# compounds

entry: C12644
name: --- - Pelargonidin 3-O-rutinoside
formula: C27H31O14
kcf:
ATOM        41
            1   C8y C    22.7693  -49.2829
            2   C8y C    22.7658  -50.1036
            3   C8y C    23.4831  -48.8794
            4   O2x O    22.0658  -48.8656 #+
            5   C8x C    22.0589  -50.5070
            6   O2a O    23.5693  -50.5622
            7   C8x C    24.1831  -49.2932
            8   C8x C    23.4831  -48.0656
            9   C8y C    21.3520  -49.2760
            10  C8y C    21.3486  -50.1001
            11  C1y C    24.3589  -51.0932
            12  C8x C    24.8900  -48.8898
            13  C8x C    24.1934  -47.6622
            14  C8x C    20.6417  -48.8622
            15  C8y C    20.6417  -50.5036
            16  O2x O    24.3314  -51.9105
            17  C1y C    25.0831  -50.7105
            18  C8y C    24.8969  -48.0760
            19  C8y C    19.9314  -49.2760
            20  C8x C    19.9314  -50.1001
            21  O1a O    20.6417  -51.3277
            22  C1y C    25.0245  -52.3449
            23  C1y C    25.7762  -51.1449
            24  O1a O    25.1141  -49.8967
            25  O1a O    25.6072  -47.6691
            26  O1a O    19.2210  -48.8622
            27  C1b C    24.9934  -53.1587
            28  C1y C    25.7452  -51.9622
            29  O1a O    26.4969  -50.7622
            30  O2a O    24.3107  -53.5380
            31  O1a O    26.4348  -52.4001
            32  C1y C    23.4934  -53.0346
            33  C1y C    22.7727  -53.4139
            34  O2x O    23.5245  -52.2174
            35  C1y C    22.0865  -52.9794
            36  O1a O    22.7451  -54.2277
            37  C1y C    22.8314  -51.7829
            38  C1y C    22.1141  -52.1691
            39  O1a O    21.3624  -53.3656
            40  C1a C    22.8624  -50.9656
            41  O1a O    21.4176  -51.7346
BOND        45
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10   11   6 1 #Up
            11    7  12 1
            12    8  13 2
            13    9  14 1
            14   10  15 1
            15   11  16 1
            16   11  17 1
            17   12  18 2
            18   14  19 2
            19   15  20 2
            20   15  21 1
            21   16  22 1
            22   17  23 1
            23   17  24 1 #Down
            24   18  25 1
            25   19  26 1
            26   22  27 1 #Up
            27   22  28 1
            28   23  29 1 #Up
            29   27  30 1
            30   28  31 1 #Down
            31   32  30 1 #Up
            32   32  33 1
            33   32  34 1
            34   33  35 1
            35   33  36 1 #Down
            36   34  37 1
            37   35  38 1
            38   35  39 1 #Down
            39   37  40 1 #Down
            40   38  41 1 #Up
            41    9  10 2
            42   13  18 1
            43   19  20 1
            44   23  28 1
            45   37  38 1


entry: C12645
formula: C33H41O19
name:
--- 
- Pelargonidin 3-O-rutinoside 5-O-beta-D-glucoside
- Pelargonidin 3-rutinoside-5-glucopyranoside

kcf:
ATOM        52
            1   C8y C     0.1443   -1.4829
            2   C8y C     0.1408   -2.3036
            3   C8y C     0.8581   -1.0794
            4   O2x O    -0.5592   -1.0656 #+
            5   C8x C    -0.5661   -2.7070
            6   O2a O     0.9443   -2.7622
            7   C8x C     1.5581   -1.4932
            8   C8x C     0.8581   -0.2656
            9   C8y C    -1.2730   -1.4760
            10  C8y C    -1.2764   -2.3001
            11  C1y C     1.7339   -3.2932
            12  C8x C     2.2650   -1.0898
            13  C8x C     1.5684    0.1378
            14  C8x C    -1.9833   -1.0622
            15  C8y C    -1.9833   -2.7036
            16  O2x O     1.7064   -4.1105
            17  C1y C     2.4581   -2.9105
            18  C8y C     2.2719   -0.2760
            19  C8y C    -2.6936   -1.4760
            20  C8x C    -2.6936   -2.3001
            21  O2a O    -1.9833   -3.5277
            22  C1y C     2.3995   -4.5449
            23  C1y C     3.1512   -3.3449
            24  O1a O     2.4891   -2.0967
            25  O1a O     2.9822    0.1309
            26  O1a O    -3.4040   -1.0622
            27  C1b C     2.3684   -5.3587
            28  C1y C     3.1202   -4.1622
            29  O1a O     3.8719   -2.9622
            30  O2a O     1.6857   -5.7380
            31  O1a O     3.8098   -4.6001
            32  C1y C     0.8684   -5.2346
            33  C1y C     0.1477   -5.6139
            34  O2x O     0.8995   -4.4174
            35  C1y C    -0.5385   -5.1794
            36  O1a O     0.1201   -6.4277
            37  C1y C     0.2064   -3.9829
            38  C1y C    -0.5109   -4.3691
            39  O1a O    -1.2626   -5.5656
            40  C1a C     0.2374   -3.1656
            41  O1a O    -1.2074   -3.9346
            42  C1y C    -2.6978   -3.9402
            43  O2x O    -3.4084   -3.5271
            44  C1y C    -4.1229   -3.9396
            45  C1y C    -4.1229   -4.7646
            46  C1y C    -3.4084   -5.1771
            47  C1y C    -2.6940   -4.7646
            48  O1a O    -1.9786   -5.1754
            49  O1a O    -3.4084   -6.0021
            50  O1a O    -4.8374   -5.1771
            51  C1b C    -4.8374   -3.5271
            52  O1a O    -5.5519   -3.9396
BOND        57
            1     7  12 1
            2     8  13 2
            3     9  14 1
            4    10  15 1
            5    11  16 1
            6    11  17 1
            7    12  18 2
            8    14  19 2
            9    15  20 2
            10   15  21 1
            11   16  22 1
            12   17  23 1
            13   17  24 1 #Down
            14   18  25 1
            15   19  26 1
            16   22  27 1 #Up
            17   22  28 1
            18   23  29 1 #Up
            19   27  30 1
            20   28  31 1 #Down
            21   32  30 1 #Up
            22   32  33 1
            23   32  34 1
            24   33  35 1
            25   33  36 1 #Down
            26   34  37 1
            27   35  38 1
            28   35  39 1 #Down
            29   37  40 1 #Down
            30   38  41 1 #Up
            31    9  10 2
            32   13  18 1
            33   19  20 1
            34   23  28 1
            35   37  38 1
            36   42  21 1 #Up
            37    1   2 1
            38    1   3 1
            39    1   4 2
            40    2   5 2
            41    2   6 1
            42   42  43 1
            43   43  44 1
            44   44  45 1
            45   45  46 1
            46   46  47 1
            47   47  42 1
            48    3   7 2
            49   47  48 1 #Down
            50    3   8 1
            51   46  49 1 #Up
            52    4   9 1
            53   45  50 1 #Down
            54    5  10 1
            55   44  51 1 #Up
            56   11   6 1 #Up
            57   51  52 1


entry: C12646
name: --- - Cyanidin 3-O-rutinoside 5-O-beta-D-glucoside
formula: C33H41O20
comment: see also: [CPD:C04787]
kcf:
ATOM        53
            1   C8y C    14.8401   -1.4829
            2   C8y C    14.8366   -2.3036
            3   C8y C    15.5539   -1.0794
            4   O2x O    14.1366   -1.0656 #+
            5   C8x C    14.1297   -2.7070
            6   O2a O    15.6401   -2.7622
            7   C8x C    16.2539   -1.4932
            8   C8x C    15.5539   -0.2656
            9   C8y C    13.4228   -1.4760
            10  C8y C    13.4194   -2.3001
            11  C1y C    16.4297   -3.2932
            12  C8y C    16.9608   -1.0898
            13  C8x C    16.2642    0.1378
            14  C8x C    12.7125   -1.0622
            15  C8y C    12.7125   -2.7036
            16  O2x O    16.4022   -4.1105
            17  C1y C    17.1539   -2.9105
            18  C8y C    16.9677   -0.2760
            19  C8y C    12.0022   -1.4760
            20  C8x C    12.0022   -2.3001
            21  O2a O    12.7125   -3.5277
            22  C1y C    17.0953   -4.5449
            23  C1y C    17.8470   -3.3449
            24  O1a O    17.1849   -2.0967
            25  O1a O    17.6780    0.1309
            26  O1a O    11.2918   -1.0622
            27  C1b C    17.0642   -5.3587
            28  C1y C    17.8160   -4.1622
            29  O1a O    18.5677   -2.9622
            30  O2a O    16.3815   -5.7380
            31  O1a O    18.5056   -4.6001
            32  C1y C    15.5642   -5.2346
            33  C1y C    14.8435   -5.6139
            34  O2x O    15.5953   -4.4174
            35  C1y C    14.1573   -5.1794
            36  O1a O    14.8159   -6.4277
            37  C1y C    14.9022   -3.9829
            38  C1y C    14.1849   -4.3691
            39  O1a O    13.4332   -5.5656
            40  C1a C    14.9332   -3.1656
            41  O1a O    13.4884   -3.9346
            42  C1y C    11.9981   -3.9402
            43  O2x O    11.2874   -3.5271
            44  C1y C    10.5729   -3.9396
            45  C1y C    10.5729   -4.7646
            46  C1y C    11.2874   -5.1771
            47  C1y C    12.0019   -4.7646
            48  O1a O    12.7173   -5.1754
            49  O1a O    11.2874   -6.0021
            50  O1a O     9.8584   -5.1771
            51  C1b C     9.8584   -3.5271
            52  O1a O     9.1440   -3.9396
            53  O1a O    17.6725   -1.5071
BOND        58
            1     8  13 2
            2     9  14 1
            3    10  15 1
            4    11  16 1
            5    11  17 1
            6    12  18 2
            7    14  19 2
            8    15  20 2
            9    15  21 1
            10   16  22 1
            11   17  23 1
            12   17  24 1 #Down
            13   18  25 1
            14   19  26 1
            15   22  27 1 #Up
            16   22  28 1
            17   23  29 1 #Up
            18   27  30 1
            19   28  31 1 #Down
            20   32  30 1 #Up
            21   32  33 1
            22   32  34 1
            23   33  35 1
            24   33  36 1 #Down
            25   34  37 1
            26   35  38 1
            27   35  39 1 #Down
            28   37  40 1 #Down
            29   38  41 1 #Up
            30    9  10 2
            31   13  18 1
            32   19  20 1
            33   23  28 1
            34   37  38 1
            35   42  21 1 #Up
            36    1   2 1
            37    1   3 1
            38    1   4 2
            39    2   5 2
            40    2   6 1
            41   42  43 1
            42   43  44 1
            43   44  45 1
            44   45  46 1
            45   46  47 1
            46   47  42 1
            47    3   7 2
            48   47  48 1 #Down
            49    3   8 1
            50   46  49 1 #Up
            51    4   9 1
            52   45  50 1 #Down
            53    5  10 1
            54   44  51 1 #Up
            55   11   6 1 #Up
            56   51  52 1
            57    7  12 1
            58   12  53 1


entry: C12647
name: --- - Salvianin
formula: C42H41O24
kcf:
ATOM        66
            1   C1b C     5.6965  -34.4762
            2   O7a O     4.9786  -34.8900
            3   C7a C     4.9707  -35.7167
            4   C2b C     4.2482  -36.1265
            5   O7a O     5.6853  -36.1401
            6   C2b C     4.2415  -36.9542
            7   C8y C     3.5196  -37.3609
            8   C8x C     2.8126  -36.9412
            9   C8x C     2.0907  -37.3480
            10  C8y C     2.0841  -38.1771
            11  C8y C     2.7993  -38.5995
            12  C8x C     3.5171  -38.1886
            13  O1a O     1.3621  -38.5880
            14  C1y C     0.7680  -33.2350
            15  O2x O     0.0517  -32.8220
            16  C1y C    -0.6670  -33.2345
            17  C1y C    -0.6670  -34.0636
            18  C1y C     0.0517  -34.4803
            19  C1y C     0.7703  -34.0636
            20  O1a O     1.4895  -34.4793
            21  O7a O     0.0517  -35.3095
            22  O1a O    -1.3856  -34.4803
            23  C1b C    -1.3856  -32.8220
            24  C8y C     3.5426  -30.7347
            25  C8y C     3.5391  -31.5664
            26  C8y C     4.2675  -30.3209
            27  O2x O     2.8288  -30.3140 #+
            28  O2a O     4.1950  -31.9464
            29  C8x C     2.8219  -31.9809
            30  C8x C     4.9889  -30.7381
            31  C8x C     4.2675  -29.4857
            32  C8y C     2.1040  -30.7278
            33  C1y C     4.9751  -32.4016
            34  C8y C     2.1005  -31.5595
            35  C8x C     5.7137  -30.3243
            36  C8x C     4.9924  -29.0677
            37  C8x C     1.3825  -30.3106
            38  O2x O     4.9751  -33.2299
            39  C1y C     5.6965  -31.9878
            40  C8y C     1.3825  -31.9775
            41  C8y C     5.7171  -29.4891
            42  C8y C     0.6611  -30.7278
            43  C1y C     5.6965  -33.6478
            44  C1y C     6.4110  -32.4016
            45  O1a O     5.6965  -31.1595
            46  C8x C     0.6611  -31.5595
            47  O1a O     6.4351  -29.0746
            48  O1a O    -0.0568  -30.3175
            49  C1y C     6.4110  -33.2299
            50  O1a O     7.1324  -31.9878
            51  O1a O     7.1324  -33.6444
            52  O2a O     1.3834  -32.8067
            53  O7a O    -2.1001  -33.2344
            54  O1a O     2.7937  -39.4244
            55  C7a C    -2.8145  -32.8218
            56  C1b C    -3.5290  -33.2342
            57  O7a O    -2.8144  -31.9968
            58  C6a C    -4.2434  -32.8216
            59  O6a O    -4.9580  -33.2340
            60  O6a O    -4.2433  -31.9966
            61  C7a C    -0.6627  -35.7220
            62  O7a O    -0.6627  -36.5470
            63  C1b C    -1.3772  -35.3095
            64  C6a C    -2.0917  -35.7220
            65  O6a O    -2.8062  -35.3095
            66  O6a O    -2.0917  -36.5470
BOND        71
            1    12   7 1
            2    30  35 1
            3    31  36 2
            4    32  37 1
            5    33  38 1
            6    33  39 1
            7    34  40 1
            8    35  41 2
            9    37  42 2
            10   38  43 1
            11   39  44 1
            12   39  45 1 #Down
            13   40  46 2
            14   41  47 1
            15   42  48 1
            16   43  49 1
            17   43   1 1 #Up
            18   44  50 1 #Up
            19   49  51 1 #Down
            20   32  34 2
            21   36  41 1
            22   42  46 1
            23   44  49 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   25  29 2
            29   26  30 2
            30   26  31 1
            31   27  32 1
            32   33  28 1 #Up
            33   29  34 1
            34   19  20 1 #Down
            35   40  52 1
            36   18  21 1 #Up
            37   17  22 1 #Down
            38   16  23 1 #Up
            39   14  15 1
            40   15  16 1
            41   16  17 1
            42   17  18 1
            43   18  19 1
            44   19  14 1
            45   14  52 1 #Up
            46   23  53 1
            47   11  54 1
            48   10  13 1
            49   53  55 1
            50    6   7 1
            51   55  56 1
            52    1   2 1
            53   55  57 2
            54    2   3 1
            55   56  58 1
            56    3   4 1
            57   58  59 2
            58    3   5 2
            59   58  60 1
            60    4   6 2
            61   21  61 1
            62    7   8 2
            63   61  62 2
            64    8   9 1
            65   61  63 1
            66    9  10 2
            67   63  64 1
            68   10  11 1
            69   64  65 2
            70   11  12 2
            71   64  66 1


entry: C12649
name: --- - Citric acid monohydrate
formula: C6H8O7. H2O
kcf:
ATOM        14
            1   O0  O    24.7212  -16.2585
            2   C1d C    21.0136  -15.0084
            3   C1b C    19.8023  -15.7046
            4   C1b C    22.2248  -15.6987
            5   C6a C    21.7040  -13.7912
            6   O1a O    20.3054  -13.7912
            7   C6a C    18.5968  -15.0141
            8   C6a C    22.2131  -17.0973
            9   O6a O    20.9959  -12.5741
            10  O6a O    23.1084  -13.7912
            11  O6a O    17.3857  -15.7163
            12  O6a O    18.5851  -13.6157
            13  O6a O    23.4244  -17.7995
            14  O6a O    20.9959  -17.7935
BOND        12
            1     2   3 1
            2     2   4 1
            3     2   5 1
            4     2   6 1
            5     3   7 1
            6     4   8 1
            7     5   9 1
            8     5  10 2
            9     7  11 1
            10    7  12 2
            11    8  13 1
            12    8  14 2


entry: C12650
formula: C15H24FN3O6
name:
--- 
- Capecitabine
- (1-(5-Deoxy-beta-D-ribofuranosyl)-5-fluoro-1,2-dihydro-2-oxo-4- pyrimidinyl)-carbamic acid pentyl ester

kcf:
ATOM        25
            1   C1y C    18.2157  -16.0605
            2   C1y C    19.6209  -16.0605
            3   C1y C    20.0551  -14.7241
            4   O2x O    18.9183  -13.8981
            5   C1y C    17.7814  -14.7241
            6   C1a C    16.4569  -14.2937
            7   N1y N    21.3796  -14.2937
            8   O1a O    17.3897  -17.1974
            9   O1a O    20.4468  -17.1974
            10  C5x C    21.3796  -12.8885
            11  C1x C    22.5966  -14.9963
            12  C1y C    23.8136  -14.2937
            13  C2y C    23.8136  -12.8885
            14  N2x N    22.5966  -12.1858
            15  O5x O    20.1655  -12.1876
            16  N1b N    25.0430  -12.1784
            17  X   F    25.0522  -15.0088
            18  C7a C    26.2586  -12.8800
            19  O7a O    27.4424  -12.1963
            20  O7a O    26.2592  -14.3036
            21  C1b C    28.6424  -12.8891
            22  C1b C    29.8339  -12.2009
            23  C1b C    31.0300  -12.8914
            24  C1b C    32.2235  -12.2021
            25  C1a C    33.4184  -12.8920
BOND        26
            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     3   7 1 #Up
            8     1   8 1 #Down
            9     2   9 1 #Down
            10    7  10 1
            11    7  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 2
            15   10  14 1
            16   10  15 2
            17   13  16 1
            18   12  17 1
            19   16  18 1
            20   18  19 1
            21   18  20 2
            22   19  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1


entry: C12651
name: --- - Phenylpropanolamine hydrochloride
formula: C9H13NO. HCl
kcf:
ATOM        12
            1   X   Cl   28.7533  -19.4467
            2   C8y C    22.8902  -19.5582
            3   C1c C    24.1000  -18.8661
            4   C8x C    22.8902  -20.9602
            5   C8x C    21.6804  -18.8661
            6   C1c C    24.1000  -17.4642
            7   O1a O    25.3158  -19.5582
            8   C8x C    21.6804  -21.6639
            9   C8x C    20.4647  -19.5582
            10  C1a C    22.8902  -16.7603
            11  N1a N    25.3158  -16.7603
            12  C8x C    20.4647  -20.9602
BOND        11
            1     3   2 1 #Up
            2     2   4 1
            3     2   5 2
            4     3   6 1
            5     3   7 1
            6     4   8 2
            7     5   9 1
            8     6  10 1
            9     6  11 1 #Up
            10    8  12 1
            11    9  12 2


entry: C12656
name: --- - Paramethasone acetate
formula: C24H31FO6
kcf:
ATOM        31
            1   C1y C    24.4451  -21.6874
            2   C1y C    25.6855  -21.0149
            3   C1y C    23.2740  -20.9975
            4   C1x C    24.4451  -23.0439
            5   C1z C    25.7035  -19.6642
            6   C1x C    28.0280  -20.9743
            7   C1z C    22.0972  -21.6757
            8   C1y C    23.2156  -19.6468
            9   C1y C    23.2624  -23.7163
            10  C1z C    26.8103  -19.0033
            11  C1x C    24.4683  -18.9744
            12  C1a C    25.7261  -18.3135
            13  C1y C    27.9754  -19.6933
            14  C2y C    22.0915  -23.0323
            15  C2x C    20.9204  -20.9917
            16  C1a C    22.0220  -20.3714
            17  O1a O    22.1147  -18.9569
            18  X   F    23.2567  -25.0844
            19  C5a C    26.8275  -17.2240
            20  O1a O    27.9291  -18.1745
            21  C1a C    29.4361  -19.3454
            22  C2x C    20.9204  -23.7104
            23  C2x C    19.7380  -21.6757
            24  C1b C    28.0159  -16.5631
            25  O5a O    25.6567  -16.5341
            26  C5x C    19.7380  -23.0323
            27  O7a O    29.1811  -17.2529
            28  O5x O    18.5669  -23.7104
            29  C7a C    30.3899  -16.5725
            30  C1a C    31.5833  -17.2790
            31  O7a O    30.4050  -15.1856
BOND        34
            1     1   4 1
            2     2   5 1
            3     2   6 1
            4     3   7 1
            5     3   8 1
            6     4   9 1
            7     5  10 1
            8     5  11 1
            9     5  12 1 #Up
            10    6  13 1
            11    7  14 1
            12    7  15 1
            13    7  16 1 #Up
            14    8  17 1 #Up
            15    9  18 1 #Down
            16   10  19 1 #Up
            17   10  20 1 #Down
            18   13  21 1 #Down
            19   14  22 2
            20   15  23 2
            21   19  24 1
            22   19  25 2
            23   22  26 1
            24   24  27 1
            25   26  28 2
            26    8  11 1
            27    9  14 1
            28   10  13 1
            29   23  26 1
            30   27  29 1
            31    1   2 1
            32   29  30 1
            33    1   3 1
            34   29  31 2


entry: C12661
name: --- - Pantethine
formula: C22H42N4O8S2
kcf:
ATOM        36
            1   C1b C    11.0019  -19.7612
            2   C1d C    12.2104  -20.4538
            3   C1c C    13.4190  -19.7541
            4   C5a C    14.6275  -20.4467
            5   N1b N    15.8361  -19.7470
            6   C1b C    17.0446  -20.4397
            7   C1b C    18.2531  -19.7400
            8   C5a C    19.4617  -20.4326
            9   N1b N    20.6702  -19.7329
            10  C1b C    21.8787  -20.4255
            11  C1b C    23.0873  -19.7258
            12  O1a O    10.9948  -18.3619
            13  O1a O    13.4119  -18.3548
            14  C1a C    10.9948  -21.1464
            15  C1a C    13.2790  -21.1535
            16  O5a O    14.6204  -21.8460
            17  O5a O    19.4545  -21.8320
            18  S3a S    24.3000  -20.4241
            19  S3a S    25.6952  -20.4185
            20  C1b C    27.0521  -19.7612
            21  C1b C    28.2606  -20.4609
            22  N1b N    29.4692  -19.7612
            23  C5a C    30.6777  -20.4609
            24  C1b C    31.8863  -19.7612
            25  C1b C    33.0948  -20.4609
            26  N1b N    34.3033  -19.7612
            27  C5a C    35.5119  -20.4609
            28  C1c C    36.7204  -19.7612
            29  C1d C    37.9289  -20.4609
            30  C1b C    39.1375  -19.7612
            31  O5a O    30.6706  -21.8603
            32  O5a O    35.5047  -21.8603
            33  O1a O    36.7833  -18.3619
            34  O1a O    39.1303  -18.3619
            35  C1a C    36.7133  -21.1535
            36  C1a C    39.1375  -21.1606
BOND        35
            1     4   5 1
            2    18  19 1
            3     9  10 1
            4     2   3 1
            5    20  21 1
            6    10  11 1
            7    21  22 1
            8     5   6 1
            9    22  23 1
            10    1  12 1
            11   23  24 1
            12    1   2 1
            13   24  25 1
            14    3  13 1
            15   25  26 1
            16    6   7 1
            17   26  27 1
            18    2  14 1
            19   27  28 1
            20    3   4 1
            21   28  29 1
            22    2  15 1
            23   29  30 1
            24    7   8 1
            25   23  31 2
            26    4  16 2
            27   27  32 2
            28   28  33 1
            29    8  17 2
            30   30  34 1
            31    8   9 1
            32   29  35 1
            33   11  18 1
            34   29  36 1
            35   19  20 1


