            58  C1c C    21.5600  -22.3300
            59  C6a C    20.3700  -21.6300
            60  O6a O    19.1800  -22.3300
            61  O6a O    20.3700  -20.2300
            62  C8y C    21.5600  -23.7300
            63  X   Cl   26.3200  -26.5300
            64  O1a O    28.7000  -27.9300
            65  X   Cl   31.0800  -26.5300
            66  X   Cl   33.4600  -26.5300
            67  O1a O    35.8400  -27.9300
            68  X   Cl   38.2200  -26.5300
            69  N1b N    40.6000  -22.3300
            70  C5a C    41.7900  -21.6300
            71  C5a C    42.9800  -22.3300
            72  O5a O    41.7900  -20.2300
            73  C8y C    44.1700  -21.6300
            74  O5a O    42.9800  -23.7300
            75  C8x C    44.1700  -20.2300
            76  C8x C    45.3600  -22.3300
            77  C8y C    46.6200  -21.6300
            78  C8y C    46.6200  -20.2300
            79  C8y C    45.3600  -19.5300
            80  O1a O    47.8100  -19.5300
            81  X   Cl   45.3600  -18.1300
            82  X   Cl   47.8100  -22.3300
            83  C1a C    26.3200  -23.7300
            84  C8x C    20.3700  -24.4300
            85  C8x C    20.3700  -25.8300
            86  C8y C    21.5600  -26.5300
            87  C8x C    22.8200  -25.8300
            88  C8x C    22.8200  -24.4300
            89  O1a O    21.5428  -27.9299
BOND        98
            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   10  13 1
            15   13  14 2
            16   14  15 1
            17   11  15 1
            18   16  17 1 #Up
            19   16  18 1
            20   17  19 1
            21   19  20 1
            22   19  21 2
            23   20  22 1 #Up
            24   20  23 1
            25   22  24 1
            26   24  25 1
            27   24  26 2
            28   16   3 1
            29   18  27 1
            30   18  28 2
            31   29  27 1 #Down
            32   30  29 1
            33   29  31 1
            34   30  32 1
            35   30  33 2
            36   34  32 1 #Down
            37   34  35 1
            38   25  36 1
            39    1  37 1
            40   37  38 1
            41   38  39 2
            42   39  40 1
            43   40  41 2
            44   41  42 1
            45   42  43 2
            46   38  43 1
            47   41  35 1
            48   13  36 1
            49    6  44 1
            50   31  45 1
            51   45  46 2
            52   46  47 1
            53   47  48 2
            54   48  49 1
            55   31  49 2
            56   23  50 1
            57   50  51 2
            58   51  52 1
            59   52  53 2
            60   53  54 1
            61   23  54 2
            62   34  55 1
            63   55  56 1
            64   55  57 2
            65   56  58 1
            66   58  59 1
            67   59  60 1
            68   59  61 2
            69   58  62 1 #Down
            70   46  63 1
            71   47  64 1
            72   48  65 1
            73   51  66 1
            74   52  67 1
            75   53  68 1
            76   25  69 1 #Up
            77   69  70 1
            78   70  71 1
            79   70  72 2
            80   71  73 1
            81   71  74 2
            82   75  73 2
            83   73  76 1
            84   76  77 2
            85   77  78 1
            86   78  79 2
            87   75  79 1
            88   78  80 1
            89   79  81 1
            90   77  82 1
            91   32  83 1
            92   84  85 2
            93   85  86 1
            94   86  87 2
            95   87  88 1
            96   88  62 2
            97   84  62 1
            98   86  89 1


entry: C15696
name: --- - Melithiazol A
formula: C20H26N2O4S2
kcf:
ATOM        28
            1   C1y C    37.3264  -25.9615
            2   C8y C    38.7318  -25.9615
            3   S2x S    39.5750  -27.0858
            4   C8x C    40.9101  -26.6642
            5   C8y C    40.9101  -25.2589
            6   N5x N    39.5750  -24.8373
            7   C1x C    36.4832  -24.8373
            8   S2x S    35.1481  -25.2589
            9   C2y C    35.1481  -26.6642
            10  N2x N    36.4832  -27.0858
            11  C2b C    42.1046  -24.5562
            12  C2b C    43.3694  -25.2589
            13  C1c C    44.5639  -24.5562
            14  C1c C    45.7585  -25.2589
            15  O2a O    44.5639  -23.1509
            16  C2c C    46.9530  -24.5562
            17  C2b C    48.1476  -25.2589
            18  C1a C    43.3694  -22.4482
            19  O2a O    46.9530  -23.1509
            20  C1a C    45.7585  -26.6642
            21  C7a C    48.1476  -26.6642
            22  O7a O    49.3421  -27.3669
            23  O7a O    46.9530  -27.3669
            24  C1a C    48.1476  -22.4482
            25  C2c C    34.0147  -27.4950
            26  C1a C    32.7408  -26.9341
            27  C2a C    34.1687  -28.9053
            28  C1a C    50.5649  -26.6742
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     2   6 2
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11    1  10 1
            12    5  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 1
            16   13  15 1 #Down
            17   14  16 1
            18   16  17 2
            19   15  18 1
            20   16  19 1
            21   14  20 1 #Down
            22   17  21 1
            23   21  22 1
            24   21  23 2
            25   19  24 1
            26    9  25 1
            27   25  26 1
            28   25  27 2
            29   22  28 1