entry: C12662
name: --- - Leucomycin A3 - Josamycin
formula: C42H69NO15
kcf:
ATOM        58
            1   C1y C    28.8525  -21.3205
            2   C1y C    29.9591  -21.9679
            3   O2a O    27.7503  -21.9679
            4   C1y C    28.8525  -20.0492
            5   C1y C    31.0779  -21.3205
            6   N1c N    29.9591  -23.2460
            7   C1y C    26.6494  -22.6041
            8   O2x O    29.9591  -19.4130
            9   C1a C    27.7561  -19.4130
            10  C1y C    31.0779  -20.0492
            11  O1a O    32.1857  -21.9679
            12  C1a C    31.0666  -23.8811
            13  C1a C    28.8582  -23.8811
            14  C1x C    26.6494  -23.8754
            15  O2x O    25.5305  -21.9679
            16  O2a O    33.3097  -17.2385
            17  C1z C    25.5305  -24.5227
            18  C1y C    24.4239  -22.6041
            19  C1y C    29.8973  -13.5819
            20  C1y C    24.4239  -23.8754
            21  C1a C    24.6677  -25.7434
            22  O1a O    26.4284  -25.9025
            23  C1a C    23.3276  -21.9679
            24  C1y C    29.8918  -12.2701
            25  C1y C    28.8372  -14.2465
            26  O7a O    23.3276  -24.5227
            27  C1x C    28.7503  -11.6283
            28  C1b C    30.9870  -11.6226
            29  C1y C    28.8429  -15.6264
            30  O2a O    27.7238  -13.6158
            31  C1y C    28.7503  -10.3402
            32  C4a C    32.1003  -12.2533
            33  C1x C    27.6314  -16.2170
            34  C1y C    27.6256   -9.7040
            35  C1a C    29.8512   -9.6984
            36  O4a O    33.2012  -11.6057
            37  C7x C    26.4727  -15.5752
            38  C2x C    26.5247  -10.3402
            39  O1a O    27.6256   -8.4335
            40  O7x O    25.3155  -16.2115
            41  O7x O    26.4727  -14.2972
            42  C2x C    26.5247  -11.6283
            43  C1y C    24.1740  -15.5176
            44  C2x C    25.3945  -12.2701
            45  C1x C    24.1572  -14.1662
            46  C1a C    23.0494  -16.1312
            47  C2x C    25.3775  -13.5650
            48  C1a C    27.7134  -12.3437
            49  C7a C    22.2251  -23.8973
            50  C1b C    21.1286  -24.5447
            51  O7a O    22.2824  -22.6312
            52  C1c C    20.0262  -23.9260
            53  C1a C    18.9391  -24.5714
            54  C1a C    20.0107  -22.6621
            55  O7a O    29.9347  -16.2960
            56  C7a C    29.9359  -17.6450
            57  O7a O    31.1047  -18.3184
            58  C1a C    28.7683  -18.3204
BOND        60
            1    10  16 1 #Up
            2    14  17 1
            3    15  18 1
            4    19  16 1 #Down
            5    17  20 1
            6    17  21 1 #Down
            7    17  22 1 #Up
            8    18  23 1 #Down
            9    19  24 1
            10   19  25 1
            11   20  26 1 #Up
            12   24  27 1
            13   24  28 1 #Down
            14   25  29 1
            15   25  30 1 #Down
            16   27  31 1
            17   28  32 1
            18   29  33 1
            19   31  34 1
            20   31  35 1 #Down
            21   32  36 2
            22   33  37 1
            23   34  38 1
            24   34  39 1 #Down
            25   37  40 1
            26   37  41 2
            27   38  42 2
            28   40  43 1
            29   42  44 1
            30   43  45 1
            31   43  46 1 #Down
            32   44  47 2
            33    8  10 1
            34   18  20 1
            35   45  47 1
            36   30  48 1
            37    1   2 1
            38   26  49 1
            39    1   3 1 #Down
            40   49  50 1
            41    1   4 1
            42   49  51 2
            43    2   5 1
            44   50  52 1
            45    2   6 1 #Up
            46    7   3 1 #Up
            47    4   8 1
            48    4   9 1 #Up
            49    5  10 1
            50    5  11 1 #Down
            51   52  53 1
            52    6  12 1
            53   52  54 1
            54   29  55 1 #Down
            55    6  13 1
            56   55  56 1
            57    7  14 1
            58   56  57 2
            59    7  15 1
            60   56  58 1


entry: C12666
name: --- - Prednisolone sodium succinate
formula: C25H31O8. Na
kcf:
ATOM        34
            1   C1y C    20.8705  -19.8507
            2   C1y C    19.6778  -20.4930
            3   C1z C    20.8705  -18.4746
            4   C1x C    23.2558  -19.8507
            5   C1y C    18.5310  -19.8049
            6   C1x C    19.6778  -21.8691
            7   C1z C    22.0632  -17.8324
            8   C1x C    19.7237  -17.7865
            9   C1x C    23.2558  -18.5205
            10  C1z C    17.3383  -20.4930
            11  C1y C    18.5310  -18.4746
            12  C1x C    18.4851  -22.5571
            13  C5a C    22.0632  -16.1117
            14  C2y C    17.3383  -21.8691
            15  C2x C    16.1457  -19.8049
            16  O1a O    17.3383  -17.7865
            17  C1b C    23.2100  -15.4236
            18  O5a O    20.8705  -15.4236
            19  C2x C    16.1457  -22.5571
            20  C2x C    14.9990  -20.4930
            21  O7a O    24.4025  -16.1117
            22  C5x C    14.9990  -21.8691
            23  C7a C    25.5493  -15.4236
            24  O5x O    13.8063  -22.5571
            25  C1b C    26.7420  -16.1117
            26  O7a O    25.5493  -14.0475
            27  C1b C    27.9347  -15.4236
            28  C6a C    29.1273  -16.1117
            29  O0  O    30.2741  -15.4236 #-
            30  O6a O    29.1273  -17.4878
            31  C1a C    20.8705  -17.0965
            32  C1a C    17.3383  -19.1148
            33  O1a O    23.2566  -17.1433
            34  Z   Na   32.3400  -15.4700 #-
BOND        36
            1     3   7 1
            2     3   8 1
            3     4   9 1
            4     5  10 1
            5     5  11 1
            6     6  12 1
            7     7  13 1 #Up
            8    10  14 1
            9    10  15 1
            10   11  16 1 #Up
            11   13  17 1
            12   13  18 2
            13   14  19 2
            14   15  20 2
            15   17  21 1
            16   19  22 1
            17   21  23 1
            18   22  24 2
            19   23  25 1
            20   23  26 2
            21    7   9 1
            22    8  11 1
            23   12  14 1
            24   20  22 1
            25    1   2 1
            26   25  27 1
            27    1   3 1
            28   27  28 1
            29    1   4 1
            30   28  29 1
            31    2   5 1
            32   28  30 2
            33    2   6 1
            34    3  31 1 #Up
            35   10  32 1 #Up
            36    7  33 1 #Down


entry: C12667
formula: C27H30O17
name:
--- 
- Quercetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside
- Baimaside
- Quercetin 3-beta-D-sophoroside
- Quercetin 3-O-sophoroside
- QUOSP

kcf:
ATOM        44
            1   O2x O    -1.4224  -26.3032
            2   C1y C    -1.4224  -27.1282
            3   C1y C    -0.7062  -27.5407
            4   C1y C     0.0058  -27.1282
            5   C1y C     0.0058  -26.3032
            6   C1y C    -0.7062  -25.8907
            7   O2a O    -0.7051  -25.0657
            8   C1b C    -2.1366  -27.5411
            9   O1a O     0.7206  -27.5402
            10  O2a O     0.7206  -25.8912
            11  O1a O    -0.7051  -28.3657
            12  C1y C     1.4348  -26.3043
            13  O2x O     1.4309  -27.1281
            14  C1y C     2.1451  -27.5411
            15  C1y C     2.8598  -27.1292
            16  C1y C     2.8604  -26.3042
            17  C1y C     2.1463  -25.8911
            18  C1b C     2.1444  -28.3661
            19  O1a O     1.4297  -28.7781
            20  O1a O     3.5740  -27.5422
            21  O1a O     3.5752  -25.8922
            22  O1a O     2.1456  -25.0661
            23  O1a O    -2.1362  -28.3661
            24  C8y C    -1.4120  -23.8278
            25  C8y C    -1.4154  -24.6519
            26  C8y C    -0.6982  -23.4175
            27  O2x O    -2.1258  -23.4106
            28  C8y C    -2.1327  -25.0623
            29  C8x C    -0.6947  -22.5933
            30  C8x C     0.0122  -23.8347
            31  C8y C    -2.8430  -23.8209
            32  C8y C    -2.8464  -24.6450
            33  O5x O    -2.1361  -25.8864
            34  C8x C     0.0191  -22.1830
            35  C8y C     0.7294  -23.4244
            36  C8x C    -3.5533  -23.4071
            37  C8y C    -3.5533  -25.0588
            38  C8y C     0.7329  -22.6002
            39  C8y C    -4.2706  -23.8209
            40  C8x C    -4.2706  -24.6450
            41  O1a O    -3.5533  -25.8830
            42  O1a O     1.4501  -22.1899
            43  O1a O    -4.9844  -23.4071
            44  O1a O     1.4422  -23.8399
BOND        48
            1     5   6 1
            2    12  10 1 #Up
            3     6   1 1
            4     6   7 1 #Up
            5     1   2 1
            6     2   8 1 #Up
            7    12  13 1
            8    13  14 1
            9    14  15 1
            10   15  16 1
            11   16  17 1
            12   17  12 1
            13    2   3 1
            14   14  18 1 #Up
            15    4   9 1 #Up
            16   18  19 1
            17    3   4 1
            18   15  20 1 #Down
            19    5  10 1 #Down
            20   16  21 1 #Up
            21    4   5 1
            22   17  22 1 #Down
            23    3  11 1 #Down
            24    8  23 1
            25   24  25 2
            26   24  26 1
            27   24  27 1
            28   25  28 1
            29   25   7 1
            30   26  29 1
            31   26  30 2
            32   27  31 1
            33   28  32 1
            34   28  33 2
            35   29  34 2
            36   30  35 1
            37   31  36 2
            38   32  37 2
            39   34  38 1
            40   36  39 1
            41   37  40 1
            42   37  41 1
            43   38  42 1
            44   39  43 1
            45   31  32 1
            46   35  38 2
            47   39  40 2
            48   35  44 1


entry: C12668
formula: C33H40O22
name:
--- 
- Quercetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside
- Quercetin 3-sophorotrioside

kcf:
ATOM        55
            1   O2x O    12.8109  -25.5782
            2   C1y C    12.8109  -26.4032
            3   C1y C    13.5271  -26.8157
            4   C1y C    14.2391  -26.4032
            5   C1y C    14.2391  -25.5782
            6   C1y C    13.5271  -25.1657
            7   O2a O    13.5282  -24.3407
            8   C1b C    12.0967  -26.8161
            9   O1a O    14.9539  -26.8152
            10  O2a O    14.9539  -25.1662
            11  O1a O    13.5282  -27.6407
            12  C1y C    15.6681  -25.5793
            13  O2x O    15.6642  -26.4031
            14  C1y C    16.3784  -26.8161
            15  C1y C    17.0931  -26.4042
            16  C1y C    17.0937  -25.5792
            17  C1y C    16.3796  -25.1661
            18  C1b C    16.3777  -27.6411
            19  O1a O    15.6630  -28.0531
            20  O1a O    17.8073  -26.8172
            21  O1a O    17.8085  -25.1672
            22  O2a O    16.3789  -24.3411
            23  O1a O    12.0971  -27.6411
            24  C1y C    17.0930  -23.9280
            25  O2x O    17.8062  -24.3414
            26  C1y C    18.5203  -23.9283
            27  C1y C    18.5196  -23.1033
            28  C1y C    17.8047  -22.6914
            29  C1y C    17.0906  -23.1045
            30  C1b C    19.2351  -24.3402
            31  O1a O    19.2358  -25.1652
            32  O1a O    19.2337  -22.6902
            33  O1a O    17.8040  -21.8664
            34  O1a O    16.3754  -22.6934
            35  C8y C    12.8213  -23.1028
            36  C8y C    12.8179  -23.9269
            37  C8y C    13.5351  -22.6925
            38  O2x O    12.1075  -22.6856
            39  C8y C    12.1006  -24.3373
            40  C8x C    13.5386  -21.8683
            41  C8x C    14.2455  -23.1097
            42  C8y C    11.3903  -23.0959
            43  C8y C    11.3869  -23.9200
            44  O5x O    12.0972  -25.1614
            45  C8x C    14.2524  -21.4580
            46  C8y C    14.9627  -22.6994
            47  C8x C    10.6800  -22.6821
            48  C8y C    10.6800  -24.3338
            49  C8y C    14.9662  -21.8752
            50  C8y C     9.9627  -23.0959
            51  C8x C     9.9627  -23.9200
            52  O1a O    10.6800  -25.1580
            53  O1a O    15.6834  -21.4649
            54  O1a O     9.2489  -22.6821
            55  O1a O    15.6755  -23.1149
BOND        60
            1    14  18 1 #Up
            2     4   9 1 #Up
            3    18  19 1
            4     3   4 1
            5    15  20 1 #Down
            6     5  10 1 #Down
            7    16  21 1 #Up
            8     4   5 1
            9    17  22 1 #Down
            10    3  11 1 #Down
            11    8  23 1
            12    5   6 1
            13   24  22 1 #Up
            14   12  10 1 #Up
            15    6   1 1
            16    6   7 1 #Up
            17    1   2 1
            18   24  25 1
            19   25  26 1
            20   26  27 1
            21   27  28 1
            22   28  29 1
            23   29  24 1
            24    2   8 1 #Up
            25   26  30 1 #Up
            26   12  13 1
            27   30  31 1
            28   13  14 1
            29   27  32 1 #Down
            30   14  15 1
            31   28  33 1 #Up
            32   15  16 1
            33   29  34 1 #Down
            34   16  17 1
            35   17  12 1
            36    2   3 1
            37   35  36 2
            38   35  37 1
            39   35  38 1
            40   36  39 1
            41   36   7 1
            42   37  40 1
            43   37  41 2
            44   38  42 1
            45   39  43 1
            46   39  44 2
            47   40  45 2
            48   41  46 1
            49   42  47 2
            50   43  48 2
            51   45  49 1
            52   47  50 1
            53   48  51 1
            54   48  52 1
            55   49  53 1
            56   50  54 1
            57   42  43 1
            58   46  49 2
            59   50  51 2
            60   46  55 1


entry: C12673
name: --- - Tegafur
formula: C8H9FN2O3
kcf:
ATOM        14
            1   N4y N    26.2476  -17.0125
            2   C8y C    25.0629  -16.3122
            3   C8x C    27.4500  -16.3122
            4   N4x N    25.0629  -14.9238
            5   O5x O    23.8723  -16.9947
            6   C8y C    27.4500  -14.9238
            7   C8y C    26.2476  -14.2354
            8   X   F    28.6349  -14.2354
            9   O5x O    26.2476  -12.8720
            10  C1y C    26.2427  -18.4173
            11  O2x O    25.0767  -19.2585
            12  C1x C    25.5164  -20.6273
            13  C1x C    26.9541  -20.6322
            14  C1x C    27.4031  -19.2663
BOND        15
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 2
            6     4   7 1
            7     6   8 1
            8     7   9 2
            9     6   7 1
            10    1  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   10  14 1


entry: C12675
name: --- - Benzylhydrochlorothiazide
formula: C14H14ClN3O4S2
kcf:
ATOM        24
            1   C8y C    17.5658  -18.6523
            2   C8x C    16.3577  -19.3517
            3   C8x C    15.1480  -18.6552
            4   C8x C    15.1464  -17.2592
            5   C8x C    16.3545  -16.5598
            6   C8x C    17.5641  -17.2564
            7   C8y C    22.4196  -18.6748
            8   C8y C    22.4196  -17.2833
            9   N1x N    21.2093  -19.3705
            10  C8x C    23.6358  -19.3705
            11  C8x C    23.6358  -16.5817
            12  S2x S    21.2093  -16.5817
            13  C1y C    19.9990  -18.6748
            14  C8y C    24.8518  -18.6748
            15  C8y C    24.8518  -17.2833
            16  N1x N    19.9990  -17.2833
            17  C1b C    18.7713  -19.3705
            18  X   Cl   26.0738  -19.3705
            19  S4a S    26.0738  -16.5817
            20  N1a N    27.2898  -15.8742
            21  O3c O    26.7754  -17.7977
            22  O3c O    25.3662  -15.3597
            23  O3c O    22.4428  -15.9221
            24  O3c O    20.0112  -15.8594
BOND        26
            1     4   5 2
            2     5   6 1
            3     6   1 2
            4     1   2 1
            5     7   8 2
            6     7   9 1
            7     7  10 1
            8     8  11 1
            9     8  12 1
            10    9  13 1
            11   10  14 2
            12   11  15 2
            13   12  16 1
            14   13  17 1
            15   14  18 1
            16   15  19 1
            17   17   1 1
            18   19  20 1
            19   19  21 2
            20   19  22 2
            21   13  16 1
            22   14  15 1
            23    2   3 2
            24   12  23 2
            25    3   4 1
            26   12  24 2


entry: C12677
name: --- - Acrinol - Ethacridine lactate
formula: C15H15N3O. C3H6O3
kcf:
ATOM        25
            1   C8x C    20.9721  -18.4380
            2   C1b C    23.3976  -17.0415
            3   O2a O    22.1866  -16.3403
            4   C8y C    20.9738  -17.0386
            5   C8y C    18.5500  -18.4380
            6   C8x C    19.7611  -19.1391
            7   C8x C    19.7645  -16.3403
            8   C8y C    18.5517  -17.0386
            9   C8y C    16.1280  -18.4380
            10  N5x N    17.3390  -19.1391
            11  C8y C    17.3424  -16.3403
            12  C8y C    16.1296  -17.0386
            13  C8x C    13.7059  -17.0357
            14  C8y C    13.7059  -18.4380
            15  C8x C    14.9232  -19.1391
            16  C8x C    14.9232  -16.3346
            17  C1a C    24.6127  -16.3419
            18  N1a N    17.3319  -14.9323
            19  N1a N    12.4877  -19.1319
            20  C1a C    27.7332  -17.8073
            21  C1c C    28.9442  -17.1061
            22  C6a C    30.1552  -17.8003
            23  O6a O    31.3663  -17.0992
            24  O1a O    28.9371  -15.7039
            25  O6a O    30.1481  -19.2026
BOND        26
            1    11  12 2
            2    12   9 1
            3     3   4 1
            4     5   6 1
            5     6   1 2
            6     4   7 2
            7    13  14 1
            8    14  15 2
            9    15   9 1
            10   12  16 1
            11   16  13 2
            12    7   8 1
            13    2  17 1
            14    8   5 2
            15   11  18 1
            16    4   1 1
            17   14  19 1
            18    2   3 1
            19    9  10 2
            20   10   5 1
            21    8  11 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   21  24 1
            26   22  25 2


entry: C12679
name: --- - Berberine chloride
formula: C20H18NO4. Cl
kcf:
ATOM        26
            1   C8y C     7.7000   -7.4900
            2   C8y C     7.7000   -8.8900
            3   C8x C     8.9124   -9.5900
            4   C8y C    10.1249   -8.8900
            5   C8y C    10.1249   -7.4900
            6   C8x C     8.9124   -6.7900
            7   C8y C    11.3373   -9.5900
            8   N5y N    12.5497   -8.8900 #+
            9   C1x C    12.5497   -7.4900
            10  C1x C    11.3373   -6.7900
            11  C8x C    11.3373  -10.9900
            12  C8y C    12.5497  -11.6900
            13  C8y C    13.7622  -10.9900
            14  C8x C    13.7622   -9.5900
            15  C8x C    12.5497  -13.0900
            16  C8x C    13.7622  -13.7900
            17  C8y C    14.9746  -13.0900
            18  C8y C    14.9746  -11.6900
            19  O2x O     6.3685   -7.0574
            20  C1x C     5.5456   -8.1900
            21  O2x O     6.3685   -9.3226
            22  O2a O    16.1911  -10.9877
            23  C1a C    17.3886  -11.6792
            24  O2a O    16.1911  -13.7923
            25  C1a C    17.3886  -13.1008
            26  X   Cl   15.0500   -8.8200 #-
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     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    7  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    8  14 2
            17   12  15 1
            18   15  16 2
            19   16  17 1
            20   17  18 2
            21   13  18 1
            22    1  19 1
            23   19  20 1
            24   20  21 1
            25    2  21 1
            26   18  22 1
            27   22  23 1
            28   17  24 1
            29   24  25 1


entry: C12680
name: --- - Ampicillin trihydrate
formula: C16H19N3O4S. 3H2O
kcf:
ATOM        27
            1   C1y C    25.3227  -14.8703
            2   C5x C    25.3227  -16.2752
            3   N1y N    26.7275  -16.2752
            4   C1y C    26.7275  -14.8703
            5   C1y C    28.0620  -16.6965
            6   C1z C    28.9047  -15.5726
            7   S2x S    28.0620  -14.4488
            8   C1a C    29.8882  -16.5560
            9   C1a C    29.8882  -14.5893
            10  C6a C    28.5536  -18.0310
            11  O6a O    29.9583  -18.0310
            12  O6a O    27.7107  -19.1548
            13  N1b N    24.1286  -14.1679
            14  C5a C    22.9346  -14.8703
            15  O5x O    24.1286  -16.9775
            16  O5a O    22.9346  -16.2752
            17  C1c C    21.7151  -14.1728
            18  C8y C    20.5228  -14.8680
            19  N1a N    21.7151  -12.7716
            20  C8x C    19.3092  -14.1674
            21  C8x C    18.0958  -14.8680
            22  C8x C    18.0958  -16.2693
            23  C8x C    19.3092  -16.9699
            24  C8x C    20.5228  -16.2693
            25  O0  O    34.8919  -16.1161
            26  O0  O    34.8919  -16.1161
            27  O0  O    34.8919  -16.1161
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   17  19 1 #Up
            21   18  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   18  24 1


entry: C12685
name: --- - Cyclothiazide
formula: C14H16ClN3O4S2
kcf:
ATOM        24
            1   C1y C    20.9454  -15.6235
            2   C1x C    20.2938  -14.6500
            3   C1y C    22.1592  -16.2683
            4   C2x C    19.5219  -15.8638
            5   C1y C    20.2938  -16.7116
            6   C1x C    21.5144  -17.6034
            7   C2x C    18.8327  -17.1161
            8   C8y C    25.6167  -14.2726
            9   C8y C    25.6109  -15.5893
            10  C8x C    26.7630  -13.6201
            11  S2x S    24.4759  -13.6143
            12  C8x C    26.7460  -16.2534
            13  N1x N    24.4759  -16.2476
            14  C8y C    27.8981  -14.2840
            15  N1x N    23.3351  -14.2726
            16  O3c O    23.2046  -12.8141
            17  O3c O    25.6734  -12.8141
            18  C8y C    27.9623  -15.6006
            19  C1y C    23.3351  -15.5893
            20  S4a S    29.0444  -13.6314
            21  X   Cl   29.1032  -16.2647
            22  N1a N    30.2590  -12.8199
            23  O3c O    30.1341  -14.6189
            24  O3c O    28.0003  -12.6155
BOND        27
            1     1   3 1
            2     1   4 1
            3     2   5 1
            4     3   6 1
            5     4   7 2
            6     5   6 1
            7     5   7 1
            8     1   2 1
            9     8   9 2
            10    8  10 1
            11    8  11 1
            12    9  12 1
            13    9  13 1
            14   10  14 2
            15   11  15 1
            16   11  16 2
            17   11  17 2
            18   12  18 2
            19   13  19 1
            20   14  20 1
            21   18  21 1
            22   20  22 1
            23   20  23 2
            24   20  24 2
            25   14  18 1
            26   15  19 1
            27   19   3 1


entry: C12691
name: --- - Cefacetrile sodium - Cephacetrile sodium
formula: C13H12N3O6S. Na
kcf:
ATOM        24
            1   C1y C    27.1957  -14.5675
            2   N1y N    27.1957  -15.9692
            3   C2y C    28.4096  -16.6700
            4   C2y C    29.6236  -15.9692
            5   C1x C    29.6236  -14.5675
            6   S2x S    28.4096  -13.8666
            7   C1y C    25.7940  -14.5675
            8   C5x C    25.7940  -15.9692
            9   N1b N    24.5801  -13.8666
            10  C5a C    23.3661  -14.5675
            11  O5a O    23.3661  -15.9692
            12  O5x O    24.5801  -16.6700
            13  C1b C    22.1523  -13.8666
            14  C3b C    20.9384  -14.5675
            15  C1b C    30.8562  -16.6811
            16  O7a O    32.0628  -15.9845
            17  C7a C    33.2466  -16.6681
            18  C1a C    34.4421  -15.9780
            19  O7a O    33.2466  -18.0716
            20  C6a C    28.4096  -18.0716
            21  O6a O    27.1789  -18.7823
            22  O0  O    29.6066  -18.7628 #-
            23  N3a N    19.7244  -15.2683
            24  Z   Na   31.0100  -18.7600 #+
BOND        24
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15   13  14 1
            16    4  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   17  19 2
            21    3  20 1
            22   20  21 2
            23   20  22 1
            24   14  23 3


entry: C12712
name: --- - Carindacillin sodium - Carbenicillin indanyl sodium
formula: C26H25N2O6S. Na
kcf:
ATOM        36
            1   C1y C    29.8976  -16.2564
            2   C5x C    29.8976  -17.6604
            3   N1y N    31.3017  -17.6604
            4   C1y C    31.3017  -16.2564
            5   C1y C    32.6371  -18.0944
            6   C1z C    33.4622  -16.9585
            7   S2x S    32.6371  -15.8224
            8   C1a C    34.4550  -17.9513
            9   C1a C    34.4550  -15.9656
            10  C6a C    33.0672  -19.4179
            11  O0  O    34.4711  -19.4179 #-
            12  O6a O    32.2392  -20.5573
            13  N1b N    28.6845  -15.5561
            14  C5a C    27.4714  -16.2564
            15  O5x O    28.6845  -18.3608
            16  C1c C    26.2416  -15.5464
            17  C7a C    25.0426  -16.2388
            18  O5a O    27.4713  -17.6507
            19  O7a O    23.8562  -15.5538
            20  O7a O    25.0424  -17.6505
            21  C8y C    22.6633  -16.2425
            22  C8y C    26.2416  -14.1490
            23  C8x C    27.4701  -13.4398
            24  C8x C    27.4700  -12.0389
            25  C8x C    26.2568  -11.3387
            26  C8x C    25.0284  -12.0480
            27  C8x C    25.0285  -13.4488
            28  C8x C    21.4736  -15.5557
            29  C8y C    20.2605  -16.2560
            30  C8y C    20.2605  -17.6567
            31  C8x C    21.4502  -18.3436
            32  C8x C    22.6633  -17.6432
            33  C1x C    18.9283  -15.8231
            34  C1x C    18.1050  -16.9564
            35  C1x C    18.9283  -18.0896
            36  Z   Na   36.0483  -19.4590 #+
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 1
            18   16  17 1
            19   14  18 2
            20   17  19 1
            21   17  20 2
            22   19  21 1
            23   16  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   22  27 1
            30   21  28 2
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   21  32 1
            36   29  33 1
            37   33  34 1
            38   34  35 1
            39   30  35 1


entry: C12717
name: --- - Dimefline hydrochloride
formula: C20H21NO3. HCl
kcf:
ATOM        25
            1   C8y C    17.1769  -17.3772
            2   C8x C    17.1769  -18.7776
            3   C8x C    18.3927  -19.4779
            4   C8y C    18.3927  -16.6769
            5   C8y C    19.6013  -17.3772
            6   C8y C    19.5954  -18.7776
            7   C8y C    20.8052  -19.4830
            8   C8y C    22.0210  -18.7880
            9   C8y C    22.0269  -17.3875
            10  O2x O    20.8171  -16.6820
            11  C8y C    23.2427  -16.6924
            12  C8x C    24.4490  -17.4011
            13  C8x C    25.6648  -16.7061
            14  C8x C    25.6707  -15.3057
            15  C8x C    24.4609  -14.6002
            16  C8x C    23.2451  -15.2953
            17  O5x O    20.7993  -20.8834
            18  C1a C    23.2308  -19.4933
            19  C1b C    18.3944  -15.2765
            20  N1c N    19.6081  -14.5778
            21  C1a C    19.6100  -13.1773
            22  C1a C    20.8202  -15.2795
            23  O2a O    15.9643  -16.6763
            24  C1a C    14.7513  -17.3758
            25  X   Cl   28.7414  -17.7379
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   6 2
            4    11  12 2
            5    12  13 1
            6    13  14 2
            7    14  15 1
            8    15  16 2
            9    16  11 1
            10    5   4 2
            11    7  17 2
            12    5   6 1
            13    8  18 1
            14    6   7 1
            15    4  19 1
            16    7   8 1
            17   19  20 1
            18    8   9 2
            19   20  21 1
            20    9  10 1
            21   20  22 1
            22   10   5 1
            23    1  23 1
            24    4   1 1
            25   23  24 1
            26    9  11 1


entry: C12724
name: --- - Ethynodiol diacetate
formula: C24H32O4
kcf:
ATOM        28
            1   C1x C    28.0000  -17.6148
            2   C1y C    28.0000  -19.0062
            3   C2x C    29.2049  -19.7020
            4   C2y C    30.4100  -19.0062
            5   C1y C    30.4100  -17.6148
            6   C1x C    29.2049  -16.9190
            7   C1x C    31.6151  -19.7020
            8   C1x C    32.8201  -19.0062
            9   C1y C    32.8201  -17.6148
            10  C1y C    31.6151  -16.9190
            11  C1y C    34.0252  -16.9190
            12  C1z C    34.0252  -15.5276
            13  C1x C    32.8201  -14.8318
            14  C1x C    31.6151  -15.5276
            15  C1a C    34.0252  -14.1361
            16  O7a O    26.7949  -19.7020
            17  C7a C    25.6067  -19.0158
            18  C1a C    24.3447  -19.7440
            19  O7a O    25.6066  -17.6132
            20  C1x C    35.3486  -17.3490
            21  C1x C    36.1665  -16.2233
            22  C1z C    35.3486  -15.0976
            23  O7a O    35.3486  -13.6704
            24  C7a C    36.5869  -12.9554
            25  C1a C    37.8226  -13.6688
            26  O7a O    36.5867  -11.5477
            27  C3b C    36.7757  -15.0976
            28  C3a C    38.2029  -15.0976
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 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 #Up
            18    2  16 1 #Up
            19   16  17 1
            20   17  18 1
            21   17  19 2
            22   11  20 1
            23   20  21 1
            24   21  22 1
            25   12  22 1
            26   22  23 1 #Up
            27   23  24 1
            28   24  25 1
            29   24  26 2
            30   22  27 1 #Down
            31   27  28 3


entry: C12750
name: --- - Bisibuthiamine - Sulbutiamine
formula: C32H46N8O6S2
kcf:
ATOM        48
            1   C8y C    17.1681  -18.4945
            2   N5x N    17.1681  -17.0922
            3   C8x C    18.3854  -16.3911
            4   C8y C    19.5956  -17.0922
            5   C8y C    19.5956  -18.4945
            6   N5x N    18.3854  -19.1956
            7   C1a C    15.9541  -19.1963
            8   C1b C    20.8014  -16.3911
            9   N1c N    22.0124  -17.0922
            10  C2c C    23.2235  -16.3982
            11  C2c C    24.4345  -17.0994
            12  S3a S    25.6456  -16.4054
            13  S3a S    26.8566  -17.1065
            14  C2c C    28.0677  -16.4123
            15  C2c C    29.2787  -17.1135
            16  N1c N    30.4897  -16.4195
            17  C1b C    31.7008  -17.1206
            18  C8y C    32.9118  -16.4266
            19  C4a C    22.0094  -18.4945
            20  N1a N    20.7934  -19.1931
            21  O4a O    23.2221  -19.1983
            22  C1a C    23.2265  -14.9960
            23  C1b C    24.4315  -18.5016
            24  C1b C    25.6442  -19.2055
            25  O7a O    25.6411  -20.6077
            26  C7a C    26.8541  -21.3114
            27  O7a O    26.8510  -22.7137
            28  C1c C    28.0699  -20.6130
            29  C1a C    29.2828  -21.3168
            30  C1a C    28.0731  -19.2107
            31  C1b C    28.0707  -15.0101
            32  C1b C    26.8578  -14.3064
            33  O7a O    26.8609  -12.9041
            34  C7a C    25.6481  -12.2003
            35  O7a O    25.6512  -10.7980
            36  C1c C    24.4321  -12.8987
            37  C1a C    23.2192  -12.1950
            38  C1a C    24.4291  -14.3009
            39  C1a C    29.2756  -18.5157
            40  C4a C    30.4928  -15.0172
            41  O4a O    29.2799  -14.3134
            42  C8x C    34.1183  -17.1282
            43  N5x N    35.3293  -16.4343
            44  C8y C    35.3339  -15.0385
            45  N5x N    34.1273  -14.3366
            46  C8y C    32.9163  -15.0308
            47  C1a C    36.5506  -14.3412
            48  N1a N    31.7040  -14.3258
BOND        49
            1    23  24 1
            2     4   5 2
            3    24  25 1
            4    11  12 1
            5    25  26 1
            6     5   6 1
            7    26  27 2
            8    12  13 1
            9    26  28 1
            10    6   1 2
            11   28  29 1
            12   13  14 1
            13   28  30 1
            14    1   7 1
            15   14  31 1
            16   14  15 2
            17   31  32 1
            18    5  20 1
            19   32  33 1
            20   15  16 1
            21   33  34 1
            22   34  35 2
            23   16  17 1
            24   34  36 1
            25    4   8 1
            26   36  37 1
            27   17  18 1
            28   36  38 1
            29    1   2 1
            30   15  39 1
            31    9  19 1
            32   16  40 1
            33    8   9 1
            34   40  41 2
            35    2   3 2
            36   19  21 2
            37    9  10 1
            38   10  22 1
            39    3   4 1
            40   18  42 2
            41   42  43 1
            42   43  44 2
            43   44  45 1
            44   45  46 2
            45   46  18 1
            46   11  23 1
            47   44  47 1
            48   10  11 2
            49   46  48 1


entry: C12753
name: --- - Troleandomycin - Triacetyloleandomycin
formula: C41H67NO15
kcf:
ATOM        57
            1   C1z C    21.2191  -12.2472
            2   C1x C    21.2059  -10.8588
            3   O2x O    22.4692  -11.5587
            4   C1x C    21.2191  -13.6123
            5   C5x C    20.0375  -11.5587
            6   C1y C    22.4066  -14.2836
            7   C1y C    18.8615  -12.2472
            8   O5x O    20.0375  -10.2049
            9   C1y C    22.4066  -15.6489
            10  C1a C    23.5769  -13.6066
            11  C1y C    18.8615  -13.6123
            12  C1a C    17.6797  -11.5587
            13  C1y C    21.2191  -16.3314
            14  O2a O    23.8442  -16.5362
            15  C1y C    17.6797  -14.2836
            16  C1y C    21.2191  -17.6911
            17  C1a C    20.0375  -15.6489
            18  C1y C    25.8979  -16.3028
            19  C1y C    17.6797  -15.6489
            20  C1a C    16.5038  -13.6066
            21  O2a O    22.4066  -18.3680
            22  C1y C    20.0375  -18.3680
            23  C1y C    26.5576  -15.1154
            24  O2x O    26.5977  -17.4674
            25  O7x O    18.8615  -16.3314
            26  C1a C    16.4980  -16.3373
            27  C1y C    22.4904  -20.0006
            28  C7x C    18.8615  -17.6911
            29  C1a C    20.0375  -19.7275
            30  C1y C    27.9172  -15.0924
            31  O7a O    25.8462  -13.9393
            32  C1y C    27.9514  -17.4443
            33  C1x C    22.4904  -21.3716
            34  O2x O    23.6664  -19.3237
            35  O7x O    17.6797  -18.3680
            36  C1x C    28.6112  -16.2569
            37  N1c N    28.5768  -13.9049
            38  C1y C    23.6664  -22.0428
            39  C1y C    24.8425  -20.0006
            40  C1a C    29.9306  -13.9502
            41  C1y C    24.8425  -21.3716
            42  O2a O    23.6723  -23.4023
            43  C1a C    26.0184  -19.3237
            44  O7a O    26.0184  -22.0428
            45  C1a C    22.4962  -24.0848
            46  C7a C    25.8387  -12.5644
            47  C1a C    27.0233  -11.8716
            48  O7a O    24.6463  -11.8848
            49  O7a O    16.9846  -12.5836
            50  C7a C    15.7923  -11.8974
            51  O7a O    15.7904  -10.5248
            52  C1a C    14.6046  -12.5851
            53  C7a C    27.2037  -21.3507
            54  C1a C    28.3957  -22.0310
            55  O7a O    27.1969  -19.9783
            56  C1a C    28.5768  -12.5397
            57  C1a C    28.6624  -18.6290
BOND        60
            1     7  11 1
            2     7  12 1 #Up
            3     9  13 1
            4     9  14 1 #Down
            5    11  15 1
            6    13  16 1
            7    13  17 1 #Down
            8    18  14 1 #Up
            9    15  19 1
            10   15  20 1 #Down
            11   16  21 1 #Down
            12   16  22 1
            13   18  23 1
            14   18  24 1
            15   19  25 1
            16   19  26 1 #Down
            17   27  21 1 #Down
            18   22  28 1
            19   22  29 1 #Up
            20   23  30 1
            21   23  31 1 #Down
            22   24  32 1
            23   27  33 1
            24   27  34 1
            25   28  35 2
            26   30  36 1
            27   30  37 1 #Up
            28   33  38 1
            29   34  39 1
            30   37  40 1
            31   38  41 1
            32   38  42 1 #Up
            33   39  43 1 #Up
            34   41  44 1 #Down
            35   42  45 1
            36    2   3 1
            37   25  28 1
            38   32  36 1
            39   39  41 1
            40   31  46 1
            41    1   2 1
            42   46  47 1
            43    1   3 1 #Up
            44   46  48 2
            45    1   4 1
            46   11  49 1 #Up
            47    1   5 1
            48   49  50 1
            49    4   6 1
            50   50  51 2
            51    5   7 1
            52   50  52 1
            53    5   8 2
            54   44  53 1
            55    6   9 1
            56   53  54 1
            57    6  10 1 #Down
            58   53  55 2
            59   37  56 1
            60   32  57 1 #Up


entry: C12755
name: --- - Mequitazine
formula: C20H22N2S
kcf:
ATOM        23
            1   C1x C    23.3800  -15.6800
            2   N1y N    24.8500  -14.8400
            3   C1y C    22.6800  -14.6300
            4   C1x C    24.8500  -13.5800
            5   C1x C    26.3900  -15.6100
            6   C1y C    24.0800  -13.7900
            7   C1x C    24.0800  -12.8100
            8   C1x C    25.6900  -14.4900
            9   C8x C    17.8500  -17.4300
            10  C8x C    17.8500  -18.8300
            11  C8x C    19.0400  -19.5300
            12  C8x C    19.0400  -16.7300
            13  C8y C    20.2300  -17.4300
            14  C8y C    20.2300  -18.8300
            15  S2x S    21.4200  -19.5300
            16  N1y N    21.4900  -16.7300
            17  C8y C    22.6800  -17.4300
            18  C8y C    22.6800  -18.8300
            19  C8x C    23.8700  -19.5300
            20  C8x C    25.0600  -18.8300
            21  C8x C    25.0600  -17.5000
            22  C8x C    23.8700  -16.7300
            23  C1b C    21.4900  -15.3300
BOND        27
            1    10  11 2
            2    11  14 1
            3    13  12 1
            4    12   9 2
            5     2   5 1
            6     3   6 1
            7     4   7 1
            8     5   8 1
            9    13  14 2
            10   14  15 1
            11   15  18 1
            12   17  16 1
            13   16  13 1
            14    6   7 1
            15    6   8 1
            16    1   2 1
            17    1   3 1
            18    2   4 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  17 1
            25    9  10 1
            26   16  23 1
            27   23   3 1


entry: C12766
name: --- - Cyclacillin - Ciclacillin
formula: C15H23N3O4S
kcf:
ATOM        23
            1   C1y C    27.8336  -14.8643
            2   C5x C    27.8336  -16.2687
            3   N1y N    29.2379  -16.2687
            4   C1y C    29.2379  -14.8643
            5   C1y C    30.5718  -16.6899
            6   C1z C    31.4143  -15.5664
            7   S2x S    30.5718  -14.4430
            8   C1a C    32.3974  -16.5494
            9   C1a C    32.3974  -14.5834
            10  C6a C    31.0633  -18.0238
            11  O6a O    32.4674  -18.0238
            12  O6a O    30.2207  -19.1471
            13  N1b N    26.6400  -14.1623
            14  C5a C    25.4464  -14.8643
            15  O5x O    26.6400  -16.9708
            16  O5a O    25.4464  -16.2687
            17  C1z C    24.2274  -14.1672
            18  N1a N    24.2274  -12.7673
            19  C1x C    23.0151  -13.4672
            20  C1x C    21.8028  -14.1672
            21  C1x C    21.8028  -15.5671
            22  C1x C    23.0151  -16.2670
            23  C1x C    24.2274  -15.5671
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   17  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   17  23 1


entry: C12767
name: --- - Dibenzthion - Sulbentine
formula: C17H18N2S2
kcf:
ATOM        21
            1   C2y C    25.0763  -17.4361
            2   N1y N    25.0763  -16.0356
            3   C1x C    26.2921  -15.3354
            4   N1y N    27.5008  -16.0356
            5   C1x C    27.5008  -17.4361
            6   S2x S    26.2921  -18.1363
            7   C1b C    28.7140  -15.3362
            8   C8y C    29.9264  -16.0373
            9   C1b C    23.8638  -15.3347
            10  C8y C    22.6505  -16.0343
            11  S0  S    23.8638  -18.1368
            12  C8x C    31.1320  -15.3361
            13  C8x C    32.3444  -16.0373
            14  C8x C    32.3432  -17.4378
            15  C8x C    31.1299  -18.1370
            16  C8x C    29.9876  -17.4359
            17  C8x C    22.6502  -17.4334
            18  C8x C    21.4371  -18.1329
            19  C8x C    20.2246  -17.4322
            20  C8x C    20.2253  -16.0317
            21  C8x C    21.4385  -15.3320
BOND        23
            1     4   5 1
            2     1  11 2
            3     5   6 1
            4     6   1 1
            5     4   7 1
            6     1   2 1
            7     8  12 2
            8    12  13 1
            9    13  14 2
            10   14  15 1
            11   15  16 2
            12   16   8 1
            13    7   8 1
            14    2   3 1
            15    2   9 1
            16    3   4 1
            17    9  10 1
            18   10  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  10 1


entry: C12768
name: --- - Timepidium bromide - Timepidium bromide anhydrous
formula: C17H22NOS2. Br
kcf:
ATOM        22
            1   C1x C    21.9351  -15.8067
            2   C1y C    21.9351  -17.2058
            3   C1x C    23.1497  -17.9054
            4   C2y C    24.3572  -17.2058
            5   C1x C    24.3572  -15.8067
            6   N2y N    23.1497  -15.1072 #+
            7   C1a C    24.1328  -13.8309
            8   C1a C    22.1471  -13.8309
            9   O2a O    20.7239  -17.9061
            10  C1a C    19.5119  -17.2070
            11  C2c C    25.5694  -17.9046
            12  C8y C    25.5704  -19.3037
            13  C8y C    26.7806  -17.2040
            14  C8x C    28.0646  -17.7750
            15  C8x C    29.0002  -16.7344
            16  C8x C    28.2995  -15.5234
            17  S2x S    26.9312  -15.8152
            18  C8x C    24.4318  -20.1299
            19  C8x C    24.8653  -21.4603
            20  C8x C    26.2642  -21.4590
            21  S2x S    26.6957  -20.1282
            22  X   Br   26.3233  -13.3336 #-
BOND        23
            1     3   4 1
            2     4  11 2
            3     4   5 1
            4    11  12 1
            5     5   6 1
            6    11  13 1
            7     6   1 1
            8     6   7 1
            9    13  14 2
            10   14  15 1
            11   15  16 2
            12   16  17 1
            13   17  13 1
            14    6   8 1
            15    1   2 1
            16    2   9 1
            17    2   3 1
            18   12  18 2
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   21  12 1
            23    9  10 1


entry: C12796
name: --- - Erythromycin ethylsuccinate
formula: C43H75NO16
kcf:
ATOM        60
            1   C1y C    26.4845  -14.0980
            2   C1z C    26.4845  -12.7787
            3   C1y C    25.3385  -14.7523
            4   O2a O    28.9441  -15.1302
            5   C1x C    25.3385  -12.1189
            6   O1a O    27.4797  -11.8227
            7   C1a C    27.7258  -13.1979
            8   C1y C    25.3385  -16.0717
            9   C1a C    24.3990  -13.7634
            10  C1y C    30.1325  -12.4735
            11  C1y C    25.3385  -10.7939
            12  O2a O    26.0541  -17.3856
            13  C1y C    24.2036  -16.7315
            14  C1y C    31.2631  -13.1425
            15  O2x O    30.0742  -11.1546
            16  C5x C    24.2036  -10.1397
            17  C1a C    26.4845  -10.1397
            18  C1y C    27.5215  -17.7900
            19  C7x C    23.0575  -16.0717
            20  C1a C    24.2036  -18.0507
            21  C1y C    32.4783  -12.5022
            22  O7a O    31.3221  -15.2793
            23  C1y C    31.2963  -10.5115
            24  C1y C    23.0575  -10.7939
            25  O5x O    24.2036   -8.8203
            26  C1x C    27.5215  -19.1039
            27  O2x O    28.6677  -17.1304
            28  O7x O    23.0575  -14.7523
            29  O7x O    22.0343  -16.9886
            30  C1x C    32.4945  -11.1881
            31  N1c N    33.5458  -13.1684
            32  C1a C    31.3154   -9.1948
            33  C1y C    23.0575  -12.1189
            34  C1a C    21.9171  -10.1397
            35  C1z C    28.6677  -19.7692
            36  C1y C    29.8024  -17.7900
            37  C1y C    21.9171  -14.0980
            38  C1z C    21.9171  -12.7787
            39  O1a O    24.2036  -12.7787
            40  C1y C    29.8024  -19.1039
            41  O2a O    28.6677  -21.0495
            42  C1a C    30.0652  -20.7197
            43  C1a C    30.9486  -17.1360
            44  C1b C    20.7764  -14.7523
            45  C1a C    20.7094  -13.3264
            46  O1a O    20.7094  -12.1134
            47  O1a O    30.9486  -19.7692
            48  C1a C    29.7298  -21.9776
            49  C1a C    20.8103  -15.8368
            50  C1a C    34.7521  -12.4837
            51  C7a C    32.4799  -15.9585
            52  O7a O    32.4799  -17.3135
            53  C1b C    33.6217  -15.3045
            54  C1b C    34.7739  -15.9754
            55  C1a C    33.5458  -14.5235
            56  C7a C    35.9769  -15.2865
            57  O7a O    37.1574  -15.9737
            58  O7a O    35.9822  -13.8695
            59  C1b C    38.3587  -15.2856
            60  C1a C    39.5400  -15.9732
BOND        62
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1 #Down
            9    10   4 1 #Down
            10    5  11 1
            11    8  12 1 #Down
            12    8  13 1
            13   10  14 1
            14   10  15 1
            15   11  16 1
            16   11  17 1 #Down
            17   18  12 1 #Down
            18   13  19 1
            19   13  20 1 #Up
            20   14  21 1
            21   14  22 1 #Up
            22   15  23 1
            23   16  24 1
            24   16  25 2
            25   18  26 1
            26   18  27 1
            27   19  28 1
            28   19  29 2
            29   21  30 1
            30   21  31 1 #Down
            31   23  32 1 #Down
            32   24  33 1
            33   24  34 1 #Up
            34   26  35 1
            35   27  36 1
            36   28  37 1
            37   33  38 1
            38   33  39 1 #Up
            39   35  40 1
            40   35  41 1 #Down
            41   35  42 1
            42   36  43 1 #Up
            43   37  44 1 #Down
            44   38  45 1 #Down
            45   38  46 1 #Up
            46   40  47 1 #Down
            47   41  48 1
            48   44  49 1
            49   23  30 1
            50   36  40 1
            51   37  38 1
            52   31  50 1
            53   22  51 1
            54   51  52 2
            55   51  53 1
            56   53  54 1
            57   31  55 1
            58   54  56 1
            59   56  57 1
            60   56  58 2
            61   57  59 1
            62   59  60 1