entry: C15697
name: --- - Nostopeptolide A1
formula: C53H80N10O14
kcf:
ATOM        77
            1   C1y C    26.2500  -19.5300
            2   N1x N    26.2500  -20.9300
            3   C5x C    27.4400  -21.6300
            4   O5x O    28.7000  -20.9300
            5   O5x O    28.7000  -19.5300
            6   C5x C    27.4400  -18.8300
            7   O7x O    29.8900  -18.8300
            8   C7x C    29.8900  -17.4300
            9   C1y C    28.7000  -16.7300
            10  N1y N    27.4400  -17.4300
            11  C1x C    32.3400  -17.4300
            12  O7x O    31.0800  -16.7300
            13  O5x O    34.7200  -18.8300
            14  C5x C    34.7200  -17.4300
            15  C1y C    33.5300  -16.7300
            16  O5x O    35.9800  -19.5300
            17  C5x C    37.1700  -18.8300
            18  C1y C    37.1700  -17.4300
            19  N1y N    35.9800  -16.7300
            20  C1x C    38.2200  -16.5200
            21  C1y C    37.6600  -15.1900
            22  C1x C    36.2600  -15.3300
            23  O5x O    35.9800  -20.9300
            24  C5x C    37.1700  -21.6300
            25  C1y C    38.3600  -20.9300
            26  N1x N    38.3600  -19.5300
            27  O5x O    34.7200  -23.0300
            28  C5x C    35.9800  -23.7300
            29  C1x C    37.1700  -23.0300
            30  C5x C    33.5300  -25.1300
            31  C1y C    34.7200  -25.8300
            32  N1x N    35.9800  -25.1300
            33  C1x C    28.3500  -15.3300
            34  C1x C    27.0200  -15.1900
            35  C1x C    26.3900  -16.5200
            36  C1y C    27.4400  -23.0300
            37  N1x N    28.7000  -23.7300
            38  O5x O    33.5300  -23.7300
            39  C1x C    31.0800  -25.1300
            40  N1x N    32.3400  -25.8300
            41  C5x C    30.4500  -23.6600
            42  O5x O    31.1500  -22.4700
            43  C1b C    39.5500  -21.6300
            44  C1c C    40.7400  -20.9300
            45  C1a C    41.9300  -21.6300
            46  C1a C    40.7400  -19.5300
            47  C1a C    38.3600  -14.0000
            48  N1b N    33.5300  -15.3300
            49  C5a C    32.3400  -14.6300
            50  O5a O    31.1500  -15.3300
            51  C1c C    32.3400  -13.2300
            52  N1b N    31.1500  -12.5300
            53  C1c C    33.5300  -12.5300
            54  C1b C    34.7200  -13.2300
            55  C1a C    33.5300  -11.1300
            56  C5a C    29.9600  -13.2300
            57  C1b C    28.7700  -12.5300
            58  O5a O    29.9600  -14.6300
            59  C1b C    27.5800  -13.2300
            60  C1a C    26.3900  -12.5300
            61  C1b C    25.0600  -18.8300
            62  C8y C    23.8700  -19.5300
            63  C8x C    22.6800  -18.8300
            64  C8x C    21.4200  -19.5300
            65  C8y C    21.4200  -20.9300
            66  C8x C    22.6100  -21.6300
            67  C8x C    23.8700  -20.9300
            68  O1a O    20.2300  -21.6300
            69  C1b C    26.2500  -23.7300
            70  C5a C    26.2500  -25.1300
            71  N1a N    25.0600  -25.8300
            72  O5a O    27.4400  -25.8300
            73  C1b C    34.7200  -27.2300
            74  C1c C    35.9100  -27.9300
            75  C1a C    37.1000  -27.2300
            76  C1a C    35.9100  -29.3300
            77  C1a C    35.9381  -12.5399
BOND        80
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     5   6 2
            5     1   6 1
            6     7   8 2
            7     8   9 1
            8     9  10 1
            9     6  10 1
            10   11  12 1
            11    8  12 1
            12   13  14 2
            13   14  15 1
            14   11  15 1
            15   16  17 2
            16   17  18 1
            17   18  19 1
            18   14  19 1
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   19  22 1
            23   23  24 2
            24   24  25 1
            25   25  26 1
            26   17  26 1
            27   27  28 2
            28   28  29 1
            29   24  29 1
            30   30  31 1
            31   31  32 1
            32   28  32 1
            33    9  33 1
            34   33  34 1
            35   34  35 1
            36   10  35 1
            37    3  36 1
            38   36  37 1
            39   30  38 2
            40   39  40 1
            41   30  40 1
            42   37  41 1
            43   41  39 1
            44   41  42 2
            45   25  43 1 #Up
            46   43  44 1
            47   44  45 1
            48   44  46 1
            49   21  47 1 #Up
            50   15  48 1 #Down
            51   48  49 1
            52   49  50 2
            53   51  49 1 #Up
            54   51  52 1
            55   51  53 1
            56   53  54 1
            57   53  55 1 #Up
            58   52  56 1
            59   56  57 1
            60   56  58 2
            61   57  59 1
            62   59  60 1
            63    1  61 1 #Up
            64   61  62 1
            65   62  63 2
            66   63  64 1
            67   64  65 2
            68   65  66 1
            69   66  67 2
            70   62  67 1
            71   65  68 1
            72   36  69 1 #Up
            73   69  70 1
            74   70  71 1
            75   70  72 2
            76   31  73 1 #Up
            77   73  74 1
            78   74  75 1
            79   74  76 1
            80   54  77 1


entry: C15698
name: --- - Nostopeptolide A2
formula: C52H78N10O14
kcf:
ATOM        76
            1   C1y C    23.0300  -22.1900
            2   N1x N    23.0300  -23.5900
            3   C5x C    24.2200  -24.2900
            4   O5x O    25.4800  -23.5900
            5   O5x O    25.4800  -22.1900
            6   C5x C    24.2200  -21.4900
            7   O7x O    26.6700  -21.4900
            8   C7x C    26.6700  -20.0900
            9   C1y C    25.4800  -19.3900
            10  N1y N    24.2200  -20.0900
            11  C1x C    29.1200  -20.0900
            12  O7x O    27.8600  -19.3900
            13  O5x O    31.5000  -21.4900
            14  C5x C    31.5000  -20.0900
            15  C1y C    30.3100  -19.3900
            16  O5x O    32.6900  -22.1900
            17  C5x C    33.8800  -21.4900
            18  C1y C    33.8800  -20.0900
            19  N1y N    32.6900  -19.3900
            20  C1x C    34.9300  -19.1800
            21  C1y C    34.3700  -17.8500
            22  C1x C    32.9700  -17.9900
            23  O5x O    32.6900  -23.5900
            24  C5x C    33.8800  -24.2900
            25  C1y C    35.0700  -23.5900
            26  N1x N    35.0700  -22.1900
            27  O5x O    31.5000  -25.6900
            28  C5x C    32.6900  -26.3900
            29  C1x C    33.8800  -25.6900
            30  C5x C    30.3100  -27.7900
            31  C1y C    31.5000  -28.4900
            32  N1x N    32.6900  -27.7900
            33  C1x C    25.1300  -17.9900
            34  C1x C    23.8000  -17.8500
            35  C1x C    23.1700  -19.1800
            36  C1y C    24.2200  -25.6900
            37  N1x N    25.4800  -26.3900
            38  O5x O    30.3100  -26.3900
            39  C1x C    27.8600  -27.7900
            40  N1x N    29.1200  -28.4900
            41  C5x C    27.2300  -26.3200
            42  O5x O    27.9300  -25.1300
            43  C1b C    36.2600  -24.2900
            44  C1c C    37.4500  -23.5900
            45  C1a C    38.6400  -24.2900
            46  C1a C    37.4500  -22.1900
            47  C1a C    35.0700  -16.6600
            48  N1b N    30.3100  -17.9900
            49  C5a C    29.1200  -17.2900
            50  O5a O    27.9300  -17.9900
            51  C1c C    29.1200  -15.8900
            52  N1b N    27.9300  -15.1900
            53  C1c C    30.3100  -15.1900
            54  C1a C    31.5000  -15.8900
            55  C1a C    30.3100  -13.8600
            56  C5a C    26.7400  -15.8900
            57  C1b C    25.5500  -15.1900
            58  O5a O    26.7400  -17.2900
            59  C1b C    24.3600  -15.8900
            60  C1a C    23.1700  -15.1900
            61  C1b C    21.8400  -21.4900
            62  C8y C    20.6500  -22.1900
            63  C8x C    19.4600  -21.4900
            64  C8x C    18.2000  -22.1900
            65  C8y C    18.2000  -23.5900
            66  C8x C    19.3900  -24.2900
            67  C8x C    20.6500  -23.5900
            68  O1a O    17.0100  -24.2900
            69  C1b C    23.0300  -26.3900
            70  C5a C    23.0300  -27.7900
            71  N1a N    21.8400  -28.4900
            72  O5a O    24.2200  -28.4900
            73  C1b C    31.5000  -29.8900
            74  C1c C    32.6200  -30.5900
            75  C1a C    33.8100  -29.8900
            76  C1a C    32.6200  -31.9900
BOND        79
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     5   6 2
            5     1   6 1
            6     7   8 2
            7     8   9 1
            8     9  10 1
            9     6  10 1
            10   11  12 1
            11    8  12 1
            12   13  14 2
            13   14  15 1
            14   11  15 1
            15   16  17 2
            16   17  18 1
            17   18  19 1
            18   14  19 1
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   19  22 1
            23   23  24 2
            24   24  25 1
            25   25  26 1
            26   17  26 1
            27   27  28 2
            28   28  29 1
            29   24  29 1
            30   30  31 1
            31   31  32 1
            32   28  32 1
            33    9  33 1
            34   33  34 1
            35   34  35 1
            36   10  35 1
            37    3  36 1
            38   36  37 1
            39   30  38 2
            40   39  40 1
            41   30  40 1
            42   37  41 1
            43   41  39 1
            44   41  42 2
            45   25  43 1 #Up
            46   43  44 1
            47   44  45 1
            48   44  46 1
            49   21  47 1 #Up
            50   15  48 1 #Down
            51   48  49 1
            52   49  50 2
            53   51  49 1 #Up
            54   51  52 1
            55   51  53 1
            56   53  54 1
            57   53  55 1
            58   52  56 1
            59   56  57 1
            60   56  58 2
            61   57  59 1
            62   59  60 1
            63    1  61 1 #Up
            64   61  62 1
            65   62  63 2
            66   63  64 1
            67   64  65 2
            68   65  66 1
            69   66  67 2
            70   62  67 1
            71   65  68 1
            72   36  69 1 #Up
            73   69  70 1
            74   70  71 1
            75   70  72 2
            76   31  73 1 #Up
            77   73  74 1
            78   74  75 1
            79   74  76 1