entry: C12798
name: --- - Tulobuterol hydrochloride
formula: C12H19ClNO. Cl
kcf:
ATOM        16
            1   C8x C    18.0058  -17.8028
            2   C8x C    18.0058  -19.2036
            3   C8x C    19.2218  -19.9039
            4   C8y C    20.4306  -19.2036
            5   C8y C    20.4306  -17.8028
            6   C8x C    19.2218  -17.1025
            7   C1c C    21.6443  -17.1035
            8   C1b C    22.8567  -17.8047
            9   O1a O    21.6453  -15.7028
            10  N1b N    24.0703  -17.1052 #+
            11  C1d C    25.2829  -17.8066
            12  C1a C    26.4966  -17.1070
            13  C1a C    25.2819  -19.2073
            14  C1a C    26.4879  -18.5032
            15  X   Cl   21.6443  -19.9031
            16  X   Cl   23.7360  -14.5132 #-
BOND        15
            1     1   2 2
            2     7   8 1
            3     2   3 1
            4     7   9 1
            5     3   4 2
            6     8  10 1
            7     4   5 1
            8    10  11 1
            9     5   6 2
            10   11  12 1
            11    6   1 1
            12   11  13 1
            13   11  14 1
            14    5   7 1
            15    4  15 1


entry: C12811
name: --- - Allylestrenol
formula: C21H32O
kcf:
ATOM        22
            1   C1x C    17.0023  -16.1871
            2   C1x C    17.0023  -17.5541
            3   C2x C    18.1861  -18.2375
            4   C2y C    19.3700  -17.5541
            5   C1y C    19.3700  -16.1871
            6   C1x C    18.1861  -15.5037
            7   C1x C    20.5537  -18.2375
            8   C1x C    21.7375  -17.5541
            9   C1y C    21.7375  -16.1871
            10  C1y C    20.5537  -15.5037
            11  C1y C    22.9214  -15.5037
            12  C1z C    22.9214  -14.1367
            13  C1x C    21.7375  -13.4533
            14  C1x C    20.5537  -14.1367
            15  C1x C    25.2889  -15.5037
            16  C1x C    25.2889  -14.1367
            17  C1z C    24.1051  -13.4533
            18  C1a C    22.9214  -12.7698
            19  O1a O    24.1051  -12.0863
            20  C1b C    25.2929  -12.7676
            21  C2b C    26.4621  -13.4427
            22  C2a C    27.6204  -12.7740
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Up
            23   17  20 1 #Down
            24   20  21 1
            25   21  22 2


entry: C12819
name: --- - Kainic acid
formula: C10H15NO4
kcf:
ATOM        15
            1   C1y C    13.6275  -12.2300
            2   N1x N    14.0029  -13.6376
            3   C1x C    15.4128  -13.6540
            4   C1y C    15.9089  -12.3327
            5   C1y C    14.8055  -11.4526
            6   C2c C    17.2512  -11.9623
            7   C1b C    14.8699  -10.0238
            8   C6a C    12.3115  -11.7294
            9   O6a O    11.2245  -12.6151
            10  O6a O    12.0843  -10.3232
            11  C1a C    18.2517  -12.9478
            12  C2a C    17.7978  -10.9160
            13  C6a C    16.1196   -9.3753
            14  O6a O    17.3156  -10.1396
            15  O6a O    16.0900   -7.9459
BOND        15
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     4   6 1 #Up
            7     5   7 1 #Up
            8     1   8 1 #Down
            9     8   9 1
            10    8  10 2
            11    6  11 1
            12    6  12 2
            13    7  13 1
            14   13  14 1
            15   13  15 2


entry: C12829
name: --- - Bromisovalum - Bromovalerylurea
formula: C6H11BrN2O2
kcf:
ATOM        11
            1   C1a C    17.6022  -17.7619
            2   C1c C    18.8137  -17.0605
            3   C1c C    20.0252  -17.7548
            4   C5a C    21.2367  -17.0534
            5   N1b N    22.4482  -17.7478
            6   C5a C    23.6597  -17.0464
            7   N1a N    24.8713  -17.7407
            8   C1a C    18.8106  -15.6577
            9   X   Br   20.0283  -19.1576
            10  O5a O    21.2337  -15.6506
            11  O5a O    23.6567  -15.6436
BOND        10
            1     5   6 1
            2     1   2 1
            3     6   7 1
            4     3   4 1
            5     2   8 1
            6     3   9 1
            7     4   5 1
            8     4  10 2
            9     2   3 1
            10    6  11 2


entry: C12831
name: --- - 3,4,6-Trichlorocatechol
formula: C6H3Cl3O2
kcf:
ATOM        11
            1   C8y C    10.7625  -13.6458
            2   C8y C    10.7625  -14.4708
            3   C8y C    11.4787  -14.8833
            4   C8x C    12.1907  -14.4708
            5   C8y C    12.1907  -13.6458
            6   C8y C    11.4787  -13.2333
            7   X   Cl   11.4797  -12.4083
            8   X   Cl   12.9055  -13.2339
            9   X   Cl   11.4797  -15.7083
            10  O1a O    10.0482  -14.8837
            11  O1a O    10.0482  -13.2330
BOND        11
            1     5   6 2
            2     6   1 1
            3     6   7 1
            4     1   2 2
            5     5   8 1
            6     2   3 1
            7     3   9 1
            8     3   4 2
            9     2  10 1
            10    4   5 1
            11    1  11 1


entry: C12832
name: --- - 3,4,6-Trichloro-cis-1,2-dihydroxycyclohexa-3,5-diene
formula: C6H5Cl3O2
kcf:
ATOM        11
            1   C2y C    12.1802   -6.3585
            2   C2y C    11.4622   -5.9447
            3   C2x C    12.1802   -7.1867
            4   X   Cl   12.8982   -5.9447
            5   C1y C    10.7484   -6.3585
            6   X   Cl   11.4698   -5.1164
            7   C2y C    11.4622   -7.6047
            8   C1y C    10.7484   -7.1867
            9   X   Cl   11.4698   -8.4331
            10  O1a O    10.0336   -5.9466
            11  O1a O    10.0327   -7.5970
BOND        11
            1     1   3 1
            2     1   4 1
            3     2   5 1
            4     2   6 1
            5     3   7 2
            6     5   8 1
            7     7   9 1
            8     7   8 1
            9     5  10 1 #Up
            10    1   2 2
            11    8  11 1 #Up


entry: C12833
name: --- - 2,3,5-Trichloro-cis,cis-muconate
formula: C6H3Cl3O4
kcf:
ATOM        13
            1   O6a O     2.6250    0.3250
            2   C6a C     3.3417    0.7417
            3   C2c C     4.0583    0.3292
            4   C2b C     4.7750    0.7458
            5   C2c C     4.7732    1.5750
            6   C2c C     5.4909    1.9891
            7   X   Cl    5.4891    2.8182
            8   C6a C     6.2105    1.5781
            9   O6a O     6.2123    0.7490
            10  O6a O     6.9282    1.9922
            11  O6a O     3.3399    1.5708
            12  X   Cl    4.0601   -0.5000
            13  X   Cl    4.0536    1.9859
BOND        12
            1     6   7 1
            2     3   4 2
            3     6   8 1
            4     8   9 1
            5     4   5 1
            6     8  10 2
            7     2   3 1
            8     2  11 1
            9     5   6 2
            10    3  12 1
            11    1   2 2
            12    5  13 1


entry: C12834
name: --- - 2,5-Dichloro-carboxymethylenebut-2-en-4-olide
formula: C6H2Cl2O4
kcf:
ATOM        12
            1   O7x O    11.7208  -25.1042
            2   C2y C    11.0474  -25.5909
            3   C2x C    11.3041  -26.3792
            4   C2y C    12.1333  -26.3792
            5   C7x C    12.3901  -25.5909
            6   X   Cl   12.6180  -27.0468
            7   O7x O    13.1749  -25.3364
            8   C2c C    10.2630  -25.3353
            9   C6a C    10.0922  -24.5281
            10  X   Cl    9.6495  -25.8867
            11  O6a O    10.7058  -23.9767
            12  O6a O     9.3078  -24.2725
BOND        12
            1     4   6 1
            2     5   7 2
            3     1   2 1
            4     2   8 2
            5     3   4 2
            6     8   9 1
            7     4   5 1
            8     8  10 1
            9     5   1 1
            10    9  11 1
            11    2   3 1
            12    9  12 2


entry: C12835
name: --- - 2,5-Dichloro-4-oxohex-2-enedioate
formula: C6H4Cl2O5
kcf:
ATOM        13
            1   O6a O     0.4625  -16.9208
            2   C6a C     1.1750  -16.5083
            3   C2c C     1.8875  -16.9208
            4   C2b C     2.6000  -16.5083
            5   O6a O     1.1750  -15.6833
            6   X   Cl    1.8875  -17.7458
            7   C5a C     2.6000  -15.6833
            8   C1c C     3.3145  -15.2708
            9   O5a O     1.8855  -15.2708
            10  X   Cl    4.0289  -15.6833
            11  C6a C     3.3145  -14.4458
            12  O6a O     4.0289  -14.0333
            13  O6a O     2.6000  -14.0333
BOND        12
            1     4   7 1
            2     3   4 2
            3     7   8 1
            4     7   9 2
            5     2   5 2
            6     8  10 1
            7     2   3 1
            8     8  11 1
            9     3   6 1
            10   11  12 1
            11    1   2 1
            12   11  13 2


entry: C12836
name: --- - 2-Chloro-3-oxoadipate
formula: C6H7ClO5
kcf:
ATOM        12
            1   O6a O     9.0000  -37.3167
            2   C6a C     9.7167  -36.9042
            3   C1b C    10.4333  -37.3167
            4   C1b C    11.1500  -36.9042
            5   C5a C    11.8625  -37.3167
            6   C1c C    12.5792  -36.9042
            7   C6a C    13.2958  -37.3167
            8   O6a O    14.0125  -36.9042
            9   O6a O     9.7167  -36.0750
            10  O5a O    11.8625  -38.1458
            11  X   Cl   12.5792  -36.0750
            12  O6a O    13.2958  -38.1458
BOND        11
            1     1   2 1
            2     6   7 1
            3     3   4 1
            4     7   8 1
            5     2   9 2
            6     4   5 1
            7     5  10 2
            8     2   3 1
            9     6  11 1
            10    5   6 1
            11    7  12 2


entry: C12837
name: --- - 3-Chloro-cis-1,2-dihydroxycyclohexa-3,5-diene
formula: C6H7ClO2
kcf:
ATOM        9
            1   C2x C    28.7469  -16.2710
            2   C2y C    28.0289  -15.8572
            3   C2x C    28.7469  -17.0992
            4   C1y C    27.3151  -16.2710
            5   X   Cl   28.0365  -15.0289
            6   C2x C    28.0289  -17.5172
            7   C1y C    27.3151  -17.0992
            8   O1a O    26.6003  -15.8591
            9   O1a O    26.5994  -17.5095
BOND        9
            1     1   3 1
            2     2   4 1
            3     2   5 1
            4     3   6 2
            5     4   7 1
            6     6   7 1
            7     4   8 1 #Up
            8     1   2 2
            9     7   9 1 #Up


entry: C12838
name: --- - trans-4-Carboxymethylenebut-2-en-4-olide
formula: C6H4O4
kcf:
ATOM        10
            1   C2y C    27.2350  -37.8436
            2   O7x O    27.8969  -37.3641
            3   C2x C    27.4835  -38.6318
            4   C2b C    26.4504  -37.5842
            5   C7x C    28.5697  -37.8436
            6   C2x C    28.3102  -38.6318
            7   C6a C    26.2820  -36.7789
            8   O7x O    29.3509  -37.5842
            9   O6a O    26.9025  -36.2323
            10  O6a O    25.4974  -36.5228
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     7   9 1
            9     7  10 2
            10    5   6 1


entry: C12842
name: --- - Pyricarbate - Pyridinol carbamate
formula: C11H15N3O4
kcf:
ATOM        18
            1   C8x C    24.1636  -19.8524
            2   C8x C    25.3774  -20.5581
            3   C8x C    26.5926  -19.8553
            4   C8y C    26.5943  -18.4539
            5   N5x N    25.3806  -17.7554
            6   C8y C    24.1653  -18.4510
            7   C1b C    27.8046  -17.7496
            8   O7a O    29.0184  -18.4412
            9   C1b C    22.9499  -17.7496
            10  O7a O    21.7363  -18.4412
            11  C7a C    20.5297  -17.7427
            12  N1b N    19.3160  -18.4341
            13  C1a C    18.1023  -17.7355
            14  C7a C    30.2250  -17.7427
            15  N1b N    31.4385  -18.4341
            16  C1a C    32.6522  -17.7355
            17  O7a O    20.5226  -16.3384
            18  O7a O    30.2179  -16.3384
BOND        18
            1     6   9 1
            2     3   4 2
            3     9  10 1
            4     4   5 1
            5    10  11 1
            6     5   6 2
            7    11  12 1
            8     6   1 1
            9    12  13 1
            10    8  14 1
            11    4   7 1
            12   14  15 1
            13    1   2 2
            14   15  16 1
            15    7   8 1
            16   11  17 2
            17    2   3 1
            18   14  18 2


entry: C12847
name: --- - Cefpirome sulfate
formula: C21H21N7O5S2. H2SO4
kcf:
ATOM        40
            1   S4a S    36.5059  -17.6684
            2   O3c O    36.5059  -16.2568
            3   O1d O    35.1044  -17.6548
            4   O1d O    37.9069  -17.6617
            5   O3c O    36.5685  -19.0630
            6   C1y C    26.3500  -15.1670
            7   N1y N    26.3500  -16.5657
            8   C2y C    27.5387  -17.2650
            9   C2y C    28.7277  -16.5657
            10  C1x C    28.7277  -15.1670
            11  S2x S    27.5387  -14.4677
            12  C1y C    24.9512  -15.1670
            13  C5x C    24.9512  -16.5657
            14  N1b N    23.6924  -14.4677
            15  C5a C    22.5037  -15.1670
            16  O5a O    22.5037  -16.5657
            17  O5x O    23.6924  -17.2650
            18  C2c C    21.3147  -14.4677
            19  C1b C    29.9865  -17.2650
            20  C8y C    20.0559  -15.1670
            21  N5y N    31.1754  -16.5657 #+
            22  N5x N    19.0069  -14.3277
            23  S2x S    17.8181  -15.0971
            24  C8y C    18.2377  -16.4957
            25  N5x N    19.6362  -16.4957
            26  N2b N    21.3147  -13.0689
            27  O2a O    20.1258  -12.3696
            28  C1a C    18.9369  -12.9989
            29  C6a C    27.5387  -18.6637
            30  O0  O    28.7277  -19.3631 #-
            31  O6a O    26.2800  -19.3631
            32  N1a N    17.3985  -17.6146
            33  C8x C    32.3907  -17.2674
            34  C8x C    33.6061  -16.5657
            35  C8x C    33.6061  -15.1623
            36  C8y C    32.3907  -14.4606
            37  C8y C    31.1754  -15.1623
            38  C1x C    32.0989  -13.0880
            39  C1x C    30.7033  -12.9413
            40  C1x C    30.1325  -14.2233
BOND        43
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   7 1
            6     7   8 1
            7     8   9 2
            8     9  10 1
            9    10  11 1
            10    6  11 1
            11    6  12 1
            12   12  13 1
            13    7  13 1
            14   12  14 1 #Up
            15   14  15 1
            16   15  16 2
            17   13  17 2
            18   15  18 1
            19    9  19 1
            20   18  20 1
            21   19  21 1
            22   20  22 2
            23   22  23 1
            24   23  24 1
            25   24  25 2
            26   20  25 1
            27   18  26 2
            28   26  27 1
            29   27  28 1
            30    8  29 1
            31   29  30 1
            32   29  31 2
            33   24  32 1
            34   21  33 2
            35   33  34 1
            36   34  35 2
            37   35  36 1
            38   36  37 2
            39   21  37 1
            40   36  38 1
            41   38  39 1
            42   39  40 1
            43   37  40 1


entry: C12849
name: --- - p-Phenolsulfonic acid - p-Hydroxybenzenesulfonic acid - Phenolsulfonic acid
formula: C6H6O4S
kcf:
ATOM        11
            1   S4a S     7.9214   -3.1613
            2   C8y C     8.6352   -2.7510
            3   O1d O     7.3387   -3.7475
            4   O3c O     7.2076   -2.7510
            5   O3c O     7.9214   -3.9889
            6   C8x C     9.3525   -3.1613
            7   C8x C     8.6352   -1.9234
            8   C8x C    10.0628   -2.7510
            9   C8x C     9.3525   -1.5130
            10  C8y C    10.0628   -1.9234
            11  O1a O    10.7801   -1.5130
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     2   6 1
            6     2   7 2
            7     6   8 2
            8     7   9 1
            9     8  10 1
            10   10  11 1
            11    9  10 2


entry: C12853
name: --- - Thiamphenicol
formula: C12H15Cl2NO5S
kcf:
ATOM        21
            1   C8x C    21.2037  -17.4471
            2   C8y C    21.2037  -18.8487
            3   C8x C    22.4204  -19.5494
            4   C8x C    23.6300  -18.8487
            5   C8y C    23.6300  -17.4471
            6   C8x C    22.4204  -16.7463
            7   S4a S    19.9903  -19.5501
            8   C1c C    24.8351  -16.7463
            9   C1c C    26.0456  -17.4471
            10  N1b N    27.2560  -16.7463
            11  C5a C    28.4665  -17.4471
            12  C1c C    29.6770  -16.7463
            13  X   Cl   30.8874  -17.4471
            14  O1a O    24.8337  -15.3446
            15  O5a O    28.4665  -18.8487
            16  X   Cl   29.6770  -15.3446
            17  C1a C    18.9881  -18.5513
            18  C1b C    26.0456  -18.8487
            19  O1a O    24.8319  -19.5494
            20  O3c O    19.0211  -20.5401
            21  O3c O    20.9784  -20.5355
BOND        21
            1     4   5 1
            2    10  11 1
            3     5   6 2
            4    11  12 1
            5     6   1 1
            6    12  13 1
            7     8  14 1 #Up
            8     2   7 1
            9    11  15 2
            10    1   2 2
            11   12  16 1
            12    5   8 1
            13    2   3 1
            14    8   9 1
            15    7  17 1
            16    3   4 2
            17    9  18 1 #Down
            18    9  10 1
            19   18  19 1
            20    7  20 2
            21    7  21 2


entry: C12859
name: --- - Estradiol valerate
formula: C23H32O3
kcf:
ATOM        26
            1   C8x C    24.0362  -17.3788
            2   C8y C    24.0362  -18.7804
            3   C8x C    25.2499  -19.4811
            4   C8y C    26.4635  -18.7804
            5   C8y C    26.4635  -17.3788
            6   C8x C    25.2499  -16.6782
            7   C1x C    27.6773  -19.4811
            8   C1x C    28.8911  -18.7804
            9   C1y C    28.8911  -17.3788
            10  C1y C    27.6773  -16.6782
            11  C1y C    30.1049  -16.6782
            12  C1z C    30.1049  -15.2765
            13  C1x C    28.8911  -14.5758
            14  C1x C    27.6773  -15.2765
            15  C1x C    31.4378  -17.1112
            16  C1x C    32.2616  -15.9774
            17  C1y C    31.4378  -14.8434
            18  O1a O    22.8225  -19.4811
            19  C1a C    30.1049  -13.8750
            20  O7a O    31.4378  -13.4419
            21  C7a C    32.6649  -12.7332
            22  C1b C    33.8793  -13.4339
            23  C1b C    35.0589  -12.7526
            24  C1b C    36.2563  -13.4438
            25  O7a O    32.6645  -11.3518
            26  C1a C    37.4824  -12.7358
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     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 1
            22   12  19 1 #Up
            23   17  20 1 #Up
            24   20  21 1
            25   21  25 2
            26   24  26 1
            27   21  22 1
            28   22  23 1
            29   23  24 1


entry: C12862
name: --- - Nedaplatin
formula: C2H6N2O3Pt
kcf:
ATOM        8
            1   O2x O    25.8471  -18.1180
            2   Z   Pt   26.2829  -16.7873
            3   O7x O    25.1470  -15.9613
            4   C7x C    24.0113  -16.7873
            5   C1x C    24.4470  -18.1180
            6   N1a N    27.6977  -15.8643
            7   N1a N    27.6977  -17.6916
            8   O7x O    22.6792  -16.3564
BOND        8
            1     3   4 1
            2     4   5 1
            3     5   1 1
            4     2   6 1
            5     1   2 1
            6     2   7 1
            7     2   3 1
            8     4   8 2


entry: C12864
name: --- - Tamibarotene - Am 80
formula: C22H25NO3
kcf:
ATOM        26
            1   C8y C    30.4848  -17.2660
            2   C8y C    30.4779  -18.6631
            3   C1z C    31.6844  -19.3678
            4   C1x C    32.8978  -18.6753
            5   C1x C    32.9049  -17.2782
            6   C1z C    31.6984  -16.5735
            7   C8y C    24.4304  -16.5818
            8   C8x C    24.4374  -15.1775
            9   C8x C    23.2240  -14.4657
            10  C8y C    22.0034  -15.1653
            11  C8x C    21.9963  -16.5696
            12  C8x C    23.2097  -17.2743
            13  C8x C    29.2719  -16.5676
            14  C8y C    28.0590  -17.2661
            15  C8x C    28.0590  -18.6704
            16  C8x C    29.2719  -19.3761
            17  N1b N    26.8578  -16.5747
            18  C5a C    25.6440  -17.2733
            19  C6a C    20.7964  -14.4618
            20  O6a O    20.8020  -13.0646
            21  O6a O    19.5835  -15.1553
            22  C1a C    32.6795  -15.5724
            23  C1a C    30.6965  -15.5724
            24  C1a C    30.6825  -20.3496
            25  C1a C    32.6653  -20.3496
            26  O5a O    25.6301  -18.6703
BOND        28
            1    17  18 1
            2    18   7 1
            3     7   8 2
            4     8   9 1
            5     9  10 2
            6    10  11 1
            7    11  12 2
            8     1  13 1
            9    13  14 2
            10   14  15 1
            11   15  16 2
            12   16   2 1
            13   12   7 1
            14    5   6 1
            15   10  19 1
            16    6   1 1
            17   19  20 2
            18   19  21 1
            19    1   2 2
            20    6  22 1
            21    2   3 1
            22    6  23 1
            23    3   4 1
            24    3  24 1
            25    4   5 1
            26    3  25 1
            27   14  17 1
            28   18  26 2


entry: C12865
name: --- - Benzyl nicotinate - Nicotinic acid benzyl ester
formula: C13H11NO2
kcf:
ATOM        16
            1   N5x N    22.5154  -18.2391
            2   C8x C    22.5154  -19.6429
            3   C8x C    23.7340  -20.3448
            4   C8x C    24.9455  -19.6429
            5   C8y C    24.9455  -18.2391
            6   C8x C    23.7340  -17.5372
            7   C7a C    26.1524  -17.5372
            8   O7a O    27.3648  -18.2321
            9   C1b C    28.5772  -17.5302
            10  C8y C    29.7895  -18.2250
            11  C8x C    29.7939  -19.6223
            12  C8x C    31.0063  -20.3170
            13  C8x C    32.2142  -19.6146
            14  C8x C    32.2096  -18.2173
            15  C8x C    30.9973  -17.5224
            16  O7a O    26.1478  -16.1334
BOND        17
            1     7   8 1
            2     2   3 1
            3     8   9 1
            4     3   4 2
            5     9  10 1
            6     4   5 1
            7     5   6 2
            8     6   1 1
            9     5   7 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   15  10 1
            16    1   2 2
            17    7  16 2