entry: C15699
name: --- - gamma-L-Glutamylputrecine
formula: C9H19N3O3
kcf:
ATOM        15
            1   O6a O    19.0904  -26.0035
            2   C6a C    20.3030  -26.7108
            3   C1c C    21.5156  -26.0035
            4   O6a O    20.3030  -28.1255
            5   C1b C    22.7282  -26.7108
            6   N1a N    21.5156  -24.5888
            7   C1b C    23.9408  -26.0035
            8   C5a C    25.0523  -26.7108
            9   N1b N    26.2649  -26.0035
            10  O5a O    25.0523  -28.1255
            11  C1b C    27.4775  -26.7108
            12  C1b C    28.6901  -26.0035
            13  C1b C    29.9027  -26.7108
            14  C1b C    31.1154  -26.0035
            15  N1a N    32.3280  -26.7108
BOND        14
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     3   5 1 #Up
            5     3   6 1
            6     5   7 1
            7     7   8 1
            8     8   9 1
            9     8  10 2
            10    9  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1


entry: C15700
name: --- - gamma-Glutamyl-gamma-aminobutyraldehyde
formula: C9H16N2O4
kcf:
ATOM        15
            1   O6a O    19.0904  -26.0035
            2   C6a C    20.3030  -26.7108
            3   C1c C    21.5156  -26.0035
            4   O6a O    20.3030  -28.1255
            5   C1b C    22.7282  -26.7108
            6   N1a N    21.5156  -24.5888
            7   C1b C    23.9408  -26.0035
            8   C5a C    25.0523  -26.7108
            9   N1b N    26.2649  -26.0035
            10  O5a O    25.0523  -28.1255
            11  C1b C    27.4775  -26.7108
            12  C1b C    28.6901  -26.0035
            13  C1b C    29.9027  -26.7108
            14  C4a C    31.1154  -26.0035
            15  O4a O    32.3280  -26.7108
BOND        14
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     3   5 1 #Up
            5     3   6 1
            6     5   7 1
            7     7   8 1
            8     8   9 1
            9     8  10 2
            10    9  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 2


entry: C15701
name: --- - Syringolin A
formula: C24H39N5O6
kcf:
ATOM        35
            1   O6a O    22.9600  -17.9900
            2   C6a C    24.2200  -18.6900
            3   C1c C    25.4100  -17.9900
            4   N1b N    26.6000  -18.6900
            5   C5a C    27.8600  -17.9900
            6   N1b N    29.0500  -18.6900
            7   C1c C    30.2400  -17.9900
            8   C5a C    31.5000  -18.6900
            9   N1b N    32.6900  -17.9900
            10  C1y C    33.8800  -18.6900
            11  C5x C    33.8800  -20.0900
            12  N1x N    35.1400  -20.7900
            13  C1y C    36.3300  -20.0900
            14  C2x C    36.3300  -18.6900
            15  C2x C    35.1400  -17.9900
            16  C5x C    38.4300  -17.1500
            17  C2x C    37.7300  -18.3400
            18  C2x C    34.7900  -16.6600
            19  C1x C    35.5600  -15.4700
            20  C1x C    36.8900  -15.1200
            21  N1x N    38.0800  -15.8200
            22  O5x O    39.8300  -17.2900
            23  C1c C    37.5453  -20.7851
            24  C1a C    38.7337  -20.0923
            25  C1a C    37.5511  -22.1897
            26  O5x O    32.6734  -20.8000
            27  O5a O    31.5172  -20.0899
            28  C1c C    30.2228  -16.5901
            29  C1a C    29.0149  -15.9124
            30  C1a C    31.4392  -15.8676
            31  O5a O    27.8772  -16.5901
            32  C1c C    25.4100  -16.5900
            33  C1a C    26.6224  -15.8900
            34  C1a C    24.1976  -15.8900
            35  O6a O    24.2372  -20.0899
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   10  15 1
            15   16  17 1
            16   15  18 2
            17   18  19 1
            18   19  20 1
            19   20  21 1
            20   21  16 1
            21   16  22 2
            22   17  14 2
            23   13  23 1
            24   23  24 1
            25   23  25 1
            26   11  26 2
            27    8  27 2
            28    7  28 1
            29   28  29 1
            30   28  30 1
            31    5  31 2
            32    3  32 1
            33   32  33 1
            34   32  34 1
            35    2  35 2


entry: C15702
name: --- - Tubulysin A
formula: C43H65N5O10S
kcf:
ATOM        59
            1   C1x C    23.1000  -25.6200
            2   C1x C    23.1000  -27.0200
            3   N1y N    24.2900  -27.7200
            4   C1y C    25.5500  -27.0200
            5   C1x C    25.5500  -25.6200
            6   C1x C    24.2900  -24.9200
            7   C5a C    26.7400  -27.7200
            8   N1b N    28.0000  -27.0200
            9   C1c C    29.1900  -27.7200
            10  C5a C    30.3800  -27.0200
            11  N1c N    31.6400  -27.7200
            12  C1c C    32.8300  -27.0200
            13  C1b C    34.0200  -27.7200
            14  C1c C    35.2800  -27.0200
            15  C8y C    36.4700  -27.7200
            16  O5a O    26.7400  -29.1200
            17  C1a C    24.2900  -29.1200
            18  C1c C    29.1900  -29.1200
            19  C1a C    30.3800  -29.8200
            20  C1b C    28.0000  -29.8200
            21  C1a C    28.0000  -31.2200
            22  O5a O    30.3800  -25.6200
            23  C1b C    31.6400  -29.1200
            24  O7a O    32.8300  -29.8200
            25  C7a C    32.8300  -31.2200
            26  O7a O    31.6400  -31.9200
            27  C1b C    34.0200  -31.9200
            28  C1c C    34.0200  -33.3200
            29  C1a C    32.8300  -34.0200
            30  C1a C    35.2100  -34.0200
            31  C1c C    32.8300  -25.6200
            32  C1a C    34.0200  -24.9200
            33  C1a C    31.6400  -24.9200
            34  O7a O    35.2800  -25.6200
            35  C7a C    36.4700  -24.9200
            36  C1a C    37.6600  -25.6200
            37  O7a O    36.4700  -23.5200
            38  S2x S    36.8900  -29.0500
            39  C8x C    38.2900  -29.0500
            40  C8y C    38.7100  -27.7200
            41  N5x N    37.5900  -26.8800
            42  C5a C    39.9000  -27.0200
            43  N1b N    41.1600  -27.7200
            44  C1c C    42.3500  -27.0200
            45  C1b C    43.5400  -27.7200
            46  O5a O    39.9000  -25.6200
            47  C1b C    42.3500  -25.6200
            48  C8y C    43.5400  -24.9200
            49  C8x C    44.7300  -25.6200
            50  C8x C    45.9900  -24.9200
            51  C8y C    45.9900  -23.5200
            52  C8x C    44.8000  -22.8200
            53  C8x C    43.5400  -23.5200
            54  O1a O    47.1800  -22.8200
            55  C1c C    43.5400  -29.1200
            56  C6a C    44.7300  -29.8200
            57  C1a C    42.3500  -29.8200
            58  O6a O    44.7300  -31.2200
            59  O6a O    45.9200  -29.1200
BOND        61
            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     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16    7  16 2
            17    3  17 1
            18    9  18 1
            19   18  19 1 #Up
            20   18  20 1
            21   20  21 1
            22   10  22 2
            23   11  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 2
            27   25  27 1
            28   27  28 1
            29   28  29 1
            30   28  30 1
            31   12  31 1 #Up
            32   31  32 1
            33   31  33 1
            34   14  34 1 #Up
            35   34  35 1
            36   35  36 1
            37   35  37 2
            38   38  39 1
            39   39  40 2
            40   40  41 1
            41   41  15 2
            42   38  15 1
            43   40  42 1
            44   42  43 1
            45   43  44 1
            46   44  45 1
            47   42  46 2
            48   44  47 1 #Up
            49   47  48 1
            50   48  49 2
            51   49  50 1
            52   50  51 2
            53   51  52 1
            54   52  53 2
            55   48  53 1
            56   51  54 1
            57   45  55 1
            58   55  56 1
            59   55  57 1 #Up
            60   56  58 1
            61   56  59 2