entry: C12871
name: --- - Lopinavir
formula: C37H48N4O5
kcf:
ATOM        46
            1   C8x C    26.1306  -22.8115
            2   C8x C    25.4366  -24.0227
            3   C8x C    24.0406  -24.0271
            4   C8x C    23.3387  -22.8205
            5   C8y C    24.0328  -21.6093
            6   C8x C    25.4287  -21.6048
            7   C1b C    23.3276  -20.3970
            8   C8y C    33.0172  -18.9945
            9   O2a O    31.8060  -18.2933
            10  C1b C    30.5948  -18.9945
            11  C5a C    29.3836  -18.2933
            12  N1b N    28.1724  -18.9945
            13  C1c C    26.9612  -18.2933
            14  C1c C    25.7500  -18.9945
            15  C1b C    24.5388  -18.2933
            16  C1c C    23.3276  -18.9945
            17  N1b N    22.1164  -18.2933
            18  C5a C    20.9053  -18.9945
            19  C1c C    19.6941  -18.2933
            20  N1y N    18.4829  -18.9945
            21  C8y C    34.2300  -18.2962
            22  C8x C    35.4412  -18.9974
            23  C8x C    35.4395  -20.3970
            24  C8x C    34.2266  -21.0953
            25  C8y C    33.0155  -20.3941
            26  C1a C    34.2317  -16.8938
            27  C1a C    31.8002  -21.0938
            28  O5a O    29.3836  -16.8909
            29  C1b C    26.9612  -16.8909
            30  C8y C    25.7468  -16.1897
            31  C8x C    24.5407  -16.8902
            32  C8x C    23.3263  -16.1890
            33  C8x C    23.3263  -14.7866
            34  C8x C    24.5407  -14.0854
            35  C8x C    25.7553  -14.7866
            36  O1a O    25.7548  -20.3934
            37  O5a O    20.9053  -20.3970
            38  C1c C    19.6941  -16.4009
            39  C1a C    18.4796  -15.6997
            40  C1a C    20.9087  -15.6997
            41  C1x C    18.4846  -20.3941
            42  C1x C    17.2734  -21.0953
            43  C1x C    16.0605  -20.3970
            44  N1x N    16.0588  -18.9974
            45  C5x C    17.2700  -18.2962
            46  O5x O    17.2685  -16.8938
BOND        49
            1    21  22 1
            2    22  23 2
            3    23  24 1
            4    24  25 2
            5    25   8 1
            6    12  13 1
            7    21  26 1
            8    25  27 1
            9    13  14 1
            10   11  28 2
            11    5   7 1
            12   13  29 1 #Down
            13   14  15 1
            14   29  30 1
            15    1   2 2
            16   15  16 1
            17    2   3 1
            18   16  17 1
            19    8   9 1
            20   30  31 2
            21   31  32 1
            22   32  33 2
            23   33  34 1
            24   34  35 2
            25   35  30 1
            26   14  36 1 #Up
            27   16   7 1 #Down
            28   17  18 1
            29    3   4 2
            30   18  37 2
            31   18  19 1
            32   19  38 1 #Up
            33    9  10 1
            34   38  39 1
            35   19  20 1
            36   38  40 1
            37    4   5 1
            38   10  11 1
            39    5   6 2
            40   11  12 1
            41    6   1 1
            42   20  41 1
            43   41  42 1
            44   42  43 1
            45   43  44 1
            46   44  45 1
            47   45  20 1
            48    8  21 2
            49   45  46 2


entry: C12886
name: --- - Dialicor - Etafenone hydrochloride
formula: C21H27NO2. HCl
kcf:
ATOM        25
            1   C8x C    33.2480  -17.5331
            2   C8x C    33.2480  -16.1284
            3   C8x C    32.0286  -15.4261
            4   C8y C    30.8163  -16.1284
            5   C8y C    30.8163  -17.5331
            6   C8x C    32.0286  -18.2355
            7   C5a C    29.6086  -18.2283
            8   C1b C    28.3955  -17.5260
            9   C1b C    27.1823  -18.2212
            10  C8y C    25.9692  -17.5188
            11  O5a O    29.6069  -19.6331
            12  C8x C    24.7577  -15.4146
            13  C8x C    23.5429  -16.1141
            14  C8x C    23.5412  -17.5159
            15  C8x C    24.7543  -18.2183
            16  O2a O    29.5994  -15.4270
            17  C1b C    29.5982  -14.0223
            18  C1b C    28.3814  -13.3207
            19  C8x C    25.9503  -16.1320
            20  N1c N    28.3803  -11.9152
            21  C1b C    27.1728  -11.2193
            22  C1b C    29.6010  -11.2092
            23  C1a C    25.9804  -11.9090
            24  C1a C    30.8031  -11.9022
            25  X   Cl   36.7597  -17.0790
BOND        25
            1     5   6 2
            2     6   1 1
            3    10  19 2
            4    19  12 1
            5    12  13 2
            6    13  14 1
            7    14  15 2
            8    15  10 1
            9     5   7 1
            10    4  16 1
            11   16  17 1
            12    7   8 1
            13   17  18 1
            14    1   2 2
            15    8   9 1
            16    2   3 1
            17    9  10 1
            18    3   4 2
            19    7  11 2
            20    4   5 1
            21   18  20 1
            22   20  21 1
            23   20  22 1
            24   21  23 1
            25   22  24 1


entry: C12888
formula: C25H34O8
name:
--- 
- Hydrocortisone succinate
- 11beta,17,21-Trihydroxypregn-4-ene-3,20-dione 21-(hydrogensuccinate)
- Cortisol succinate

kcf:
ATOM        33
            1   C1x C    23.1000  -16.5900
            2   C5x C    23.1000  -17.9900
            3   C2x C    24.2900  -18.6900
            4   C2y C    25.4800  -17.9900
            5   C1z C    25.4800  -16.5900
            6   C1x C    24.2900  -15.8900
            7   C1x C    26.6700  -18.6900
            8   C1x C    27.9300  -17.9900
            9   C1y C    27.9300  -16.5900
            10  C1y C    26.6700  -15.8900
            11  C1y C    29.1200  -15.8900
            12  C1z C    29.1200  -14.4900
            13  C1x C    27.9300  -13.7900
            14  C1y C    26.6700  -14.4900
            15  C1x C    30.4500  -16.3100
            16  C1x C    31.2200  -15.1900
            17  C1z C    30.4500  -14.0700
            18  O5x O    21.9100  -18.6900
            19  C1a C    25.4800  -15.1900
            20  O1a O    25.4800  -13.7900
            21  C1a C    29.1200  -13.0900
            22  C5a C    30.4500  -12.3200
            23  C1b C    31.6400  -11.6200
            24  O5a O    29.2600  -11.6200
            25  O7a O    32.8300  -12.3200
            26  O1a O    31.7800  -13.7200
            27  C7a C    34.0200  -11.6200
            28  C1b C    35.2100  -12.3200
            29  O7a O    34.0200  -10.2200
            30  C1b C    36.4000  -11.6200
            31  C6a C    37.5900  -12.3200
            32  O6a O    38.7800  -11.6200
            33  O6a O    37.5900  -13.7200
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   14  20 1 #Up
            24   12  21 1 #Up
            25   22  23 1
            26   22  24 2
            27   23  25 1
            28   17  22 1 #Up
            29   17  26 1 #Down
            30   25  27 1
            31   27  28 1
            32   27  29 2
            33   28  30 1
            34   30  31 1
            35   31  32 1
            36   31  33 2


entry: C12889
name: --- - n-Decanohydroxamic acid - Decanohydroxamic acid
formula: C10H21NO2
kcf:
ATOM        13
            1   N1b N    23.8905  -21.7388
            2   C5a C    25.1030  -21.0368
            3   C1b C    26.3155  -21.7316
            4   C1b C    27.6679  -21.0297
            5   C1a C    29.2304  -21.7246
            6   O5a O    25.0999  -19.6329
            7   O1b O    22.6740  -21.0383
            8   C1b C    26.3155  -21.7316
            9   C1b C    27.6679  -21.0297
            10  C1b C    26.3155  -21.7316
            11  C1b C    27.6679  -21.0297
            12  C1b C    26.3155  -21.7316
            13  C1b C    27.6679  -21.0297
BOND        12
            1     2   6 2
            2     1   2 1
            3     1   7 1
            4     3   4 1
            5     4   5 1
            6     8   9 1
            7     3   9 1
            8    10  11 1
            9     8  11 1
            10   12  13 1
            11   10  13 1
            12   12   2 1


entry: C12891
name: --- - Acetylspiramycin - Spiramycin II
formula: C45H76N2O15
comment: Component of Spiramycin [DR:D05908]
kcf:
ATOM        62
            1   C1y C    26.0065  -22.9878
            2   C1y C    27.1221  -23.6404
            3   O2a O    24.8954  -23.6404
            4   C1y C    26.0065  -21.7061
            5   C1y C    28.2500  -22.9878
            6   N1c N    27.1221  -24.9290
            7   C1y C    23.7855  -24.2818
            8   O2x O    27.1221  -21.0647
            9   C1a C    24.9012  -21.0647
            10  C1y C    28.2500  -21.7061
            11  O1a O    29.3668  -23.6404
            12  C1a C    28.2386  -25.5692
            13  C1a C    26.0122  -25.5692
            14  C1x C    23.7855  -25.5634
            15  O2x O    22.6575  -23.6404
            16  O2a O    30.4999  -19.0840
            17  C1z C    22.6575  -26.2161
            18  C1y C    21.5418  -24.2818
            19  C1y C    27.0598  -15.3977
            20  C1y C    21.5418  -25.5634
            21  C1a C    21.7876  -27.4466
            22  O1a O    23.5626  -27.6070
            23  C1a C    20.4366  -23.6404
            24  C1y C    27.1242  -14.0752
            25  C1y C    25.9672  -16.0676
            26  O1a O    20.4366  -26.2161
            27  C1x C    25.9034  -13.4282
            28  C1b C    28.1583  -13.4224
            29  C1y C    25.9962  -17.4588
            30  O2a O    25.0082  -15.5718
            31  C1y C    25.9034  -12.1295
            32  C4a C    29.2807  -14.0582
            33  C1x C    24.7754  -18.0542
            34  C1y C    24.7696  -11.4881
            35  C1a C    27.0133  -11.4825
            36  O4a O    30.3906  -13.4054
            37  C7x C    23.6073  -17.4072
            38  C2x C    23.6597  -12.1295
            39  O2a O    24.7696  -10.2073
            40  O7x O    22.4407  -18.0486
            41  O7x O    23.6073  -16.1188
            42  C2x C    23.6597  -13.4282
            43  C1y C    21.2900  -17.3491
            44  C2x C    22.5203  -14.0752
            45  C1x C    21.2730  -15.9867
            46  C1a C    20.2028  -18.0143
            47  C2x C    22.5499  -15.3806
            48  C1a C    24.9978  -14.2894
            49  O7a O    27.0975  -18.1338
            50  C7a C    27.0987  -19.3538
            51  O7a O    28.2770  -20.0327
            52  C1a C    25.9682  -20.0347
            53  C1y C    23.6604   -9.5669
            54  O2x O    23.6644   -8.2912
            55  C1y C    22.5551   -7.6507
            56  C1y C    21.4459   -8.2912
            57  C1x C    21.4459   -9.5720
            58  C1x C    22.5551  -10.2124
            59  C1a C    22.5551   -6.3699
            60  N1c N    20.3367   -7.6507
            61  C1a C    20.3367   -6.3699
            62  C1a C    19.2274   -8.2912
BOND        65
            1    19  25 1
            2    20  26 1 #Up
            3    24  27 1
            4    24  28 1 #Down
            5    25  29 1
            6    25  30 1 #Down
            7    27  31 1
            8    28  32 1
            9    29  33 1
            10   31  34 1
            11   31  35 1 #Down
            12   32  36 2
            13   33  37 1
            14   34  38 1
            15   34  39 1 #Down
            16   37  40 1
            17   37  41 2
            18   38  42 2
            19   40  43 1
            20   42  44 1
            21   43  45 1
            22   43  46 1 #Down
            23   44  47 2
            24    8  10 1
            25   18  20 1
            26   45  47 1
            27   30  48 1
            28    1   2 1
            29    1   3 1 #Down
            30    1   4 1
            31    2   5 1
            32    2   6 1 #Up
            33    7   3 1 #Up
            34    4   8 1
            35    4   9 1 #Up
            36    5  10 1
            37    5  11 1 #Down
            38    6  12 1
            39   29  49 1 #Down
            40    6  13 1
            41   49  50 1
            42    7  14 1
            43   50  51 2
            44    7  15 1
            45   50  52 1
            46   53  39 1 #Up
            47   10  16 1 #Up
            48   14  17 1
            49   15  18 1
            50   19  16 1 #Down
            51   17  20 1
            52   53  54 1
            53   54  55 1
            54   55  56 1
            55   56  57 1
            56   57  58 1
            57   58  53 1
            58   17  21 1 #Down
            59   55  59 1 #Down
            60   17  22 1 #Up
            61   56  60 1 #Down
            62   18  23 1 #Down
            63   60  61 1
            64   19  24 1
            65   60  62 1


entry: C12893
name: --- - Magnesium carbonate - Magnesium carbonate anhydrous
formula: CO3. Mg
kcf:
ATOM        5
            1   C6a C    29.6167  -22.2624
            2   O6a O    29.6097  -20.8624
            3   O0  O    28.4079  -22.9685 #-
            4   O0  O    30.8327  -22.9562 #-
            5   Z   Mg   25.3432  -21.5991 #2+
BOND        3
            1     1   3 1
            2     1   4 1
            3     1   2 2


entry: C12896
name: --- - Carpipramine maleate
formula: C28H38N4O. C4H4O4
kcf:
ATOM        41
            1   C2b C    33.4135  -17.9148
            2   C2b C    31.7163  -17.9205
            3   C6a C    34.0876  -19.0888
            4   C6a C    31.0478  -19.1003
            5   O6a O    33.4192  -20.2570
            6   O6a O    29.6877  -19.1003
            7   O6a O    31.7277  -20.2687
            8   O6a O    35.4690  -19.0875
            9   C1x C    21.9832  -20.6404
            10  C8y C    21.1488  -19.5278
            11  C8y C    21.4964  -18.2066
            12  N1y N    22.7481  -17.5808
            13  C1x C    23.3740  -20.6404
            14  C8y C    23.9303  -18.2066
            15  C8y C    24.2084  -19.5973
            16  C8x C    20.4535  -17.2331
            17  C8x C    19.1322  -17.5808
            18  C8x C    18.7845  -18.9715
            19  C8x C    19.8276  -19.9450
            20  C8x C    25.5296  -20.0145
            21  C8x C    26.5727  -19.1105
            22  C8x C    26.2945  -17.7199
            23  C8x C    24.9733  -17.3026
            24  C1b C    22.7481  -16.1900
            25  C1b C    23.9303  -15.4947
            26  C1b C    25.1375  -16.1852
            27  N1y N    26.3181  -15.4969
            28  C1x C    27.5065  -16.1766
            29  C1x C    28.7081  -15.4764
            30  C1z C    28.7025  -14.0857
            31  C1x C    27.5140  -13.4060
            32  C1x C    26.3125  -14.1062
            33  N1y N    29.9150  -13.3788
            34  C1x C    31.1315  -14.0741
            35  C1x C    32.3330  -13.3734
            36  C1x C    32.3268  -11.9827
            37  C1x C    31.1102  -11.2874
            38  C1x C    29.9088  -11.9880
            39  C5a C    29.8945  -15.3473
            40  O5a O    29.8716  -16.7459
            41  N1a N    31.2013  -14.8382
BOND        44
            1     4   6 1
            2     4   7 2
            3     1   2 2
            4     1   3 1
            5     2   4 1
            6     3   5 1
            7     3   8 2
            8    11  12 1
            9     9  13 1
            10   12  14 1
            11   10  11 1
            12   13  15 1
            13    9  10 1
            14   14  15 1
            15   11  16 2
            16   16  17 1
            17   17  18 2
            18   18  19 1
            19   10  19 2
            20   15  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   14  23 2
            25   12  24 1
            26   24  25 1
            27   25  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   30  33 1
            36   33  34 1
            37   34  35 1
            38   35  36 1
            39   36  37 1
            40   37  38 1
            41   33  38 1
            42   30  39 1
            43   39  40 2
            44   39  41 1


entry: C12905
name: --- - Variotin - Pecilocin
formula: C17H25NO3
kcf:
ATOM        21
            1   O1a O    28.1231  -21.0156
            2   C1x C    18.0065  -20.9524
            3   N1y N    18.4429  -19.6202
            4   C5x C    17.3057  -18.7931
            5   C1x C    16.1686  -19.6202
            6   C1x C    16.6048  -20.9524
            7   C5a C    19.6492  -18.9134
            8   C2b C    20.8599  -19.6144
            9   C2b C    22.0706  -18.9134
            10  C2b C    23.2814  -19.6144
            11  C2b C    24.4921  -18.9134
            12  C2c C    25.7027  -19.6144
            13  C2b C    26.9135  -18.9134
            14  C1c C    28.1241  -19.6144
            15  C1b C    29.3348  -18.9134
            16  C1b C    30.5455  -19.6144
            17  C1b C    31.7561  -18.9134
            18  O5a O    19.6456  -17.5116
            19  C1a C    25.7027  -21.0162
            20  O5x O    17.3057  -17.3913
            21  C1a C    32.9590  -19.6058
BOND        21
            1    10  11 2
            2     6   2 1
            3    11  12 1
            4    12  13 2
            5     3   7 1
            6    13  14 1
            7     2   3 1
            8    14  15 1
            9     7   8 1
            10   15  16 1
            11    3   4 1
            12   16  17 1
            13    8   9 2
            14    7  18 2
            15    4   5 1
            16   12  19 1
            17    9  10 1
            18    5   6 1
            19    4  20 2
            20   14   1 1 #Up
            21   17  21 1


entry: C12915
name: --- - Nemonapride
formula: C21H26ClN3O2
kcf:
ATOM        27
            1   C1y C    25.8114  -17.3211
            2   C1x C    26.1707  -18.6635
            3   C1x C    27.5585  -18.7368
            4   N1y N    28.0566  -17.4394
            5   C1y C    26.9770  -16.5646
            6   C8y C    22.1532  -16.6333
            7   C8y C    22.1532  -15.2242
            8   C8x C    20.9488  -17.3289
            9   C5a C    23.3751  -17.3289
            10  C8x C    20.9488  -14.5169
            11  O2a O    23.3751  -14.5169
            12  C8y C    19.7269  -16.6333
            13  N1b N    24.5910  -16.6273
            14  O5a O    23.3751  -18.7378
            15  C8y C    19.7269  -15.2242
            16  X   Cl   18.5110  -17.3289
            17  N1b N    18.5110  -14.5169
            18  C1a C    17.2974  -15.2123
            19  C1b C    29.2580  -16.7306
            20  C8y C    30.4760  -17.4186
            21  C8x C    30.4160  -18.8142
            22  C8x C    31.7038  -19.5022
            23  C8x C    32.9086  -18.7914
            24  C8x C    32.8953  -17.3928
            25  C8x C    31.6775  -16.7048
            26  C1a C    27.0508  -15.1677
            27  C1a C    23.3765  -13.0900
BOND        29
            1     8  12 1
            2     9  13 1
            3     9  14 2
            4    10  15 1
            5    12  16 1
            6     1  13 1 #Up
            7    15  17 1
            8    12  15 2
            9     6   7 1
            10    6   8 2
            11   17  18 1
            12    6   9 1
            13    2   3 1
            14    4  19 1
            15    3   4 1
            16   19  20 1
            17    4   5 1
            18    5   1 1
            19    1   2 1
            20    7  10 2
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   24  25 2
            26   25  20 1
            27    7  11 1
            28    5  26 1 #Up
            29   11  27 1


entry: C12919
name: --- - 1-alpha,24(R)-Dihydroxyvitamin D3
formula: C27H44O3
kcf:
ATOM        30
            1   C1y C    26.2789  -17.4447
            2   C1z C    26.2497  -16.0776
            3   C2y C    25.1036  -18.1311
            4   C1x C    28.6465  -17.3981
            5   C1y C    27.4249  -15.3736
            6   C1x C    25.0804  -15.4028
            7   C1a C    26.2380  -14.7046
            8   C1x C    23.8410  -17.4622
            9   C2b C    25.1095  -19.5041
            10  C1x C    28.6175  -16.0310
            11  C1c C    27.4307  -14.0065
            12  C1x C    23.8994  -16.0950
            13  C2b C    23.9227  -20.1906
            14  C1b C    28.6116  -13.3141
            15  C1a C    26.2323  -13.3141
            16  C2y C    22.7360  -19.5157
            17  C1b C    29.8042  -14.0065
            18  C1x C    22.7301  -18.1428
            19  C2y C    21.5491  -20.1965
            20  C1c C    30.9852  -13.3141
            21  C1y C    21.5491  -17.4563
            22  C1y C    20.3624  -19.5157
            23  C1c C    32.1721  -14.0065
            24  O1a O    30.9736  -11.9471
            25  C1x C    20.3624  -18.1428
            26  O1a O    21.5375  -16.0833
            27  O1a O    19.1755  -20.1965
            28  C2a C    21.5393  -21.5823
            29  C1a C    32.1658  -15.3984
            30  C1a C    33.3807  -13.3160
BOND        32
            1     1   4 1
            2     2   5 1
            3     2   6 1
            4     2   7 1 #Up
            5     3   8 1
            6     3   9 2
            7     4  10 1
            8     5  11 1
            9     6  12 1
            10    9  13 1
            11   11  14 1
            12   11  15 1 #Down
            13   13  16 2
            14   14  17 1
            15   16  18 1
            16   16  19 1
            17   17  20 1
            18   18  21 1
            19   19  22 1
            20   20  23 1
            21   20  24 1 #Down
            22   21  25 1
            23   21  26 1 #Down
            24   22  27 1 #Up
            25    5  10 1
            26    8  12 1
            27   22  25 1
            28   19  28 2
            29    1   2 1
            30   23  29 1
            31    1   3 1
            32   23  30 1


entry: C12933
name: --- - Rolitetracycline nitrate
formula: (C27H33N3O8)2. 2HNO3. 3H2O
kcf:
ATOM        87
            1   N2b N    35.2491  -17.7108 #+
            2   O1b O    34.0338  -18.3998
            3   O3a O    35.3132  -16.3013
            4   O0  O    36.4517  -18.4056 #-
            5   C8x C    13.9715  -18.4550
            6   C8x C    13.9715  -19.8964
            7   C8y C    15.1803  -20.5938
            8   C8x C    15.1803  -17.7576
            9   C8y C    16.3893  -18.4550
            10  C8y C    16.3893  -19.8964
            11  C5x C    17.5982  -20.5938
            12  C1z C    17.5982  -17.7576
            13  C1y C    18.8071  -18.5015
            14  C2y C    18.8071  -19.8964
            15  C2y C    20.0161  -20.5938
            16  C1x C    20.0625  -17.8041
            17  C1y C    21.2249  -18.5015
            18  C1z C    21.2249  -19.8964
            19  C5x C    22.4339  -20.5938
            20  C2y C    23.6427  -19.9429
            21  C2y C    23.6427  -18.5481
            22  C1y C    22.4803  -17.8041
            23  C5a C    24.8517  -20.6404
            24  N1b N    26.0606  -19.9429
            25  C1b C    27.2695  -20.6404
            26  N1y N    28.4783  -19.9429
            27  C1x C    29.7803  -20.5009
            28  C1x C    30.7102  -19.4780
            29  C1x C    30.0128  -18.2226
            30  C1x C    28.6178  -18.5481
            31  N1c N    22.4803  -16.4092
            32  C1a C    23.6892  -15.7583
            33  C1a C    21.2714  -15.7117
            34  C1a C    18.1562  -16.2691
            35  O1a O    16.9008  -16.2691
            36  O1a O    15.1803  -21.9888
            37  O5x O    17.5982  -21.9888
            38  O1a O    20.0161  -21.9888
            39  O5x O    22.4339  -22.0353
            40  O5a O    24.8517  -22.0353
            41  O1a O    24.8982  -17.8506
            42  O1a O    21.2249  -21.2913
            43  O0  O    35.9111  -21.6304
            44  N2b N    35.2491  -17.7108 #+
            45  O1b O    34.0338  -18.3998
            46  O3a O    35.3132  -16.3013
            47  O0  O    36.4517  -18.4056 #-
            48  C8x C    13.9715  -18.4550
            49  C8x C    15.1803  -17.7576
            50  C8y C    16.3893  -18.4550
            51  C8y C    16.3893  -19.8964
            52  C5x C    17.5982  -20.5938
            53  C2y C    18.8071  -19.8964
            54  C1y C    18.8071  -18.5015
            55  C1x C    20.0625  -17.8041
            56  C1y C    21.2249  -18.5015
            57  C1z C    21.2249  -19.8964
            58  C2y C    20.0161  -20.5938
            59  O1a O    20.0161  -21.9888
            60  C5x C    22.4339  -20.5938
            61  O5x O    22.4339  -22.0353
            62  C2y C    23.6427  -19.9429
            63  C2y C    23.6427  -18.5481
            64  O1a O    24.8982  -17.8506
            65  C1y C    22.4803  -17.8041
            66  N1c N    22.4803  -16.4092
            67  C1a C    23.6892  -15.7583
            68  C1a C    21.2714  -15.7117
            69  C5a C    24.8517  -20.6404
            70  O5a O    24.8517  -22.0353
            71  N1b N    26.0606  -19.9429
            72  C1b C    27.2695  -20.6404
            73  N1y N    28.4783  -19.9429
            74  C1x C    29.7803  -20.5009
            75  C1x C    30.7102  -19.4780
            76  C1x C    30.0128  -18.2226
            77  C1x C    28.6178  -18.5481
            78  O1a O    21.2249  -21.2913
            79  C1z C    17.5982  -17.7576
            80  C1a C    18.1562  -16.2691
            81  O1a O    16.9008  -16.2691
            82  O5x O    17.5982  -21.9888
            83  C8y C    15.1803  -20.5938
            84  C8x C    13.9715  -19.8964
            85  O1a O    15.1803  -21.9888
            86  O0  O    35.9111  -21.6304
            87  O0  O    35.9111  -21.6304
BOND        90
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4    44  45 1
            5    44  46 2
            6    44  47 1
            7     9   8 2
            8    25  26 1
            9     8   5 1
            10   13  14 1
            11   14  15 2
            12   26  27 1
            13   27  28 1
            14   28  29 1
            15   29  30 1
            16   30  26 1
            17   15  18 1
            18   22  31 1 #Down
            19   17  16 1
            20   31  32 1
            21   16  13 1
            22   31  33 1
            23    5   6 2
            24    6   7 1
            25   12  34 1 #Down
            26    9  10 1
            27   12  35 1 #Up
            28   10  11 1
            29    7  36 1
            30   11  14 1
            31   11  37 2
            32   17  18 1
            33   15  38 1
            34   18  19 1
            35   19  39 2
            36   19  20 1
            37   23  40 2
            38   20  21 2
            39   21  41 1
            40   21  22 1
            41   18  42 1 #Down
            42   22  17 1
            43   13  12 1
            44   20  23 1
            45   12   9 1
            46   23  24 1
            47    7  10 2
            48   24  25 1
            49   50  49 2
            50   72  73 1
            51   49  48 1
            52   54  53 1
            53   53  58 2
            54   73  74 1
            55   74  75 1
            56   75  76 1
            57   76  77 1
            58   77  73 1
            59   58  57 1
            60   65  66 1 #Down
            61   56  55 1
            62   66  67 1
            63   55  54 1
            64   66  68 1
            65   48  84 2
            66   84  83 1
            67   79  80 1 #Down
            68   50  51 1
            69   79  81 1 #Up
            70   51  52 1
            71   83  85 1
            72   52  53 1
            73   52  82 2
            74   56  57 1
            75   58  59 1
            76   57  60 1
            77   60  61 2
            78   60  62 1
            79   69  70 2
            80   62  63 2
            81   63  64 1
            82   63  65 1
            83   57  78 1 #Down
            84   65  56 1
            85   54  79 1
            86   62  69 1
            87   79  50 1
            88   69  71 1
            89   83  51 2
            90   71  72 1


entry: C12937
name: --- - Clocapramine dihydrochloride
formula: C28H37ClN4O. 2HCl
kcf:
ATOM        36
            1   C1x C    21.3393  -18.9443
            2   C8y C    20.5074  -17.8352
            3   C8y C    20.8541  -16.5181
            4   N1y N    22.1018  -15.9635
            5   C1x C    22.7257  -18.9443
            6   C8y C    23.3496  -16.5874
            7   C8y C    23.6269  -17.9045
            8   C8x C    19.8142  -15.5476
            9   C8x C    18.4971  -15.9635
            10  C8y C    18.1505  -17.2806
            11  C8x C    19.1903  -18.2511
            12  C8x C    24.9440  -18.3204
            13  C8x C    25.9838  -17.4192
            14  C8x C    25.7065  -16.0328
            15  C8x C    24.3894  -15.6169
            16  X   Cl   16.8334  -17.6965
            17  C1b C    22.1333  -14.5775
            18  C1b C    23.3251  -13.9247
            19  C1b C    24.5405  -14.6629
            20  N1y N    25.7536  -13.9982
            21  C1x C    26.9657  -14.7341
            22  C1x C    28.1814  -14.0676
            23  C1z C    28.2120  -12.6816
            24  C1x C    26.9998  -11.9456
            25  C1x C    25.7842  -12.6120
            26  N1y N    29.4100  -12.0250
            27  C1x C    30.5677  -12.7283
            28  C1x C    31.7836  -12.0620
            29  C1x C    31.8145  -10.6760
            30  C1x C    30.6568   -9.9727
            31  C1x C    29.3716  -10.6389
            32  C5a C    29.5389  -14.0269
            33  N1a N    30.7393  -13.3642
            34  O5a O    29.5122  -15.4089
            35  X   Cl   29.9976  -17.4233
            36  X   Cl   29.9976  -17.4233
BOND        38
            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     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18   10  16 1
            19    4  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   20  25 1
            29   23  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   26  31 1
            36   23  32 1
            37   32  33 1
            38   32  34 2


entry: C12942
name: --- - Paraformaldehyde
formula: (CH2O)mon
comment: polymer
kcf:
ATOM        2
            1   O0  O    30.2750  -19.1667
            2   C2a C    29.4500  -19.1667
BOND        1
            1     1   2 2


entry: C12946
name: --- - Butoctamide hydrogen succinate - Butoctamide semisuccinate
formula: C16H29NO5
kcf:
ATOM        22
            1   O6a O    15.3143  -14.4870
            2   C6a C    16.5256  -15.1811
            3   C1b C    17.7369  -14.4798
            4   C1b C    18.9481  -15.1739
            5   C7a C    20.1594  -14.4727
            6   O7a O    21.3707  -15.1670
            7   C1c C    22.5820  -14.4657
            8   C1b C    23.7932  -15.1598
            9   C5a C    25.0045  -14.4586
            10  N1b N    26.2158  -15.1527
            11  C1b C    27.4270  -14.4514
            12  C1c C    28.6383  -15.1457
            13  O6a O    16.5287  -16.5836
            14  O7a O    20.1564  -13.0701
            15  C1a C    22.5789  -13.0632
            16  O5a O    25.0014  -13.0560
            17  C1b C    28.6427  -16.5482
            18  C1a C    29.8596  -17.2456
            19  C1b C    29.8508  -14.4405
            20  C1b C    31.0675  -15.1379
            21  C1b C    32.2800  -14.4327
            22  C1a C    33.4968  -15.1301
BOND        21
            1     5   6 1
            2    11  12 1
            3     1   2 1
            4     2  13 2
            5     6   7 1
            6     5  14 2
            7     3   4 1
            8     7  15 1
            9     7   8 1
            10    9  16 2
            11   12  17 1
            12    8   9 1
            13   17  18 1
            14    4   5 1
            15   12  19 1
            16    9  10 1
            17   19  20 1
            18    2   3 1
            19   20  21 1
            20   10  11 1
            21   21  22 1


entry: C12948
name: --- - Mazaticol hydrochloride - KAO 264
formula: C21H27NO3S2. HCl
kcf:
ATOM        28
            1   C1y C    14.3605  -44.4094
            2   N1y N    14.0536  -42.8335
            3   C1z C    14.8846  -44.7852
            4   C1x C    13.6363  -44.3783
            5   C1y C    14.0536  -43.6611
            6   C1x C    15.4949  -43.6645
            7   C1y C    13.1087  -44.7542
            8   C1x C    14.7743  -44.0783
            9   C1x C    13.3260  -44.0783
            10  O7a O    12.4708  -44.3852
            11  C7a C    11.8294  -44.7473
            12  O7a O    11.8329  -45.4680
            13  C1a C    14.4667  -45.4958
            14  C1a C    15.5958  -45.1958
            15  C1d C    11.1924  -44.3775
            16  C8y C    11.1942  -43.6409
            17  C8y C    10.5537  -44.7442
            18  O1a O    10.5500  -44.0042
            19  C8x C    11.7944  -43.2077
            20  C8x C    11.5684  -42.5066
            21  C8x C    10.8319  -42.5049
            22  S2x S    10.6026  -43.2048
            23  S2x S     9.8791  -44.4423
            24  C8x C     9.3849  -44.9885
            25  C8x C     9.7517  -45.6272
            26  C8x C    10.4726  -45.4758
            27  C1a C    14.0458  -42.0083
            28  X   Cl   17.0583  -43.8375
BOND        30
            1     3  13 1
            2     3  14 1
            3     1   2 1
            4    11  15 1
            5     1   3 1
            6    15  16 1
            7     1   4 1
            8    15  17 1
            9     2   5 1
            10   15  18 1
            11    3   6 1
            12    4   7 1
            13    5   8 1
            14    5   9 1
            15   16  19 2
            16   19  20 1
            17   20  21 2
            18   21  22 1
            19   22  16 1
            20    7  10 1
            21   10  11 1
            22   11  12 2
            23    6   8 1
            24   17  23 1
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  17 2
            29    7   9 1
            30    2  27 1


entry: C12954
name: --- - Dilazep dihydrochloride
formula: C31H44N2O10. 2HCl
kcf:
ATOM        45
            1   N1y N    28.5600  -14.3500
            2   C1x C    28.9800  -12.9500
            3   C1x C    30.1700  -12.3900
            4   C1x C    29.5400  -15.4000
            5   C1x C    31.4300  -12.8800
            6   C1x C    30.9400  -15.4000
            7   N1y N    31.7800  -14.3500
            8   C8y C    18.9000  -15.7500
            9   C8y C    18.9000  -14.3500
            10  C8x C    20.0900  -13.6500
            11  C8y C    21.2800  -14.3500
            12  C8x C    21.2800  -15.7500
            13  C8y C    20.0900  -16.4500
            14  O2a O    20.0900  -17.8500
            15  C1a C    18.9000  -18.5500
            16  O2a O    17.6400  -16.4500
            17  C1a C    16.4500  -15.7500
            18  O2a O    17.6400  -13.6500
            19  C1a C    17.6400  -12.2500
            20  C7a C    22.5400  -13.6500
            21  O7a O    23.7300  -14.3500
            22  C1b C    24.9200  -13.6500
            23  C1b C    26.1800  -14.3500
            24  C1b C    27.3700  -13.6500
            25  O7a O    22.5400  -12.2500
            26  C1b C    32.9700  -13.6500
            27  C1b C    34.1600  -14.3500
            28  C1b C    35.4200  -13.6500
            29  O7a O    36.6100  -14.3500
            30  C7a C    37.8000  -13.6500
            31  C8y C    38.9900  -14.2800
            32  O7a O    37.8000  -12.2500
            33  C8x C    38.9900  -15.7500
            34  C8y C    40.1800  -16.4500
            35  C8y C    41.4400  -15.7500
            36  C8y C    41.4400  -14.2800
            37  C8x C    40.1800  -13.5800
            38  O2a O    40.1800  -17.8500
            39  C1a C    41.4400  -18.5500
            40  O2a O    42.6300  -16.4500
            41  C1a C    43.8200  -15.7500
            42  O2a O    42.6300  -13.5800
            43  C1a C    42.6300  -12.2500
            44  X   Cl   29.4000  -17.6400
            45  X   Cl   29.4000  -17.6400
BOND        45
            1     1   2 1
            2     2   3 1
            3     1   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   7 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13   8 1
            14   13  14 1
            15   14  15 1
            16    8  16 1
            17   16  17 1
            18    9  18 1
            19   18  19 1
            20   11  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   20  25 2
            26   24   1 1
            27    7  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33   30  32 2
            34   31  33 2
            35   33  34 1
            36   34  35 2
            37   35  36 1
            38   36  37 2
            39   31  37 1
            40   34  38 1
            41   38  39 1
            42   35  40 1
            43   40  41 1
            44   36  42 1
            45   42  43 1


entry: C12958
name: --- - Phenylacetylglycine dimethylamide - Ralgin
formula: C12H16N2O2
kcf:
ATOM        16
            1   N1c N    16.6374  -13.5691
            2   C1b C    17.8476  -12.8725
            3   C5a C    19.0579  -13.5622
            4   N1c N    20.2679  -12.8656
            5   O5a O    19.0609  -14.9622
            6   C1a C    20.2661  -11.4654
            7   C1a C    21.4824  -13.5606
            8   C8y C    15.4380  -12.8743
            9   C5a C    16.6356  -14.9569
            10  O5a O    17.8602  -15.6663
            11  C8x C    15.4400  -11.4633
            12  C8x C    14.2308  -10.7629
            13  C8x C    13.0195  -11.4599
            14  C8x C    13.0175  -12.8709
            15  C8x C    14.2268  -13.5714
            16  C1a C    15.4101  -15.6622
BOND        16
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 2
            5     4   6 1
            6     4   7 1
            7     1   8 1
            8     1   9 1
            9     9  10 2
            10    8  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15    8  15 1
            16    9  16 1


entry: C12959
name: --- - Dimetacrine tartrate - Dimetacrine bitartrate
formula: C20H26N2. C4H6O6
kcf:
ATOM        32
            1   C8x C    11.6200  -16.8000
            2   C8x C    11.6200  -18.2000
            3   C8x C    12.8100  -18.9000
            4   C8x C    12.8100  -16.1000
            5   C8y C    14.0000  -16.8000
            6   C8y C    14.0000  -18.2000
            7   C1z C    15.1900  -18.9000
            8   N1y N    15.2600  -16.1000
            9   C8y C    16.4500  -16.8000
            10  C8y C    16.4500  -18.2000
            11  C8x C    17.6400  -18.9000
            12  C8x C    18.8300  -18.2000
            13  C8x C    18.8300  -16.8000
            14  C1a C    14.0000  -19.6000
            15  C1a C    16.4500  -19.6000
            16  C1b C    15.2600  -14.7000
            17  C1b C    16.4500  -14.0000
            18  C1b C    17.6400  -14.7000
            19  C8x C    17.6400  -16.1000
            20  N1c N    18.9000  -14.0000
            21  C1a C    20.0900  -14.7000
            22  C1a C    18.9000  -12.6000
            23  O6a O    24.6400  -16.4500
            24  C6a C    25.9000  -15.7500
            25  C1c C    27.0900  -16.4500
            26  C1c C    28.2800  -15.7500
            27  C6a C    29.5400  -16.4500
            28  O6a O    30.7300  -15.7500
            29  O6a O    25.9000  -14.3500
            30  O1a O    27.0900  -17.8500
            31  O1a O    28.2800  -14.3500
            32  O6a O    29.5400  -17.8500
BOND        33
            1    17  18 1
            2     9   8 1
            3     8   5 1
            4    18  20 1
            5     3   6 2
            6    20  21 1
            7     5   4 2
            8    20  22 1
            9     4   1 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  19 2
            15   19   9 1
            16    1   2 2
            17    7  14 1
            18    2   3 1
            19    7  15 1
            20    5   6 1
            21    8  16 1
            22    6   7 1
            23   16  17 1
            24    7  10 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   24  29 2
            31   25  30 1 #Up
            32   26  31 1 #Up
            33   27  32 2


entry: C12962
name: --- - Cyphenothrin
formula: C24H25NO3
kcf:
ATOM        28
            1   C2c C    -3.7281  -12.7947
            2   C2b C    -3.0136  -12.3822
            3   C1y C    -2.2992  -12.7947
            4   C8y C     1.3875  -12.7958
            5   C8x C     1.3875  -13.6208
            6   C8x C     2.1037  -14.0333
            7   C8x C     2.8157  -13.6208
            8   C8y C     2.8157  -12.7958
            9   C8x C     2.1037  -12.3833
            10  O2a O     3.5305  -12.3839
            11  C8y C     4.2446  -12.7969
            12  C8x C     4.2408  -13.6207
            13  C8x C     4.9549  -14.0338
            14  C8x C     5.6697  -13.6218
            15  C8x C     5.6703  -12.7968
            16  C8x C     4.9561  -12.3838
            17  C1c C     0.6732  -12.3830
            18  O7a O    -0.0414  -12.7951
            19  C7a C    -0.7557  -12.3822
            20  C1y C    -1.4704  -12.7944
            21  O7a O    -0.7553  -11.5572
            22  C1z C    -1.8844  -13.5108
            23  C1a C    -3.7281  -13.6197
            24  C1a C    -4.4426  -12.3822
            25  C1a C    -2.3042  -14.2208
            26  C1a C    -1.4792  -14.2208
            27  C3b C     0.6737  -11.5580
            28  N3a N     0.6667  -10.7292
BOND        30
            1    12  13 1
            2    13  14 2
            3    14  15 1
            4    15  16 2
            5    16  11 1
            6     8   9 2
            7     4  17 1
            8     9   4 1
            9    17  18 1
            10    1   2 2
            11   18  19 1
            12    8  10 1
            13   19  20 1
            14   19  21 2
            15   10  11 1
            16   20   3 1
            17   20  22 1
            18   22   3 1
            19    2   3 1
            20    1  23 1
            21    4   5 2
            22    1  24 1
            23    5   6 1
            24   22  25 1
            25    6   7 2
            26   22  26 1
            27    7   8 1
            28   17  27 1
            29   11  12 2
            30   27  28 3


entry: C12967
name: --- - Tocoretinate - Tretinoin tocoferil
formula: C49H76O3
kcf:
ATOM        52
            1   C2y C     5.7549  -20.3400
            2   C1z C     5.0302  -19.9223
            3   C2y C     5.7549  -21.1753
            4   C1x C     4.3172  -20.3400
            5   C1a C     5.4367  -19.2017
            6   C1a C     4.6090  -19.2017
            7   C1x C     5.0302  -21.5853
            8   C1a C     6.4720  -21.5853
            9   C1x C     4.3172  -21.1753
            10  C2b C     6.4721  -19.9297
            11  C2b C     7.1863  -20.3427
            12  C2c C     7.8958  -19.9292
            13  C2b C     8.6083  -20.3375
            14  C2b C     9.3208  -19.9250
            15  C2b C    10.0333  -20.3333
            16  C2c C    10.7458  -19.9208
            17  C2b C    11.4583  -20.3292
            18  C7a C    12.1708  -19.9167
            19  O7a O    12.8833  -20.3250
            20  O7a O    12.1690  -19.0917
            21  C8y C    13.5965  -19.9102
            22  C1a C     7.8928  -19.1042
            23  C1a C    10.7440  -19.0958
            24  C8y C    14.3101  -20.3200
            25  C8y C    14.3048  -18.6700
            26  C8y C    13.5917  -19.0848
            27  C8y C    15.0206  -19.0802
            28  C8y C    15.0206  -19.9041
            29  C1x C    15.7340  -20.3160
            30  C1x C    16.4475  -19.9041
            31  C1z C    16.4475  -19.0803
            32  O2x O    15.7341  -18.6684
            33  C1a C    12.8754  -18.6755
            34  C1a C    14.3022  -17.8450
            35  C1a C    14.3136  -21.1450
            36  C1b C    17.1583  -18.6708
            37  C1b C    17.8708  -19.0833
            38  C1b C    18.5833  -18.6750
            39  C1c C    19.2958  -19.0875
            40  C1b C    20.0083  -18.6792
            41  C1b C    20.7208  -19.0917
            42  C1b C    21.4333  -18.6833
            43  C1c C    22.1458  -19.0958
            44  C1b C    22.8583  -18.6875
            45  C1b C    23.5708  -19.1000
            46  C1a C    17.1583  -19.4917
            47  C1a C    19.2940  -19.9125
            48  C1a C    22.1440  -19.9208
            49  C1b C    24.2833  -18.6875
            50  C1c C    24.9958  -19.0958
            51  C1a C    25.7083  -18.6833
            52  C1a C    24.9976  -19.9208
BOND        54
            1    27  25 1
            2    25  26 2
            3    26  21 1
            4    12  13 2
            5     2   5 1
            6    13  14 1
            7     2   6 1
            8    14  15 2
            9     3   7 1
            10   27  28 2
            11   28  29 1
            12   29  30 1
            13   30  31 1
            14   31  32 1
            15   32  27 1
            16   15  16 1
            17   26  33 1
            18    3   8 1
            19   25  34 1
            20   16  17 2
            21   24  35 1
            22    4   9 1
            23   31  36 1
            24   17  18 1
            25   36  37 1
            26    7   9 1
            27   37  38 1
            28   18  19 1
            29   38  39 1
            30   39  40 1
            31   18  20 2
            32   40  41 1
            33    1  10 1
            34   41  42 1
            35   19  21 1
            36   42  43 1
            37    1   2 1
            38   43  44 1
            39   12  22 1
            40   44  45 1
            41   10  11 2
            42   31  46 1 #Up
            43   16  23 1
            44   39  47 1 #Up
            45    1   3 2
            46   43  48 1 #Up
            47   11  12 1
            48   45  49 1
            49    2   4 1
            50   49  50 1
            51   21  24 2
            52   50  51 1
            53   24  28 1
            54   50  52 1


entry: C12978
name: --- - Epidihydrocholesterin - Epicholestanol
formula: C27H48O
kcf:
ATOM        28
            1   C1x C    24.1661  -16.4497
            2   C1y C    24.1661  -17.8266
            3   C1x C    25.3615  -18.5151
            4   C1x C    25.3615  -15.7612
            5   C1z C    26.5498  -16.4497
            6   C1y C    26.5440  -17.8266
            7   C1x C    27.7335  -18.5203
            8   C1x C    28.9288  -17.8368
            9   C1y C    27.7452  -15.7664
            10  C1y C    28.9288  -16.4629
            11  C1x C    28.8813  -13.7162
            12  C1x C    27.6865  -14.3931
            13  C1z C    30.0652  -14.4125
            14  C1y C    30.1185  -15.7818
            15  C1x C    32.4900  -15.7405
            16  C1y C    31.3292  -13.7424
            17  C1x C    32.5040  -14.4427
            18  C1b C    32.5422  -11.7074
            19  C1c C    31.3482  -12.3746
            20  C1b C    33.7170  -12.4079
            21  C1b C    34.9105  -11.7464
            22  C1c C    36.0800  -12.4494
            23  C1a C    36.0506  -13.8065
            24  C1a C    37.2700  -11.7963
            25  C1a C    30.1656  -11.6697
            26  C1a C    26.5375  -15.0728
            27  O1a O    22.9740  -18.5158
            28  C1a C    30.0558  -13.0352
BOND        31
            1    16  13 1
            2    14  15 1
            3     6   7 1
            4     7   8 1
            5     8  10 1
            6     9   5 1
            7    16  17 1
            8    20  18 1
            9    18  19 1
            10   19  16 1
            11    5   4 1
            12    4   1 1
            13   22  21 1
            14   21  20 1
            15    1   2 1
            16    9  10 1
            17   22  23 1
            18   24  22 1
            19   10  14 1
            20   19  25 1 #Down
            21   13  11 1
            22   11  12 1
            23   12   9 1
            24    2   3 1
            25    3   6 1
            26    5  26 1 #Up
            27    5   6 1
            28   13  14 1
            29    2  27 1 #Down
            30   15  17 1
            31   13  28 1 #Up