entry: C15703
name: --- - Tubulysin B
formula: C42H63N5O10S
kcf:
ATOM        58
            1   C1x C    29.6100  -22.8900
            2   C1x C    29.6100  -24.2900
            3   N1y N    30.8000  -24.9900
            4   C1y C    32.0600  -24.2900
            5   C1x C    32.0600  -22.8900
            6   C1x C    30.8000  -22.1900
            7   C5a C    33.2500  -24.9900
            8   N1b N    34.5100  -24.2900
            9   C1c C    35.7000  -24.9900
            10  C5a C    36.8900  -24.2900
            11  N1c N    38.1500  -24.9900
            12  C1c C    39.3400  -24.2900
            13  C1b C    40.6000  -24.9900
            14  C1c C    41.8600  -24.2900
            15  C8y C    43.0500  -24.9900
            16  O5a O    33.2500  -26.3900
            17  C1a C    30.8000  -26.3900
            18  C1c C    35.7000  -26.3900
            19  C1a C    36.8900  -27.0900
            20  C1b C    34.5100  -27.0900
            21  C1a C    34.5100  -28.4900
            22  O5a O    36.8900  -22.8900
            23  C1b C    38.1500  -26.3900
            24  O7a O    39.3400  -27.0900
            25  C7a C    39.3400  -28.4900
            26  O7a O    38.1500  -29.1900
            27  C1b C    40.6000  -29.1900
            28  C1b C    40.6000  -30.6600
            29  C1c C    39.3400  -22.8900
            30  C1a C    40.6000  -22.1900
            31  C1a C    38.1500  -22.1900
            32  O7a O    41.8600  -22.8900
            33  C7a C    43.0500  -22.1900
            34  C1a C    44.2400  -22.8900
            35  O7a O    43.0500  -20.7900
            36  S2x S    43.4700  -26.3200
            37  C8x C    44.8700  -26.3200
            38  C8y C    45.2900  -24.9900
            39  N5x N    44.1700  -24.1500
            40  C5a C    46.4800  -24.2900
            41  N1b N    47.7400  -24.9900
            42  C1c C    48.9300  -24.2900
            43  C1b C    50.1200  -24.9900
            44  O5a O    46.4800  -22.8900
            45  C1b C    48.9300  -22.8900
            46  C8y C    50.1200  -22.1900
            47  C8x C    51.3100  -22.8900
            48  C8x C    52.5700  -22.1900
            49  C8y C    52.5700  -20.7900
            50  C8x C    51.3800  -20.0900
            51  C8x C    50.1200  -20.7900
            52  O1a O    53.7600  -20.0900
            53  C1c C    50.1200  -26.3900
            54  C6a C    51.3100  -27.0900
            55  C1a C    48.9300  -27.0900
            56  O6a O    51.3100  -28.4900
            57  O6a O    52.5000  -26.3900
            58  C1a C    41.8124  -31.3600
BOND        60
            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     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16    7  16 2
            17    3  17 1
            18    9  18 1
            19   18  19 1 #Up
            20   18  20 1
            21   20  21 1
            22   10  22 2
            23   11  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 2
            27   25  27 1
            28   27  28 1
            29   12  29 1 #Up
            30   29  30 1
            31   29  31 1
            32   14  32 1 #Up
            33   32  33 1
            34   33  34 1
            35   33  35 2
            36   36  37 1
            37   37  38 2
            38   38  39 1
            39   39  15 2
            40   36  15 1
            41   38  40 1
            42   40  41 1
            43   41  42 1
            44   42  43 1
            45   40  44 2
            46   42  45 1 #Up
            47   45  46 1
            48   46  47 2
            49   47  48 1
            50   48  49 2
            51   49  50 1
            52   50  51 2
            53   46  51 1
            54   49  52 1
            55   43  53 1
            56   53  54 1
            57   53  55 1 #Up
            58   54  56 1
            59   54  57 2
            60   28  58 1


entry: C15704
name: --- - Tubulysin D
formula: C43H65N5O9S
kcf:
ATOM        58
            1   C1x C    12.9500  -20.7200
            2   C1x C    12.9500  -22.1200
            3   N1y N    14.1400  -22.8200
            4   C1y C    15.4000  -22.1200
            5   C1x C    15.4000  -20.7200
            6   C1x C    14.1400  -20.0200
            7   C5a C    16.5900  -22.8200
            8   N1b N    17.8500  -22.1200
            9   C1c C    19.0400  -22.8200
            10  C5a C    20.2300  -22.1200
            11  N1c N    21.4900  -22.8200
            12  C1c C    22.6800  -22.1200
            13  C1b C    23.9400  -22.8200
            14  C1c C    25.2000  -22.1200
            15  C8y C    26.3900  -22.8200
            16  O5a O    16.5900  -24.2200
            17  C1a C    14.1400  -24.2200
            18  C1c C    19.0400  -24.2200
            19  C1a C    20.2300  -24.9200
            20  C1b C    17.8500  -24.9200
            21  C1a C    17.8500  -26.3200
            22  O5a O    20.2300  -20.7200
            23  C1b C    21.4900  -24.2200
            24  O7a O    22.6800  -24.9200
            25  C7a C    22.6800  -26.3200
            26  O7a O    21.4900  -27.0200
            27  C1b C    23.9400  -27.0200
            28  C1c C    23.9400  -28.4900
            29  C1a C    22.6800  -29.1900
            30  C1a C    25.1300  -29.1900
            31  C1c C    22.6800  -20.7200
            32  C1a C    23.9400  -20.0200
            33  C1a C    21.4900  -20.0200
            34  O7a O    25.2000  -20.7200
            35  C7a C    26.3900  -20.0200
            36  C1a C    27.5800  -20.7200
            37  O7a O    26.3900  -18.6200
            38  S2x S    26.8100  -24.1500
            39  C8x C    28.2100  -24.1500
            40  C8y C    28.6300  -22.8200
            41  N5x N    27.5100  -21.9800
            42  C5a C    29.8200  -22.1200
            43  N1b N    31.0800  -22.8200
            44  C1c C    32.2700  -22.1200
            45  C1b C    33.4600  -22.8200
            46  O5a O    29.8200  -20.7200
            47  C1b C    32.2700  -20.7200
            48  C8y C    33.4600  -20.0200
            49  C8x C    34.6500  -20.7200
            50  C8x C    35.9100  -20.0200
            51  C8x C    35.9100  -18.6200
            52  C8x C    34.7200  -17.9200
            53  C8x C    33.4600  -18.6200
            54  C1c C    33.4600  -24.2200
            55  C6a C    34.6500  -24.9200
            56  C1a C    32.2700  -24.9200
            57  O6a O    34.6500  -26.3200
            58  O6a O    35.8400  -24.2200
BOND        60
            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     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16    7  16 2
            17    3  17 1
            18    9  18 1
            19   18  19 1 #Up
            20   18  20 1
            21   20  21 1
            22   10  22 2
            23   11  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 2
            27   25  27 1
            28   27  28 1
            29   28  29 1
            30   28  30 1
            31   12  31 1 #Up
            32   31  32 1
            33   31  33 1
            34   14  34 1 #Up
            35   34  35 1
            36   35  36 1
            37   35  37 2
            38   38  39 1
            39   39  40 2
            40   40  41 1
            41   41  15 2
            42   38  15 1
            43   40  42 1
            44   42  43 1
            45   43  44 1
            46   44  45 1
            47   42  46 2
            48   44  47 1 #Up
            49   47  48 1
            50   48  49 2
            51   49  50 1
            52   50  51 2
            53   51  52 1
            54   52  53 2
            55   48  53 1
            56   45  54 1
            57   54  55 1
            58   54  56 1 #Up
            59   55  57 1
            60   55  58 2