entry: C12979
name: --- - Cefroxadine
formula: C16H19N3O5S
kcf:
ATOM        25
            1   C1y C    29.0258  -14.8850
            2   N1y N    29.0258  -16.2835
            3   C2y C    30.2370  -16.9826
            4   C2y C    31.4481  -16.2835
            5   C1x C    31.4481  -14.8850
            6   S2x S    30.2370  -14.1858
            7   C1y C    27.6273  -14.8850
            8   C5x C    27.6273  -16.2835
            9   N1b N    26.4164  -14.1858
            10  C5a C    25.2050  -14.8850
            11  O5a O    25.2050  -16.2835
            12  O5x O    26.4164  -16.9826
            13  C1c C    23.9940  -14.1858
            14  O2a O    32.6779  -16.9937
            15  C6a C    30.2370  -18.3808
            16  O6a O    29.0090  -19.0900
            17  O6a O    31.4311  -19.0705
            18  C2y C    22.7633  -14.8966
            19  C1x C    21.5536  -14.1982
            20  C2x C    20.3440  -14.8966
            21  C2x C    20.3440  -16.2932
            22  C1x C    21.5536  -16.9918
            23  C2x C    22.7633  -16.2932
            24  N1a N    23.9940  -12.7826
            25  C1a C    33.8916  -16.2931
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 1
            25   18  23 2
            26   13  24 1 #Up
            27   14  25 1


entry: C12981
name: --- - dl-alpha-Tocopherol nicotinate - Tocopheryl nicotinate
formula: C35H53NO3
kcf:
ATOM        39
            1   C8y C    26.2083  -38.2875
            2   C8y C    26.2083  -39.1125
            3   C8y C    26.9245  -39.5250
            4   C8y C    26.9245  -37.8750
            5   C8y C    27.6365  -38.2875
            6   C8y C    27.6330  -39.1125
            7   C1x C    28.3457  -39.5280
            8   C1x C    29.0619  -39.1186
            9   C1z C    29.0655  -38.2936
            10  O2x O    28.3528  -37.8781
            11  C1a C    26.9256  -37.0500
            12  C1a C    26.9265  -40.3500
            13  O7a O    25.4941  -39.5254
            14  C7a C    24.7794  -39.1132
            15  C8y C    24.0651  -39.5261
            16  C1b C    29.7750  -37.8833
            17  C1b C    30.4875  -38.2958
            18  C1b C    31.2000  -37.8875
            19  C1c C    31.9125  -38.3000
            20  C1b C    32.6250  -37.8917
            21  C1b C    33.3375  -38.3042
            22  C1b C    34.0500  -37.8958
            23  C1c C    34.7625  -38.3083
            24  C1b C    35.4750  -37.9000
            25  C1b C    36.1875  -38.3125
            26  C1b C    36.9000  -37.9042
            27  C1c C    37.6125  -38.3167
            28  C1a C    38.3250  -37.9083
            29  C1a C    31.9107  -39.1250
            30  C1a C    34.7607  -39.1333
            31  C1a C    37.6107  -39.1417
            32  C1a C    29.7750  -38.7042
            33  C8x C    23.3507  -39.1161
            34  C8x C    22.6364  -39.5289
            35  C8x C    22.6368  -40.3539
            36  N5x N    23.3515  -40.7661
            37  C8x C    24.0658  -40.3532
            38  C1a C    25.4947  -37.8796
            39  O7a O    24.7790  -38.2882
BOND        41
            1     7   8 1
            2    18  19 1
            3     8   9 1
            4    19  20 1
            5     9  10 1
            6    20  21 1
            7    10   5 1
            8    21  22 1
            9    22  23 1
            10    4  11 1
            11   23  24 1
            12    1  38 1
            13   24  25 1
            14    1   2 2
            15   25  26 1
            16    3  12 1
            17   26  27 1
            18    2   3 1
            19   27  28 1
            20    2  13 1
            21   19  29 1 #Up
            22    3   6 2
            23   23  30 1 #Up
            24   13  14 1
            25   27  31 1
            26    5   4 2
            27    9  32 1 #Up
            28   14  15 1
            29    4   1 1
            30    9  16 1
            31    5   6 1
            32   16  17 1
            33   15  33 2
            34   33  34 1
            35   34  35 2
            36   35  36 1
            37   36  37 2
            38   37  15 1
            39    6   7 1
            40   17  18 1
            41   14  39 2


entry: C12986
name: --- - N2-Acetyl-L-aminoadipate
formula: C8H13NO5
kcf:
ATOM        14
            1   C1b C     8.3195  -10.4793
            2   C1c C     7.6046  -10.0659
            3   C1b C     9.0421  -10.0659
            4   C6a C     7.6046   -9.2385
            5   N1b N     6.8855  -10.4793
            6   C1b C     9.7570  -10.4793
            7   O6a O     8.3195   -8.8210
            8   O6a O     6.8855   -8.8210
            9   C6a C    10.4762  -10.0659
            10  O6a O    11.1911  -10.4828
            11  O6a O    10.4762   -9.2385
            12  C5a C     6.8792  -11.3042
            13  O5a O     6.1635  -11.7132
            14  C1a C     7.5884  -11.7242
BOND        13
            1     2   4 1
            2     2   5 1 #Down
            3     3   6 1
            4     4   7 1
            5     4   8 2
            6     6   9 1
            7     9  10 1
            8     9  11 2
            9     5  12 1
            10    1   2 1
            11   12  13 2
            12    1   3 1
            13   12  14 1


entry: C12987
name: --- - N2-Acetyl-L-aminoadipyl-delta-phosphate
formula: C8H14NO8P
kcf:
ATOM        18
            1   C1b C    15.1279  -14.7751
            2   C1c C    14.4129  -14.3617
            3   C1b C    15.8504  -14.3617
            4   C6a C    14.4129  -13.5344
            5   N1b N    13.6939  -14.7751
            6   C1b C    16.5654  -14.7751
            7   O6a O    15.1279  -13.1168
            8   O6a O    13.6939  -13.1168
            9   C7a C    17.2845  -14.3617
            10  O7a O    17.9995  -14.7786
            11  O7a O    17.2845  -13.5344
            12  C5a C    13.6875  -15.6000
            13  O5a O    12.9719  -16.0090
            14  C1a C    14.3968  -16.0200
            15  P1b P    18.8250  -14.7750
            16  O1c O    19.6500  -14.7750
            17  O1c O    18.8208  -15.6000
            18  O3b O    18.8338  -13.9495
BOND        17
            1     4   8 2
            2     6   9 1
            3     9  10 1
            4     9  11 2
            5     5  12 1
            6     1   2 1
            7    12  13 2
            8     1   3 1
            9    12  14 1
            10    2   4 1
            11   10  15 1
            12    2   5 1 #Down
            13   15  16 1
            14    3   6 1
            15   15  17 1
            16    4   7 1
            17   15  18 2


entry: C12988
name: --- - N2-Acetyl-L-aminoadipate semialdehyde
formula: C8H13NO4
kcf:
ATOM        13
            1   C1b C    15.9529  -14.3585
            2   C1c C    15.2379  -13.9451
            3   C1b C    16.6754  -13.9451
            4   C6a C    15.2379  -13.1177
            5   N1b N    14.5189  -14.3585
            6   C1b C    17.3904  -14.3585
            7   O6a O    15.9529  -12.7001
            8   O6a O    14.5189  -12.7001
            9   C4a C    18.1095  -13.9451
            10  C5a C    14.5125  -15.1833
            11  O5a O    13.7969  -15.5923
            12  C1a C    15.2218  -15.6034
            13  O4a O    18.1042  -13.1125
BOND        12
            1     2   5 1 #Down
            2     3   6 1
            3     4   7 1
            4     4   8 2
            5     6   9 1
            6     5  10 1
            7     1   2 1
            8    10  11 2
            9     1   3 1
            10   10  12 1
            11    2   4 1
            12    9  13 2


entry: C12989
name: --- - N2-Acetyl-L-lysine
formula: C8H16N2O3
kcf:
ATOM        13
            1   C1b C    15.9529  -13.9418
            2   C1c C    15.2379  -13.5284
            3   C1b C    16.6754  -13.5284
            4   C6a C    15.2379  -12.7010
            5   N1b N    14.5189  -13.9418
            6   C1b C    17.3904  -13.9418
            7   O6a O    15.9529  -12.2835
            8   O6a O    14.5189  -12.2835
            9   C1b C    18.1095  -13.5284
            10  N1a N    18.8245  -13.9453
            11  C5a C    14.5125  -14.7667
            12  O5a O    13.7969  -15.1757
            13  C1a C    15.2218  -15.1867
BOND        12
            1     2   4 1
            2     2   5 1 #Down
            3     3   6 1
            4     4   7 1
            5     4   8 2
            6     6   9 1
            7     9  10 1
            8     5  11 1
            9     1   2 1
            10   11  12 2
            11    1   3 1
            12   11  13 1


entry: C12995
name: --- - Laureth 4 - Lauromacrogol - Lauromacrogol 400
formula: C14H30O2
kcf:
ATOM        16
            1   C1a C    16.5903  -19.4120
            2   C1b C    17.8019  -18.7105
            3   C1b C    19.0135  -19.4120
            4   C1b C    20.2251  -18.7105
            5   C1b C    21.4367  -19.4120
            6   C1b C    22.6483  -18.7105
            7   C1b C    23.8599  -19.4120
            8   C1b C    25.0715  -18.7105
            9   C1b C    26.2831  -19.4120
            10  C1b C    27.4947  -18.7105
            11  C1b C    28.7063  -19.4120
            12  C1b C    29.9179  -18.7105
            13  O2a O    31.1295  -19.4120
            14  C1b C    32.3411  -18.7105
            15  C1b C    33.5527  -19.4120
            16  O1a O    34.7643  -18.7105
BOND        15
            1     8   9 1
            2     4   5 1
            3     9  10 1
            4     2   3 1
            5    10  11 1
            6     5   6 1
            7    11  12 1
            8     1   2 1
            9    12  13 1
            10    6   7 1
            11   13  14 1
            12    3   4 1
            13   14  15 1
            14    7   8 1
            15   15  16 1


entry: C13008
name: --- - Edaravone
formula: C10H10N2O
kcf:
ATOM        13
            1   N1y N    30.6339  -15.5305
            2   C8y C    29.4278  -14.8294
            3   C5x C    31.7820  -14.6922
            4   N2x N    31.0376  -16.8635
            5   C8x C    29.4278  -13.4391
            6   C8x C    28.2218  -15.5305
            7   C1x C    32.8932  -15.5778
            8   O5x O    31.7455  -13.2709
            9   C2y C    32.4349  -16.8915
            10  C8x C    28.2218  -12.7439
            11  C8x C    27.0157  -14.8294
            12  C1a C    33.2324  -18.0472
            13  C8x C    27.0157  -13.4391
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 2
            10    6  11 1
            11    9  12 1
            12   10  13 1
            13    7   9 1
            14   11  13 2


entry: C13014
name: --- - 1-Naphthylacetic acid
formula: C12H10O2
kcf:
ATOM        14
            1   C8x C     4.6788   -4.4375
            2   C8x C     5.3908   -4.0250
            3   C8y C     4.6767   -2.7910
            4   C8x C     5.3890   -3.2030
            5   O6a O     6.1027   -1.9693
            6   C6a C     5.3904   -1.5573
            7   C1b C     4.6774   -1.9681
            8   C8y C     3.9626   -4.0250
            9   C8y C     3.9626   -3.2000
            10  C8x C     3.2481   -2.7875
            11  C8x C     2.5336   -3.2000
            12  C8x C     2.5336   -4.0250
            13  C8x C     3.2481   -4.4375
            14  O6a O     5.3911   -0.7323
BOND        15
            1     8   1 1
            2     1   2 2
            3     2   4 1
            4     3   9 1
            5     3   4 2
            6     8   9 2
            7     9  10 1
            8    10  11 2
            9    11  12 1
            10   12  13 2
            11   13   8 1
            12    5   6 2
            13    6   7 1
            14    7   3 1
            15    6  14 1


entry: C13016
name: --- - Carumonam sodium
formula: C12H12N6O10S2. 2Na
kcf:
ATOM        32
            1   C1y C    23.5095  -17.9222
            2   C5x C    23.5109  -19.3160
            3   N1y N    24.8305  -19.3072
            4   C1y C    24.8919  -17.9173
            5   S4a S    25.8985  -20.2918
            6   O5x O    22.5302  -20.3093
            7   O0  O    26.9074  -21.2879 #-
            8   N1b N    22.8077  -16.7070
            9   O3c O    26.8859  -19.2570
            10  O3c O    24.9421  -21.2943
            11  C1b C    25.8722  -16.9761
            12  O7a O    27.2802  -16.9761
            13  C7a C    27.9808  -15.7626
            14  N1a N    29.3631  -15.7628
            15  O7a O    27.2740  -14.5379
            16  C5a C    21.6025  -17.4181
            17  C2c C    20.3865  -16.7161
            18  C8y C    19.1706  -17.4181
            19  C8x C    17.9547  -16.7161
            20  O5a O    21.6092  -18.8221
            21  N2b N    20.3865  -15.3123
            22  S2x S    16.9112  -17.6556
            23  C8y C    17.4824  -18.9383
            24  N5x N    18.8787  -18.7915
            25  N1a N    16.7698  -20.1720
            26  O2a O    19.1518  -14.5992
            27  C1b C    19.1518  -13.1952
            28  C6a C    17.9526  -12.5030
            29  O0  O    16.7528  -13.1959 #-
            30  O6a O    17.9525  -11.1002
            31  Z   Na   28.8499  -21.2312 #+
            32  Z   Na   14.8856  -13.2060 #+
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     2   6 2
            7     5   7 1
            8     1   8 1 #Up
            9     5   9 2
            10    5  10 2
            11    4  11 1 #Up
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   13  15 2
            16    8  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 2
            20   16  20 2
            21   17  21 2
            22   19  22 1
            23   22  23 1
            24   23  24 2
            25   18  24 1
            26   23  25 1
            27   21  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   28  30 2


entry: C13024
name: --- - Cefpimizole sodium
formula: C28H25N6O10S2. Na
kcf:
ATOM        47
            1   C1y C    27.3828  -16.3512
            2   N1y N    27.3828  -17.7356
            3   C2y C    28.5817  -18.4276
            4   C2y C    29.7807  -17.7356
            5   C1x C    29.7807  -16.3512
            6   S2x S    28.5817  -15.6590
            7   C1y C    25.9984  -16.3512
            8   C5x C    25.9984  -17.7356
            9   N1b N    24.7997  -15.6590
            10  C5a C    23.6006  -16.3512
            11  O5a O    23.6006  -17.7356
            12  O5x O    24.7997  -18.4276
            13  C1c C    22.4018  -15.6590
            14  C1b C    30.9980  -18.4387
            15  C6a C    28.5817  -19.8117
            16  O6a O    27.3662  -20.5137
            17  O0  O    29.7639  -20.4943 #-
            18  N1b N    21.1836  -16.3628
            19  C5a C    19.9861  -15.6713
            20  O5a O    19.9862  -14.2873
            21  N5y N    32.2136  -17.7373 #+
            22  C8x C    33.4294  -18.4398
            23  C8x C    34.6518  -17.7347
            24  C8y C    34.6523  -16.3236
            25  C8x C    33.4364  -15.6210
            26  C8x C    32.2141  -16.3262
            27  C1b C    35.8794  -15.6155
            28  C1b C    37.0999  -16.3205
            29  S4a S    38.2893  -15.6342
            30  O0  O    39.5115  -14.9287 #-
            31  O3c O    38.9883  -16.8458
            32  O3c O    37.5780  -14.4015
            33  C8y C    22.4018  -14.2223
            34  C8x C    23.6159  -13.5214
            35  C8x C    23.6158  -12.1103
            36  C8x C    22.3938  -11.4047
            37  C8x C    21.1797  -12.1057
            38  C8x C    21.1797  -13.5168
            39  C8y C    18.7547  -16.3819
            40  C8x C    17.6173  -15.5541
            41  N4x N    16.4742  -16.3816
            42  C8y C    16.9079  -17.7244
            43  N5x N    18.3190  -17.7268
            44  C6a C    16.2002  -18.9452
            45  O6a O    16.9036  -20.1685
            46  O6a O    14.7711  -18.9427
            47  Z   Na   31.2200  -20.5100 #+
BOND        50
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 1
            21   19  20 2
            22   14  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   21  26 1
            29   24  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   29  31 2
            34   29  32 2
            35   13  33 1 #Down
            36   33  34 2
            37   34  35 1
            38   35  36 2
            39   36  37 1
            40   37  38 2
            41   33  38 1
            42   19  39 1
            43   39  40 2
            44   40  41 1
            45   41  42 1
            46   42  43 2
            47   39  43 1
            48   42  44 1
            49   44  45 1
            50   44  46 2


entry: C13029
name: --- - Etilefrine hydrochloride - Tonus-forte
formula: C10H15NO2. HCl
kcf:
ATOM        14
            1   C8y C    27.7376  -15.6199
            2   C8x C    27.7376  -17.0208
            3   C8x C    28.9283  -17.7212
            4   C8x C    30.1191  -17.0208
            5   C8y C    30.1191  -15.6199
            6   C8x C    28.9283  -14.9194
            7   C1c C    31.3098  -14.9194
            8   C1b C    32.5706  -15.6199
            9   N1b N    33.7614  -14.9194
            10  C1b C    34.9521  -15.6199
            11  C1a C    36.2129  -14.9194
            12  O1a O    31.3098  -13.5186
            13  O1a O    26.4768  -14.9194
            14  X   Cl   34.8120  -17.0908
BOND        13
            1     5   7 1
            2     7   8 1
            3     1   2 2
            4     8   9 1
            5     2   3 1
            6     9  10 1
            7     3   4 2
            8    10  11 1
            9     4   5 1
            10    7  12 1
            11    5   6 2
            12    1  13 1
            13    6   1 1


entry: C13031
name: --- - Estramustine phosphate sodium
formula: C23H30Cl2NO6P. 2Na
kcf:
ATOM        35
            1   C8x C    28.8172  -16.3273
            2   C8y C    28.8172  -17.7272
            3   C8x C    30.0297  -18.4274
            4   C8y C    31.2421  -17.7272
            5   C8y C    31.2421  -16.3273
            6   C8x C    30.0297  -15.6272
            7   C1x C    32.4546  -18.4274
            8   C1x C    33.6672  -17.7272
            9   C1y C    33.6672  -16.3273
            10  C1y C    32.4546  -15.6272
            11  C1y C    34.8797  -15.6272
            12  C1z C    34.8797  -14.2270
            13  C1x C    33.6672  -13.5270
            14  C1x C    32.4546  -14.2270
            15  C1x C    36.2114  -16.0597
            16  C1x C    37.0343  -14.9271
            17  C1y C    36.2114  -13.7943
            18  O7a O    27.6047  -18.4274
            19  C1a C    34.8797  -12.8269
            20  C7a C    26.4073  -17.7358
            21  N1c N    25.2210  -18.4209
            22  O7a O    26.4072  -16.3258
            23  C1b C    24.0073  -17.7203
            24  C1b C    22.8225  -18.4044
            25  X   Cl   21.6317  -17.7169
            26  C1b C    25.2210  -19.8073
            27  C1b C    24.0128  -20.5048
            28  X   Cl   22.8198  -19.8160
            29  O2b O    36.2114  -12.3366
            30  P1b P    37.4500  -11.6219
            31  O3b O    38.6750  -10.9147
            32  O0  O    38.1387  -12.8159 #-
            33  O0  O    36.7254  -10.3655 #-
            34  Z   Na   34.6568  -10.4688 #+
            35  Z   Na   38.1931  -13.9343 #+
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 1
            22   12  19 1 #Up
            23   18  20 1
            24   20  21 1
            25   20  22 2
            26   21  23 1
            27   23  24 1
            28   24  25 1
            29   21  26 1
            30   26  27 1
            31   27  28 1
            32   17  29 1 #Up
            33   29  30 1
            34   30  31 2
            35   30  32 1
            36   30  33 1


entry: C13037
name: --- - Lynestrenol
formula: C20H28O
kcf:
ATOM        21
            1   C1x C    20.9556  -20.0583
            2   C1x C    20.9556  -21.4251
            3   C2x C    22.1422  -22.1085
            4   C1x C    22.1422  -19.3749
            5   C1y C    23.3217  -20.0583
            6   C2y C    23.3159  -21.4251
            7   C1x C    24.4967  -22.1136
            8   C1x C    25.6832  -21.4352
            9   C1y C    24.5083  -19.3801
            10  C1y C    25.6832  -20.0714
            11  C1x C    25.7056  -17.3450
            12  C1x C    24.5195  -18.0169
            13  C1z C    26.8807  -18.0361
            14  C1y C    26.8641  -19.3953
            15  C1x C    29.2881  -19.4238
            16  C1x C    29.2345  -18.0648
            17  C1z C    28.0659  -17.3710
            18  C3b C    29.2461  -16.6760
            19  O1a O    28.0588  -15.7194
            20  C3a C    30.4266  -15.9856
            21  C1a C    26.8714  -16.6690
BOND        24
            1    13  11 1
            2    11  12 1
            3    12   9 1
            4     2   3 1
            5     3   6 2
            6     5   6 1
            7     6   7 1
            8     7   8 1
            9    13  14 1
            10   15  16 1
            11   16  17 1
            12   17  13 1
            13   14  15 1
            14    8  10 1
            15   17  18 1 #Down
            16    9   5 1
            17   17  19 1 #Up
            18    5   4 1
            19   18  20 3
            20    4   1 1
            21   13  21 1 #Up
            22    1   2 1
            23    9  10 1
            24   10  14 1


entry: C13038
name: --- - Flufenamic acid - FFA
formula: C14H10F3NO2
kcf:
ATOM        20
            1   C8x C    18.0229  -18.1131
            2   C8x C    18.0229  -19.5137
            3   C8x C    19.2388  -20.2140
            4   C8x C    20.4475  -19.5137
            5   C8y C    20.4475  -18.1131
            6   C8y C    19.2388  -17.4128
            7   N1b N    21.6611  -17.4137
            8   C8y C    22.8735  -18.1148
            9   C8x C    22.8670  -19.5136
            10  C8x C    24.0794  -20.2147
            11  C8x C    25.2929  -19.5153
            12  C8y C    25.2939  -18.1146
            13  C8x C    24.0814  -17.4135
            14  C6a C    19.2405  -16.0122
            15  O6a O    20.4543  -15.3134
            16  O6a O    18.0285  -15.3104
            17  C1d C    26.5013  -17.4187
            18  X   F    27.7238  -16.7323
            19  X   F    25.8102  -16.2189
            20  X   F    27.2104  -18.6459
BOND        21
            1     5   6 1
            2     6   1 2
            3     8   9 1
            4     9  10 2
            5    10  11 1
            6    11  12 2
            7    12  13 1
            8    13   8 2
            9     5   7 1
            10    1   2 1
            11    7   8 1
            12    6  14 1
            13    2   3 2
            14   14  15 1
            15    3   4 1
            16   14  16 2
            17    4   5 2
            18   12  17 1
            19   17  18 1
            20   17  19 1
            21   17  20 1


entry: C13044
name: --- - Tricaprilin - Trioctanoylglycerol
formula: C27H50O6
kcf:
ATOM        33
            1   O7a O    26.4484  -21.5144
            2   C7a C    26.4531  -20.2186
            3   C1b C    20.6418  -18.2603
            4   C1b C    19.5737  -17.6297
            5   C1a C    18.1399  -18.2923
            6   C7a C    21.9574  -17.6170
            7   O7a O    23.0791  -18.2670
            8   O7a O    21.9595  -16.3179
            9   O7a O    27.5761  -14.3857
            10  O7a O    26.4504  -16.3253
            11  C7a C    27.5716  -15.6822
            12  C1b C    28.8876  -16.3322
            13  C1b C    24.2053  -17.6194
            14  C1c C    25.3270  -18.2694
            15  O7a O    25.3275  -19.5626
            16  C1b C    26.4524  -17.6205
            17  C1b C    27.7628  -19.5807
            18  C1b C    28.8849  -20.2346
            19  C1a C    30.8885  -19.6074
            20  C1b C    29.9743  -15.7075
            21  C1a C    31.7331  -16.3519
            22  C1b C    27.7628  -19.5807
            23  C1b C    28.8849  -20.2346
            24  C1b C    27.7628  -19.5807
            25  C1b C    28.8849  -20.2346
            26  C1b C    28.8876  -16.3322
            27  C1b C    29.9743  -15.7075
            28  C1b C    28.8876  -16.3322
            29  C1b C    29.9743  -15.7075
            30  C1b C    20.6418  -18.2603
            31  C1b C    19.5737  -17.6297
            32  C1b C    20.6418  -18.2603
            33  C1b C    19.5737  -17.6297
BOND        32
            1     6   8 2
            2     2   1 2
            3    10  11 1
            4    11   9 2
            5    13  14 1
            6    14  15 1
            7    15   2 1
            8     6   7 1
            9    14  16 1
            10   16  10 1
            11   13   7 1
            12    2  17 1
            13   17  18 1
            14   18  22 1
            15   22  23 1
            16   23  24 1
            17   24  25 1
            18   25  19 1
            19   11  12 1
            20   12  20 1
            21   20  26 1
            22   26  27 1
            23   27  28 1
            24   28  29 1
            25   29  21 1
            26    6   3 1
            27    3   4 1
            28    4  30 1
            29   30  31 1
            30   31  32 1
            31   32  33 1
            32   33   5 1