entry: C15705
name: --- - Tubulysin E
formula: C42H63N5O9S
kcf:
ATOM        57
            1   C1x C    30.1700  -22.8900
            2   C1x C    30.1700  -24.2900
            3   N1y N    31.3600  -24.9900
            4   C1y C    32.6200  -24.2900
            5   C1x C    32.6200  -22.8900
            6   C1x C    31.3600  -22.1900
            7   C5a C    33.8100  -24.9900
            8   N1b N    35.0700  -24.2900
            9   C1c C    36.2600  -24.9900
            10  C5a C    37.4500  -24.2900
            11  N1c N    38.7100  -24.9900
            12  C1c C    39.9000  -24.2900
            13  C1b C    41.1600  -24.9900
            14  C1c C    42.4200  -24.2900
            15  C8y C    43.6100  -24.9900
            16  O5a O    33.8100  -26.3900
            17  C1a C    31.3600  -26.3900
            18  C1c C    36.2600  -26.3900
            19  C1a C    37.4500  -27.0900
            20  C1b C    35.0700  -27.0900
            21  C1a C    35.0700  -28.4900
            22  O5a O    37.4500  -22.8900
            23  C1b C    38.7100  -26.3900
            24  O7a O    39.9000  -27.0900
            25  C7a C    39.9000  -28.4900
            26  O7a O    38.7100  -29.1900
            27  C1b C    41.1600  -29.1900
            28  C1b C    41.1600  -30.6600
            29  C1c C    39.9000  -22.8900
            30  C1a C    41.1600  -22.1900
            31  C1a C    38.7100  -22.1900
            32  O7a O    42.4200  -22.8900
            33  C7a C    43.6100  -22.1900
            34  C1a C    44.8000  -22.8900
            35  O7a O    43.6100  -20.7900
            36  S2x S    44.0300  -26.3200
            37  C8x C    45.4300  -26.3200
            38  C8y C    45.8500  -24.9900
            39  N5x N    44.7300  -24.1500
            40  C5a C    47.0400  -24.2900
            41  N1b N    48.3000  -24.9900
            42  C1c C    49.4900  -24.2900
            43  C1b C    50.6800  -24.9900
            44  O5a O    47.0400  -22.8900
            45  C1b C    49.4900  -22.8900
            46  C8y C    50.6800  -22.1900
            47  C8x C    51.8700  -22.8900
            48  C8x C    53.1300  -22.1900
            49  C8x C    53.1300  -20.7900
            50  C8x C    51.9400  -20.0900
            51  C8x C    50.6800  -20.7900
            52  C1c C    50.6800  -26.3900
            53  C6a C    51.8700  -27.0900
            54  C1a C    49.4900  -27.0900
            55  O6a O    51.8700  -28.4900
            56  O6a O    53.0600  -26.3900
            57  C1a C    42.3500  -31.3600
BOND        59
            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     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16    7  16 2
            17    3  17 1
            18    9  18 1
            19   18  19 1 #Up
            20   18  20 1
            21   20  21 1
            22   10  22 2
            23   11  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 2
            27   25  27 1
            28   27  28 1
            29   12  29 1 #Up
            30   29  30 1
            31   29  31 1
            32   14  32 1 #Up
            33   32  33 1
            34   33  34 1
            35   33  35 2
            36   36  37 1
            37   37  38 2
            38   38  39 1
            39   39  15 2
            40   36  15 1
            41   38  40 1
            42   40  41 1
            43   41  42 1
            44   42  43 1
            45   40  44 2
            46   42  45 1 #Up
            47   45  46 1
            48   46  47 2
            49   47  48 1
            50   48  49 2
            51   49  50 1
            52   50  51 2
            53   46  51 1
            54   43  52 1
            55   52  53 1
            56   52  54 1 #Up
            57   53  55 1
            58   53  56 2
            59   28  57 1


entry: C15706
name: --- - Spinosyn H
formula: C40H63NO10
kcf:
ATOM        51
            1   C1y C    47.6000  -28.1400
            2   C1y C    47.6000  -29.5400
            3   C1y C    48.7900  -30.3100
            4   C1y C    50.0500  -29.6100
            5   C1y C    50.0500  -28.2100
            6   O2x O    48.7900  -27.5100
            7   C1y C    35.7700  -22.6100
            8   C1x C    35.7700  -21.2100
            9   C1x C    34.5100  -20.5100
            10  C1y C    33.3200  -21.2100
            11  C1y C    33.3200  -22.6100
            12  O2x O    34.5100  -23.3100
            13  C1x C    35.7700  -25.4100
            14  C1y C    38.1500  -25.4100
            15  C1y C    36.9600  -24.7100
            16  C1x C    35.7700  -26.8100
            17  C1x C    34.5100  -27.5100
            18  C1y C    34.5100  -28.9100
            19  O7x O    35.7700  -29.6100
            20  C5x C    38.1500  -26.8100
            21  C7x C    36.9600  -28.9100
            22  C1x C    38.1500  -29.6100
            23  C2y C    39.4100  -27.5100
            24  C1y C    39.4100  -28.9100
            25  C2x C    40.7400  -27.0900
            26  C1y C    41.5100  -28.2100
            27  C1y C    40.6700  -29.3300
            28  C2x C    41.2300  -30.6600
            29  C2x C    42.6300  -30.8000
            30  C1y C    42.9100  -28.3500
            31  C1y C    43.4700  -29.6800
            32  C1x C    44.8700  -29.5400
            33  C1y C    45.2200  -28.2100
            34  C1x C    43.9600  -27.4400
            35  O2a O    36.9600  -23.3100
            36  C1a C    32.3400  -23.5900
            37  N1c N    32.1300  -20.5100
            38  C1a C    30.8700  -21.2100
            39  C1a C    32.1300  -19.1100
            40  C1a C    39.3400  -24.7100
            41  C1b C    33.3200  -29.6100
            42  C1a C    32.1300  -28.9100
            43  O5x O    36.7500  -26.8100
            44  O7x O    36.6100  -27.7200
            45  O2a O    46.4100  -27.4400
            46  C1a C    51.2400  -27.4400
            47  O2a O    51.2400  -30.3100
            48  C1a C    52.4300  -29.5400
            49  O2a O    48.7900  -31.6400
            50  C1a C    47.6000  -32.3400
            51  O1a O    46.4100  -30.2400
BOND        56
            1    26  27 1
            2    27  28 1
            3    28  29 2
            4    29  31 1
            5    30  26 1
            6    20  14 1
            7    14  15 1
            8    15  13 1
            9     2   3 1
            10    3   4 1
            11   30  31 1
            12   31  32 1
            13   32  33 1
            14   33  34 1
            15   34  30 1
            16    4   5 1
            17   15  35 1 #Down
            18    7  35 1 #Down
            19    5   6 1
            20   11  36 1 #Down
            21   16  17 1
            22   10  37 1 #Up
            23   17  18 1
            24   37  38 1
            25   18  19 1
            26   37  39 1
            27   19  21 1
            28   14  40 1 #Up
            29    7   8 1
            30   18  41 1 #Up
            31    8   9 1
            32   41  42 1
            33    9  10 1
            34   20  43 2
            35   21  22 1
            36   21  44 2
            37   22  24 1
            38   23  20 1
            39   10  11 1
            40   11  12 1
            41   12   7 1
            42   33  45 1 #Down
            43    1  45 1 #Down
            44   23  24 1
            45    5  46 1 #Up
            46   24  27 1
            47    4  47 1 #Down
            48   26  25 1
            49   47  48 1
            50   25  23 2
            51    3  49 1 #Up
            52    6   1 1
            53   49  50 1
            54    2  51 1 #Up
            55    1   2 1
            56   13  16 1


entry: C15707
name: --- - Spinosyn J
formula: C40H63NO10
kcf:
ATOM        51
            1   C1y C    47.6000  -28.1400
            2   C1y C    47.6000  -29.5400
            3   C1y C    48.7900  -30.3100
            4   C1y C    50.0500  -29.6100
            5   C1y C    50.0500  -28.2100
            6   O2x O    48.7900  -27.5100
            7   C1y C    35.7700  -22.6100
            8   C1x C    35.7700  -21.2100
            9   C1x C    34.5100  -20.5100
            10  C1y C    33.3200  -21.2100
            11  C1y C    33.3200  -22.6100
            12  O2x O    34.5100  -23.3100
            13  C1x C    35.7700  -25.4100
            14  C1y C    38.1500  -25.4100
            15  C1y C    36.9600  -24.7100
            16  C1x C    35.7700  -26.8100
            17  C1x C    34.5100  -27.5100
            18  C1y C    34.5100  -28.9100
            19  O7x O    35.7700  -29.6100
            20  C5x C    38.1500  -26.8100
            21  C7x C    36.9600  -28.9100
            22  C1x C    38.1500  -29.6100
            23  C2y C    39.4100  -27.5100
            24  C1y C    39.3400  -28.9100
            25  C2x C    40.7400  -27.0900
            26  C1y C    41.5100  -28.2100
            27  C1y C    40.6700  -29.3300
            28  C2x C    41.2300  -30.6600
            29  C2x C    42.6300  -30.8000
            30  C1y C    42.9100  -28.3500
            31  C1y C    43.4700  -29.6800
            32  C1x C    44.8700  -29.5400
            33  C1y C    45.2200  -28.2100
            34  C1x C    43.9600  -27.4400
            35  O2a O    36.9600  -23.3100
            36  C1a C    32.3400  -23.5900
            37  N1c N    32.1300  -20.5100
            38  C1a C    30.8700  -21.2100
            39  C1a C    32.1300  -19.1100
            40  C1a C    39.3400  -24.7100
            41  C1b C    33.3200  -29.6100
            42  C1a C    32.1300  -28.9100
            43  O5x O    36.7500  -26.8100
            44  O7x O    36.6100  -27.7200
            45  O2a O    46.4100  -27.4400
            46  C1a C    51.2400  -27.4400
            47  O2a O    51.2400  -30.3100
            48  C1a C    52.4300  -29.5400
            49  O1a O    48.7900  -31.6400
            50  O2a O    46.4100  -30.2400
            51  C1a C    46.4100  -31.6400
BOND        56
            1    26  27 1
            2    27  28 1
            3    28  29 2
            4    29  31 1
            5    30  26 1
            6    20  14 1
            7    14  15 1
            8    15  13 1
            9     2   3 1
            10    3   4 1
            11   30  31 1
            12   31  32 1
            13   32  33 1
            14   33  34 1
            15   34  30 1
            16    4   5 1
            17   15  35 1 #Down
            18    7  35 1 #Down
            19    5   6 1
            20   11  36 1 #Down
            21   16  17 1
            22   10  37 1 #Up
            23   17  18 1
            24   37  38 1
            25   18  19 1
            26   37  39 1
            27   19  21 1
            28   14  40 1 #Up
            29    7   8 1
            30   18  41 1 #Up
            31    8   9 1
            32   41  42 1
            33    9  10 1
            34   20  43 2
            35   21  22 1
            36   21  44 2
            37   22  24 1
            38   23  20 1
            39   10  11 1
            40   11  12 1
            41   12   7 1
            42   33  45 1 #Down
            43    1  45 1 #Down
            44   23  24 1
            45    5  46 1 #Up
            46   24  27 1
            47    4  47 1 #Down
            48   26  25 1
            49   47  48 1
            50   25  23 2
            51    3  49 1 #Up
            52    6   1 1
            53    2  50 1 #Up
            54    1   2 1
            55   50  51 1
            56   13  16 1


entry: C15708
name: --- - Spinosyn K
formula: C40H63NO10
kcf:
ATOM        51
            1   C1y C    47.6000  -28.1400
            2   C1y C    47.6000  -29.5400
            3   C1y C    48.7900  -30.3100
            4   C1y C    50.0500  -29.6100
            5   C1y C    50.0500  -28.2100
            6   O2x O    48.7900  -27.5100
            7   C1y C    35.7700  -22.6100
            8   C1x C    35.7700  -21.2100
            9   C1x C    34.5100  -20.5100
            10  C1y C    33.3200  -21.2100
            11  C1y C    33.3200  -22.6100
            12  O2x O    34.5100  -23.3100
            13  C1x C    35.7700  -25.4100
            14  C1y C    38.1500  -25.4100
            15  C1y C    36.9600  -24.7100
            16  C1x C    35.7700  -26.8100
            17  C1x C    34.5100  -27.5100
            18  C1y C    34.5100  -28.9100
            19  O7x O    35.7700  -29.6100
            20  C5x C    38.1500  -26.8100
            21  C7x C    36.9600  -28.9100
            22  C1x C    38.1500  -29.6100
            23  C2y C    39.4100  -27.5100
            24  C1y C    39.4100  -28.9100
            25  C2x C    40.7400  -27.0900
            26  C1y C    41.5100  -28.2100
            27  C1y C    40.6700  -29.3300
            28  C2x C    41.2300  -30.6600
            29  C2x C    42.6300  -30.8000
            30  C1y C    42.9100  -28.3500
            31  C1y C    43.4700  -29.6800
            32  C1x C    44.8700  -29.5400
            33  C1y C    45.2200  -28.2100
            34  C1x C    43.9600  -27.4400
            35  O2a O    36.9600  -23.3100
            36  N1c N    32.1300  -20.5100
            37  C1a C    30.8700  -21.2100
            38  C1a C    32.1300  -19.1100
            39  C1a C    39.3400  -24.7100
            40  C1b C    33.3200  -29.6100
            41  C1a C    32.1300  -28.9100
            42  O5x O    36.7500  -26.8100
            43  O7x O    36.6100  -27.6500
            44  O2a O    46.4100  -27.4400
            45  C1a C    51.2400  -27.4400
            46  O1a O    51.2400  -30.3100
            47  O2a O    48.7900  -31.6400
            48  C1a C    47.6000  -32.3400
            49  O2a O    46.4100  -30.2400
            50  C1a C    46.4100  -31.6400
            51  C1a C    32.1047  -23.3051
BOND        56
            1    26  27 1
            2    27  28 1
            3    28  29 2
            4    29  31 1
            5    30  26 1
            6    20  14 1
            7    14  15 1
            8    15  13 1
            9     2   3 1
            10    3   4 1
            11   30  31 1
            12   31  32 1
            13   32  33 1
            14   33  34 1
            15   34  30 1
            16    4   5 1
            17   15  35 1 #Down
            18    7  35 1 #Down
            19    5   6 1
            20   16  17 1
            21   10  36 1 #Up
            22   17  18 1
            23   36  37 1
            24   18  19 1
            25   36  38 1
            26   19  21 1
            27   14  39 1 #Up
            28    7   8 1
            29   18  40 1 #Up
            30    8   9 1
            31   40  41 1
            32    9  10 1
            33   20  42 2
            34   21  22 1
            35   21  43 2
            36   22  24 1
            37   23  20 1
            38   10  11 1
            39   11  12 1
            40   12   7 1
            41   33  44 1 #Down
            42    1  44 1 #Down
            43   23  24 1
            44    5  45 1 #Up
            45   24  27 1
            46    4  46 1 #Down
            47   26  25 1
            48   25  23 2
            49    3  47 1 #Up
            50    6   1 1
            51   47  48 1
            52    2  49 1 #Up
            53    1   2 1
            54   49  50 1
            55   13  16 1
            56   11  51 1 #Down


entry: C15709
name: --- - Spinosyn P
formula: C39H61NO10
kcf:
ATOM        50
            1   C1y C    47.6700  -28.4900
            2   C1y C    47.6700  -29.8900
            3   C1y C    48.8600  -30.6600
            4   C1y C    50.1200  -29.9600
            5   C1y C    50.1200  -28.5600
            6   O2x O    48.8600  -27.8600
            7   C1y C    35.7700  -22.9600
            8   C1x C    35.7700  -21.5600
            9   C1x C    34.5100  -20.8600
            10  C1y C    33.3200  -21.5600
            11  C1y C    33.3200  -22.9600
            12  O2x O    34.5100  -23.6600
            13  C1x C    35.7700  -25.7600
            14  C1y C    38.2200  -25.7600
            15  C1y C    37.0300  -25.0600
            16  C1x C    35.7700  -27.1600
            17  C1x C    34.5100  -27.8600
            18  C1y C    34.5100  -29.2600
            19  O7x O    35.7700  -29.9600
            20  C5x C    38.2200  -27.1600
            21  C7x C    37.0300  -29.2600
            22  C1x C    38.2200  -29.9600
            23  C2y C    39.4800  -27.8600
            24  C1y C    39.4800  -29.2600
            25  C2x C    40.8100  -27.4400
            26  C1y C    41.5800  -28.5600
            27  C1y C    40.7400  -29.6800
            28  C2x C    41.3000  -31.0100
            29  C2x C    42.7000  -31.1500
            30  C1y C    42.9800  -28.7000
            31  C1y C    43.5400  -30.0300
            32  C1x C    44.9400  -29.8900
            33  C1y C    45.2900  -28.5600
            34  C1x C    44.0300  -27.7900
            35  O2a O    37.0300  -23.6600
            36  C1a C    32.3400  -23.9400
            37  N1c N    32.1300  -20.8600
            38  C1a C    30.8700  -21.5600
            39  C1a C    32.1300  -19.4600
            40  C1a C    39.4100  -25.0600
            41  C1b C    33.3200  -29.9600
            42  C1a C    32.1300  -29.2600
            43  O5x O    36.8200  -27.1600
            44  O7x O    36.6800  -28.0700
            45  O2a O    46.4800  -27.7900
            46  C1a C    51.3100  -27.7900
            47  O1a O    51.3100  -30.6600
            48  O1a O    48.8600  -31.9900
            49  O2a O    46.4800  -30.5900
            50  C1a C    46.4800  -31.9900
BOND        55
            1    26  27 1
            2    27  28 1
            3    28  29 2
            4    29  31 1
            5    30  26 1
            6    20  14 1
            7    14  15 1
            8    15  13 1
            9     2   3 1
            10    3   4 1
            11   30  31 1
            12   31  32 1
            13   32  33 1
            14   33  34 1
            15   34  30 1
            16    4   5 1
            17   15  35 1 #Down
            18    7  35 1 #Down
            19    5   6 1
            20   11  36 1 #Down
            21   16  17 1
            22   10  37 1 #Up
            23   17  18 1
            24   37  38 1
            25   18  19 1
            26   37  39 1
            27   19  21 1
            28   14  40 1 #Up
            29    7   8 1
            30   18  41 1 #Up
            31    8   9 1
            32   41  42 1
            33    9  10 1
            34   20  43 2
            35   21  22 1
            36   21  44 2
            37   22  24 1
            38   23  20 1
            39   10  11 1
            40   11  12 1
            41   12   7 1
            42   33  45 1 #Down
            43    1  45 1 #Down
            44   23  24 1
            45    5  46 1 #Up
            46   24  27 1
            47    4  47 1 #Down
            48   26  25 1
            49   25  23 2
            50    3  48 1 #Up
            51    6   1 1
            52    2  49 1 #Up
            53    1   2 1
            54   49  50 1
            55   13  16 1


entry: C15710
name: --- - Phoslactomycin B
formula: C25H40NO8P
kcf:
ATOM        35
            1   C1y C    38.4300  -29.4000
            2   C1x C    38.4300  -30.8000
            3   C1x C    39.6200  -31.5000
            4   C1x C    40.8800  -30.8000
            5   C1x C    40.8800  -29.4000
            6   C1x C    39.6200  -28.7000
            7   C2b C    37.2400  -28.7000
            8   C2b C    36.0500  -29.4000
            9   C2b C    36.0500  -30.8000
            10  C2b C    34.8600  -31.5000
            11  C1c C    33.6700  -30.8000
            12  C1b C    32.4800  -31.5000
            13  C1c C    31.2200  -30.8000
            14  C1d C    30.0300  -31.5000
            15  C2b C    28.8400  -30.8000
            16  C2b C    27.5800  -31.5000
            17  C1y C    26.3900  -30.8000
            18  O1a O    33.6700  -29.4000
            19  O2b O    31.2200  -29.4000
            20  C1y C    26.3900  -29.4000
            21  C2x C    25.2000  -28.7000
            22  C2x C    23.9400  -29.4000
            23  C7x C    23.9400  -30.8000
            24  O7x O    25.2000  -31.5000
            25  O7x O    22.7500  -31.5000
            26  C1b C    27.5800  -28.7000
            27  C1a C    27.5800  -27.3000
            28  C1b C    29.0500  -32.4800
            29  O1a O    31.0100  -32.4800
            30  C1b C    29.4000  -33.8100
            31  N1a N    28.4200  -34.7900
            32  P1b P    31.2200  -28.0000
            33  O3b O    31.2200  -26.6000
            34  O1c O    32.6200  -28.0000
            35  O1c O    29.8200  -28.0000
BOND        36
            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     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 2
            17   17  16 1 #Down
            18   11  18 1 #Up
            19   13  19 1 #Down
            20   17  20 1
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 1
            25   17  24 1
            26   23  25 2
            27   20  26 1 #Down
            28   26  27 1
            29   14  28 1 #Up
            30   14  29 1 #Down
            31   28  30 1
            32   30  31 1
            33   19  32 1
            34   32  33 2
            35   32  34 1
            36   32  35 1


entry: C15711
name: --- - Balhimycin
formula: C66H73Cl2N9O24
kcf:
ATOM        101
            1   C8x C    34.5800  -24.0100
            2   C8y C    34.5800  -25.4100
            3   C8x C    35.7000  -26.0400
            4   C8x C    36.9600  -25.4100
            5   C8y C    36.9600  -24.0100
            6   C8y C    35.7000  -23.3100
            7   C8x C    39.2700  -25.4100
            8   C8y C    39.2700  -24.0100
            9   O2x O    38.1500  -23.3100
            10  C8y C    40.5300  -26.0400
            11  C8x C    41.7200  -25.4100
            12  C8y C    41.7200  -24.0100
            13  C8y C    40.5300  -23.3100
            14  C8x C    44.1000  -25.4100
            15  C8y C    44.1000  -24.0100
            16  O2x O    42.9100  -23.3100
            17  C8x C    45.2900  -26.0400
            18  C8y C    46.4800  -25.4100
            19  C8x C    46.4800  -24.0100
            20  C8y C    45.2900  -23.3100
            21  C5x C    42.9100  -27.6500
            22  C1y C    44.1000  -28.3500
            23  N1x N    45.2900  -27.6500
            24  C1y C    40.5300  -27.6500
            25  N1x N    41.7200  -28.3500
            26  N1x N    38.1500  -27.6500
            27  C5x C    39.2700  -28.3500
            28  C5x C    35.7000  -27.6500
            29  C1y C    36.9600  -28.3500
            30  C1y C    33.3900  -26.0400
            31  C1y C    33.3900  -27.6500
            32  N1x N    34.5800  -28.3500
            33  C5x C    46.4800  -28.3500
            34  C1y C    47.6700  -27.6500
            35  C1y C    47.6700  -26.0400
            36  O1a O    48.8600  -25.4100
            37  X   Cl   45.2900  -21.9100
            38  O2a O    40.5300  -21.0000
            39  X   Cl   35.7000  -21.9100
            40  O2a O    32.2000  -25.4100
            41  C1y C    32.2000  -24.0100
            42  O2x O    33.3900  -23.3100
            43  C1y C    33.3900  -21.9100
            44  C5x C    32.2000  -21.2800
            45  C1z C    30.9400  -21.9100
            46  C1x C    30.9400  -23.3100
            47  C1a C    34.5800  -21.2800
            48  O5x O    32.2000  -19.8800
            49  C1a C    30.5900  -20.6500
            50  N1a N    29.6800  -22.2600
            51  N1b N    48.8600  -28.3500
            52  C5a C    50.1200  -27.6500
            53  C1c C    51.3100  -28.3500
            54  N1b N    52.4300  -27.6500
            55  C1a C    53.6900  -28.3500
            56  O5a O    50.1200  -26.2500
            57  O5x O    46.4800  -29.7500
            58  O5x O    42.9100  -26.2500
            59  O5x O    39.2700  -29.7500
            60  C8y C    36.9600  -29.7500
            61  C8x C    35.7700  -30.3800
            62  C8y C    35.7700  -31.7800
            63  C8y C    36.9600  -32.4800
            64  C8x C    38.1500  -31.7800
            65  C8x C    38.1500  -30.3800
            66  C8y C    34.6500  -32.4800
            67  O1a O    36.9600  -33.8800
            68  C8y C    33.4600  -31.7800
            69  C8x C    32.2000  -32.4800
            70  C8y C    32.2000  -33.8800
            71  C8x C    33.3900  -34.5100
            72  C8y C    34.6500  -33.8800
            73  C1y C    33.4600  -30.3800
            74  N1x N    32.2700  -29.7500
            75  C5x C    32.2700  -28.3500
            76  C6a C    31.1500  -31.5700
            77  O6a O    29.8200  -31.5700
            78  O6a O    31.1500  -32.9700
            79  O5x O    31.0100  -27.7200
            80  C1y C    41.7200  -20.3000
            81  O2x O    42.9100  -21.0000
            82  C1y C    44.1000  -20.3000
            83  C1y C    44.1000  -18.9000
            84  C1y C    42.9800  -18.2000
            85  C1y C    41.7200  -18.9000
            86  C1b C    45.2900  -21.0000
            87  O1a O    46.4800  -20.3000
            88  O1a O    45.2900  -18.2000
            89  O1a O    42.9800  -16.8700
            90  O1a O    40.5300  -18.2000
            91  O1a O    35.7700  -34.5100
            92  O1a O    31.0100  -34.5100
            93  C1b C    51.3100  -29.7500
            94  C1c C    50.1200  -30.3800
            95  C1a C    48.7200  -30.3800
            96  C1a C    50.1200  -31.7800
            97  C1b C    42.9800  -29.0500
            98  C5a C    42.9800  -30.3800
            99  O5a O    41.7900  -31.0800
            100 N1a N    44.1700  -31.0800
            101 O5x O    34.7200  -26.6700
BOND        110
            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 2
            8     8   9 1
            9     5   9 1
            10    7  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   14  15 2
            16   15  16 1
            17   12  16 1
            18   14  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   21  22 1
            24   22  23 1 #Up
            25   10  24 1
            26   24  25 1 #Up
            27   21  25 1
            28   26  27 1
            29   24  27 1
            30   28  29 1
            31   29  26 1 #Down
            32    2  30 1
            33   30  31 1
            34   31  32 1 #Down
            35   28  32 1
            36   23  33 1
            37   33  34 1
            38   34  35 1
            39   35  18 1
            40   35  36 1 #Up
            41   20  37 1
            42   13  38 1
            43    6  39 1
            44   30  40 1 #Down
            45   41  40 1 #Up
            46   41  42 1
            47   42  43 1
            48   43  44 1
            49   44  45 1
            50   45  46 1
            51   41  46 1
            52   43  47 1 #Down
            53   44  48 2
            54   45  49 1 #Up
            55   45  50 1 #Down
            56   34  51 1 #Up
            57   51  52 1
            58   52  53 1
            59   53  54 1 #Down
            60   54  55 1
            61   52  56 2
            62   33  57 2
            63   21  58 2
            64   27  59 2
            65   29  60 1
            66   60  61 1
            67   61  62 2
            68   62  63 1
            69   63  64 2
            70   64  65 1
            71   60  65 2
            72   62  66 1
            73   63  67 1
            74   66  68 2
            75   68  69 1
            76   69  70 2
            77   70  71 1
            78   71  72 2
            79   66  72 1
            80   68  73 1
            81   73  74 1
            82   74  75 1
            83   75  31 1
            84   73  76 1 #Up
            85   76  77 1
            86   76  78 2
            87   75  79 2
            88   80  38 1 #Up
            89   80  81 1
            90   81  82 1
            91   82  83 1
            92   83  84 1
            93   84  85 1
            94   80  85 1
            95   82  86 1 #Up
            96   86  87 1
            97   83  88 1 #Down
            98   84  89 1 #Up
            99   85  90 1 #Down
            100  72  91 1
            101  70  92 1
            102  53  93 1
            103  93  94 1
            104  94  95 1
            105  94  96 1
            106  97  98 1
            107  22  97 1
            108  98  99 2
            109  98 100 1
            110  28 101 2