entry: C13048
name: --- - p-Nitrophenyl-O-ethyl ethylphosphonate - Ethyl 4-nitrophenyl ethylphosphonate
formula: C10H14NO5P
kcf:
ATOM        17
            1   C8x C    20.2501  -14.6584
            2   C8y C    20.2501  -13.2572
            3   C8x C    19.0338  -12.5567
            4   C8x C    17.8246  -13.2572
            5   C8y C    17.8246  -14.6584
            6   C8x C    19.0338  -15.3589
            7   N2b N    21.4631  -12.5562 #+
            8   O3a O    22.6769  -13.2560
            9   O0  O    21.4624  -11.1550 #-
            10  O2b O    16.6106  -15.3581
            11  P1b P    15.4028  -14.6584
            12  O2b O    14.1927  -15.3520
            13  O3b O    16.6199  -13.9649
            14  C1b C    14.1927  -13.9578
            15  C1b C    12.9784  -14.6570
            16  C1a C    14.1944  -12.5567
            17  C1a C    11.7677  -15.3621
BOND        17
            1     2   3 1
            2     7   9 1
            3     3   4 2
            4     5  10 1
            5     4   5 1
            6    10  11 1
            7     5   6 2
            8    11  12 1
            9    12  15 1
            10    6   1 1
            11   11  13 2
            12   11  14 1
            13    2   7 1
            14    1   2 2
            15   14  16 1
            16    7   8 2
            17   15  17 1


entry: C13050
name: --- - Cyclic ADP-ribose - cADPR
formula: C15H21N5O13P2
kcf:
ATOM        35
            1   N4y N     2.7840   -2.4036
            2   C8y C     2.6360   -1.6794
            3   C1y C     2.0214   -3.4339
            4   C8x C     3.5187   -2.4823
            5   C8y C     3.2776   -1.3169
            6   N5x N     1.9907   -1.3022
            7   O2x O     1.4091   -2.9940
            8   C1y C     1.7980   -4.1290
            9   N5x N     3.8203   -1.8146
            10  C8y C     3.2894   -0.5682
            11  C8x C     1.9888   -0.5615
            12  C1y C     0.8147   -3.4201
            13  C1y C     1.0484   -4.1290
            14  O1a O     2.2345   -4.7234
            15  N4y N     2.6442   -0.1912
            16  N2a N     3.9286   -0.2089
            17  C1x C    -0.0880   -3.4286
            18  O1a O     0.6216   -4.7234
            19  O2x O    -1.1594   -2.9537
            20  P1b P    -1.1616   -2.1559
            21  O2x O    -1.1722   -1.1547
            22  O1c O    -2.0250   -2.1620
            23  O3b O    -0.3362   -2.1501
            24  P1b P    -1.1752   -0.2333
            25  O2x O    -1.1877    0.5610
            26  O1c O    -2.0007   -0.2427
            27  O3b O    -0.3463   -0.2275
            28  C1x C    -0.2932    1.0517
            29  C1y C     0.6984    1.0112
            30  O2x O     1.3114    0.5972
            31  C1y C     0.8961    1.7628
            32  C1y C     1.9097    1.0579
            33  C1y C     1.6595    1.7747
            34  O1a O     0.4634    2.3092
            35  O1a O     2.0836    2.3530
BOND        39
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 1
            15   10  16 2
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   29  28 1 #Down
            29   29  30 1
            30   29  31 1
            31   30  32 1
            32   31  33 1
            33   31  34 1 #Up
            34   33  35 1 #Up
            35    5   9 1
            36   11  15 1
            37   12  13 1
            38   32  33 1
            39   32  15 1 #Down


entry: C13051
name: --- - Nicotinic acid adenine dinucleotide phosphate - NAADP
formula: C21H28N6O18P3
kcf:
ATOM        48
            1   C1y C     6.7457  -12.5781
            2   N4y N     6.9471  -11.2647
            3   C1y C     6.5133  -13.3115
            4   O2x O     6.0992  -12.1091
            5   C8y C     6.1966  -11.0280
            6   C8x C     7.3990  -10.6251
            7   C1y C     5.7137  -13.3115
            8   O2b O     6.9754  -13.9475
            9   C1y C     5.4633  -12.5643
            10  C8y C     6.1931  -10.2388
            11  N5x N     5.5156  -11.4275
            12  N5x N     6.9368   -9.9995
            13  O1a O     5.2617  -13.9510
            14  P1b P     6.9720  -15.0251
            15  C1b C     4.7230  -12.3311
            16  C8y C     5.5053   -9.8462
            17  C8x C     4.8203  -11.0453
            18  O1c O     6.9789  -15.9668
            19  O1c O     7.7777  -15.0286
            20  O3b O     6.1862  -15.0251
            21  O2b O     4.0870  -12.3036
            22  N5x N     4.8203  -10.2499
            23  N1a N     5.4977   -9.0612
            24  P1b P     3.2391  -12.3001
            25  O2c O     2.1788  -12.3001
            26  O1c O     3.2391  -13.2177
            27  O3b O     3.2426  -11.4171
            28  P1b P     1.1991  -12.3001
            29  O2b O     0.3471  -12.3036
            30  O1c O     1.2026  -13.1797
            31  O3b O     1.1991  -11.4171
            32  C1b C    -0.4697  -12.2967
            33  C1y C    -1.2065  -12.5540
            34  O2x O    -1.8564  -12.1194
            35  C1y C    -1.4079  -13.3529
            36  C1y C    -2.4889  -12.6092
            37  C1y C    -2.2247  -13.3708
            38  O1a O    -0.9457  -13.9337
            39  N5y N    -3.2671  -11.8517 #+
            40  O1a O    -2.6663  -13.9855
            41  C8x C    -2.6663  -11.4068
            42  C8x C    -4.0156  -11.4419
            43  C8y C    -2.6628  -10.6182
            44  C8x C    -4.0171  -10.6975
            45  C8x C    -3.3609  -10.2637
            46  C6a C    -2.0018  -10.1836
            47  O6a O    -2.0053   -9.4848
            48  O6a O    -1.3038  -10.5382
BOND        52
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 1 #Down
            13    8  14 1
            14    9  15 1 #Up
            15   10  16 1
            16   11  17 2
            17   14  18 1
            18   14  19 1
            19   14  20 2
            20   15  21 1
            21   16  22 2
            22   16  23 1
            23   21  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   33  32 1 #Down
            33   33  34 1
            34   33  35 1
            35   34  36 1
            36   35  37 1
            37   35  38 1 #Up
            38   36  39 1 #Down
            39   37  40 1 #Up
            40   39  41 2
            41   39  42 1
            42   41  43 1
            43   42  44 2
            44   43  45 2
            45   43  46 1
            46   46  47 1
            47   46  48 2
            48    7   9 1
            49   10  12 1
            50   17  22 1
            51   36  37 1
            52   44  45 1


entry: C13055
name: --- - Oxytetracycline hydrochloride
formula: C22H24N2O9. HCl
kcf:
ATOM        34
            1   C1y C    24.9094  -17.1862
            2   C1z C    24.8861  -18.5601
            3   C1y C    23.7277  -16.4877
            4   C1y C    26.1084  -16.5110
            5   C2y C    23.6984  -19.2353
            6   C5x C    26.0677  -19.2645
            7   O1a O    24.8744  -19.9280
            8   C1y C    22.5228  -17.1629
            9   O1a O    23.7160  -14.8225
            10  C2y C    27.2842  -17.2154
            11  N1c N    26.1259  -15.1373
            12  C2y C    22.5111  -18.5368
            13  O1a O    23.7568  -20.6148
            14  C2y C    27.2666  -18.5950
            15  O5x O    26.0443  -20.6381
            16  C1z C    21.3353  -16.4643
            17  O1a O    28.4948  -16.5459
            18  C1a C    27.3307  -14.4621
            19  C1a C    26.1376  -13.4726
            20  C5x C    21.3236  -19.2236
            21  C5a C    28.4541  -19.2993
            22  C8y C    20.1363  -17.1512
            23  C1a C    21.3412  -14.6711
            24  C8y C    20.1304  -18.5310
            25  O5x O    21.3179  -20.6032
            26  N1a N    29.6532  -18.6299
            27  O5a O    28.4307  -20.6788
            28  C8x C    18.9430  -16.4643
            29  C8y C    18.9430  -19.2179
            30  C8x C    17.7498  -17.1512
            31  C8x C    17.7498  -18.5310
            32  O1a O    18.9488  -20.5973
            33  O1a O    20.1235  -15.7647
            34  X   Cl   32.4101  -16.5200
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1 #Down
            9     4  10 1
            10    4  11 1 #Down
            11    5  12 2
            12    5  13 1
            13    6  14 1
            14    6  15 2
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   11  19 1
            19   12  20 1
            20   14  21 1
            21   16  22 1
            22   16  23 1 #Down
            23   20  24 1
            24   20  25 2
            25   21  26 1
            26   21  27 2
            27   22  28 2
            28   24  29 2
            29   28  30 1
            30   29  31 1
            31   29  32 1
            32    8  12 1
            33   10  14 2
            34   22  24 1
            35   30  31 2
            36   16  33 1 #Up


entry: C13058
name: --- - Calcium L-aspartate
formula: C4H5NO4. Ca
kcf:
ATOM        10
            1   C6a C    12.7644  -13.9475
            2   C1b C    13.9258  -14.6199
            3   C1c C    15.0872  -13.9475
            4   C6a C    16.2487  -14.6199
            5   O0  O    17.4102  -13.9475 #-
            6   O6a O    16.2487  -15.9647
            7   O6a O    12.7644  -12.6026
            8   N1a N    15.0872  -12.6026
            9   O0  O    11.1954  -14.8237 #-
            10  Z   Ca   21.5263  -14.4840 #2+
BOND        8
            1     4   5 1
            2     4   6 2
            3     2   3 1
            4     1   7 2
            5     3   8 1 #Down
            6     3   4 1
            7     1   9 1
            8     1   2 1


entry: C13061
name: --- - Acetylsulfamethoxazole
formula: C12H13N3O4S
kcf:
ATOM        20
            1   C8y C    26.8252  -18.4269
            2   S4a S    28.0378  -17.7228
            3   C8x C    26.8252  -19.8288
            4   C8x C    25.6183  -17.7228
            5   N1b N    29.2563  -18.4269
            6   C8x C    25.6183  -20.5267
            7   C8x C    24.4055  -18.4269
            8   C8y C    30.4690  -17.7228
            9   C8y C    24.4055  -19.8288
            10  C8x C    31.7919  -18.1513
            11  N5x N    30.4638  -16.3165
            12  N1b N    23.1872  -20.5267
            13  C8y C    32.6181  -17.0123
            14  O2x O    31.7847  -15.8845
            15  C5a C    21.9638  -19.8150
            16  C1a C    20.7358  -20.5185
            17  O5a O    21.9686  -18.3998
            18  O3c O    27.0611  -16.7565
            19  O3c O    29.0267  -16.7565
            20  C1a C    34.0070  -17.0060
BOND        21
            1     1   4 2
            2     2   5 1
            3     3   6 2
            4     4   7 1
            5     5   8 1
            6     6   9 1
            7     8  10 1
            8     8  11 2
            9     9  12 1
            10   10  13 2
            11   11  14 1
            12    7   9 2
            13   13  14 1
            14   12  15 1
            15    1   2 1
            16   15  16 1
            17    1   3 1
            18   15  17 2
            19    2  18 2
            20    2  19 2
            21   13  20 1


entry: C13072
name: --- - Sodium picosulfate
formula: C18H13NO8S2. 2Na
kcf:
ATOM        31
            1   Z   Na   16.1668  -20.0051 #+
            2   Z   Na   35.4104  -19.9724 #+
            3   O2a O    30.6869  -21.3442
            4   S4a S    31.8984  -20.6367
            5   O3c O    32.5492  -21.8889
            6   O3c O    31.3182  -19.3563
            7   O0  O    33.1507  -20.0000 #-
            8   C8y C    29.4703  -20.6499
            9   C8x C    28.2648  -21.3612
            10  C8x C    27.0482  -20.6669
            11  C8y C    27.0411  -19.2661
            12  C8x C    28.2507  -18.5596
            13  C8x C    29.4674  -19.2539
            14  C1c C    25.8245  -18.5718
            15  C8y C    25.8176  -17.1710
            16  C8y C    24.6149  -19.2781
            17  C8x C    27.0284  -16.4683
            18  C8x C    27.0212  -15.0674
            19  C8x C    25.8047  -14.3732
            20  C8x C    24.5950  -15.0795
            21  N5x N    24.6020  -16.4803
            22  C8x C    23.4068  -18.5842
            23  C8x C    22.1738  -19.2907
            24  C8y C    22.2041  -20.6915
            25  C8x C    23.4207  -21.3858
            26  C8x C    24.6303  -20.6793
            27  O2a O    20.9944  -21.3978
            28  S4a S    19.7779  -20.7035
            29  O0  O    18.5554  -20.0000 #-
            30  O3c O    19.0812  -21.9189
            31  O3c O    20.4828  -19.4931
BOND        31
            1     3   8 1
            2    14  16 1
            3     3   4 1
            4     4   5 2
            5     4   6 2
            6    15  17 2
            7    17  18 1
            8    18  19 2
            9    19  20 1
            10   20  21 2
            11   21  15 1
            12    8   9 2
            13    9  10 1
            14   10  11 2
            15   11  12 1
            16   12  13 2
            17   16  22 2
            18   22  23 1
            19   23  24 2
            20   24  25 1
            21   25  26 2
            22   26  16 1
            23   13   8 1
            24   24  27 1
            25    4   7 1
            26   27  28 1
            27   11  14 1
            28   28  29 1
            29   28  30 2
            30   14  15 1
            31   28  31 2


entry: C13074
name: --- - Acetylkitasamycin
formula: C41H64NO16R
comment:
Acetylleucomycin A1 and A3 (R=3-methylbutanoyl) Acetylleucomycin A4 and A5 (R=butanoyl) Acetylleucomycin A6 and A7 (R=propanoyl)

kcf:
ATOM        59
            1   C1y C    22.2968  -22.0997
            2   C1y C    23.4014  -22.7458
            3   O2a O    21.1968  -22.7458
            4   C1y C    22.2968  -20.8308
            5   C1y C    24.5181  -22.0997
            6   N1c N    23.4014  -24.0217
            7   C1y C    20.0979  -23.3808
            8   O2x O    23.4014  -20.1956
            9   C1y C    24.5181  -20.8308
            10  O7a O    25.6239  -22.7458
            11  C1a C    24.5069  -24.6556
            12  C1a C    22.3026  -24.6556
            13  C1x C    20.0979  -24.6499
            14  O2x O    18.9810  -22.7458
            15  O2a O    26.7458  -18.0246
            16  C1z C    18.9810  -25.2960
            17  C1y C    17.8764  -23.3808
            18  C1y C    23.4097  -14.3748
            19  C1y C    17.8764  -24.6499
            20  C1a C    18.1198  -26.5145
            21  O1a O    19.8773  -26.6732
            22  C1a C    16.7821  -22.7458
            23  C1y C    23.3809  -13.0654
            24  C1y C    22.2585  -15.0382
            25  O2a O    16.7821  -25.2960
            26  C1x C    22.1948  -12.4249
            27  C1b C    24.4275  -12.4191
            28  C1y C    22.2873  -16.4155
            29  O2a O    21.1005  -14.4086
            30  C1y C    22.1948  -11.1390
            31  C4a C    25.5387  -13.0486
            32  C1x C    21.0780  -17.0050
            33  C1y C    21.0723  -10.5040
            34  C1a C    23.2937  -10.4984
            35  O4a O    26.6375  -12.4023
            36  C7x C    19.9215  -16.3644
            37  C2x C    19.9734  -11.1390
            38  O7a O    21.0723   -9.2359
            39  O7x O    18.7664  -16.9994
            40  O7x O    19.9215  -15.0887
            41  C2x C    19.9734  -12.4249
            42  C1y C    17.6271  -16.3069
            43  C2x C    18.8452  -13.0654
            44  C1x C    17.6102  -14.9580
            45  C1a C    16.5045  -16.9193
            46  C2x C    18.8283  -14.3578
            47  C1a C    21.0669  -13.1388
            48  O7a O    23.3770  -17.0838
            49  C7a C    26.7934  -22.0787
            50  C1a C    27.9560  -22.7579
            51  O7a O    26.8005  -20.7322
            52  C7a C    23.3782  -18.4303
            53  C1a C    22.2126  -19.1043
            54  O7a O    24.5449  -19.1025
            55  C7a C    22.1705   -8.6017
            56  O7a O    22.1705   -7.3336
            57  C1a C    23.2687   -9.2359
            58  C1a C    21.1984  -20.1951
            59  R   R    15.5687  -24.6111
BOND        61
            1    24  29 1 #Down
            2    26  30 1
            3    27  31 1
            4    28  32 1
            5    30  33 1
            6    30  34 1 #Down
            7    31  35 2
            8    32  36 1
            9    33  37 1
            10   33  38 1 #Down
            11   36  39 1
            12   36  40 2
            13   37  41 2
            14   39  42 1
            15   41  43 1
            16   42  44 1
            17   42  45 1 #Down
            18   43  46 2
            19    8   9 1
            20   17  19 1
            21   44  46 1
            22   29  47 1
            23    1   2 1
            24    1   3 1 #Down
            25    1   4 1
            26    2   5 1
            27    2   6 1 #Up
            28    7   3 1 #Up
            29    4   8 1
            30    5   9 1
            31    5  10 1 #Down
            32    6  11 1
            33   28  48 1 #Down
            34    6  12 1
            35    7  13 1
            36    7  14 1
            37    9  15 1 #Up
            38   13  16 1
            39   10  49 1
            40   14  17 1
            41   49  50 1
            42   18  15 1 #Down
            43   49  51 2
            44   16  19 1
            45   48  52 1
            46   16  20 1 #Down
            47   52  53 1
            48   16  21 1 #Up
            49   52  54 2
            50   17  22 1 #Down
            51   38  55 1
            52   18  23 1
            53   55  56 2
            54   18  24 1
            55   55  57 1
            56   19  25 1 #Up
            57    4  58 1 #Up
            58   23  26 1
            59   23  27 1 #Down
            60   24  28 1
            61   25  59 1


entry: C13077
name: --- - Estradiol dipropionate
formula: C24H32O4
kcf:
ATOM        28
            1   C8x C    26.9952  -17.3950
            2   C8y C    26.9952  -18.7985
            3   C8x C    28.2106  -19.5002
            4   C8y C    29.4260  -18.7985
            5   C8y C    29.4260  -17.3950
            6   C8x C    28.2106  -16.6935
            7   C1x C    30.6413  -19.5002
            8   C1x C    31.8567  -18.7985
            9   C1y C    31.8567  -17.3950
            10  C1y C    30.6413  -16.6935
            11  C1y C    33.0721  -16.6935
            12  C1z C    33.0721  -15.2900
            13  C1x C    31.8567  -14.5883
            14  C1x C    30.6413  -15.2900
            15  C1x C    34.4068  -17.1271
            16  C1x C    35.2318  -15.9918
            17  C1y C    34.4068  -14.8564
            18  O7a O    25.7799  -19.5002
            19  C1a C    33.0721  -13.8867
            20  C7a C    24.5804  -18.8075
            21  C1b C    23.3903  -19.4947
            22  O7a O    24.5802  -17.3947
            23  C1a C    22.1961  -18.8050
            24  O7a O    34.4068  -13.4545
            25  C7a C    35.6262  -12.7504
            26  C1b C    36.8286  -13.4447
            27  O7a O    35.6262  -11.3547
            28  C1a C    38.0149  -12.7599
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     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 1
            22   12  19 1 #Up
            23   18  20 1
            24   20  21 1
            25   20  22 2
            26   21  23 1
            27   17  24 1 #Up
            28   24  25 1
            29   25  26 1
            30   25  27 2
            31   26  28 1


entry: C13085
name: --- - Sodium glucuronate
formula: C6H9O7. Na
kcf:
ATOM        14
            1   Z   Na   31.7939  -17.9104 #+
            2   O0  O    29.6151  -17.7915 #-
            3   C6a C    28.4046  -18.4923
            4   C1c C    27.1940  -17.7915
            5   C1c C    25.9835  -18.4923
            6   C1c C    24.7729  -17.7915
            7   C1c C    23.5624  -18.4923
            8   C4a C    22.3517  -17.7915
            9   O4a O    21.1412  -18.4923
            10  O6a O    28.4046  -19.8940
            11  O1a O    27.1940  -16.3898
            12  O1a O    25.9835  -19.8940
            13  O1a O    24.7729  -16.3898
            14  O1a O    23.5624  -19.8940
BOND        12
            1     7   8 1
            2     8   9 2
            3     4   5 1
            4     3  10 2
            5     2   3 1
            6     4  11 1 #Down
            7     5   6 1
            8     5  12 1 #Up
            9     6  13 1 #Up
            10    6   7 1
            11    7  14 1 #Up
            12    3   4 1


entry: C13086
name: --- - Propagermanium - Proxigermanium
formula: C6H10Ge2O7
kcf:
ATOM        15
            1   O6a O    18.8110  -18.8055
            2   C6a C    20.0229  -18.1040
            3   C1b C    21.2348  -18.7984
            4   C1b C    22.4467  -18.0968
            5   Z   Ge   23.6586  -18.7914
            6   O2a O    25.3605  -18.0198
            7   Z   Ge   26.5724  -18.7843
            8   C1b C    27.7842  -18.0827
            9   C1b C    28.9961  -18.7771
            10  C6a C    30.2080  -18.0755
            11  O6a O    31.4199  -18.7701
            12  O6a O    20.0198  -16.7007
            13  O6a O    30.2746  -16.6604
            14  O0  O    23.6400  -20.1571
            15  O0  O    26.5759  -20.1598
BOND        14
            1     7   8 1
            2     8   9 1
            3     4   5 1
            4     9  10 1
            5     2   3 1
            6    10  11 1
            7     5   6 1
            8     2  12 2
            9     1   2 1
            10    6   7 1
            11    3   4 1
            12   10  13 2
            13    5  14 2
            14    7  15 2


entry: C13089
name: --- - Cefetamet pivoxil hydrochloride
formula: C20H25N5O7S2. HCl
kcf:
ATOM        35
            1   C1y C    27.3777  -14.1665
            2   N1y N    27.3777  -15.5366
            3   C2y C    28.5422  -16.2217
            4   C2y C    29.7069  -15.5366
            5   C1x C    29.7069  -14.1665
            6   S2x S    28.5422  -13.4814
            7   C1y C    26.0074  -14.1665
            8   C5x C    26.0074  -15.5366
            9   N1b N    24.7743  -13.4814
            10  C5a C    23.6097  -14.1665
            11  O5a O    23.6097  -15.5366
            12  O5x O    24.7743  -16.2217
            13  C2c C    22.4450  -13.4814
            14  C1a C    30.9400  -16.2217
            15  C8y C    21.2118  -14.1665
            16  C8x C    20.1843  -13.3443
            17  S2x S    19.0196  -14.0979
            18  C8y C    19.4308  -15.4680
            19  N5x N    20.8008  -15.4680
            20  N2b N    22.4450  -12.1111
            21  O2a O    21.2803  -11.4261
            22  C1a C    20.1156  -12.0426
            23  C7a C    28.5422  -18.6877
            24  O7a O    29.7069  -19.3729
            25  O7a O    27.3091  -19.3729
            26  N1a N    18.6086  -16.5641
            27  C1b C    30.8969  -18.6986
            28  O7a O    32.0499  -19.3770
            29  C7a C    33.2308  -18.7079
            30  C1d C    34.4262  -19.4115
            31  O7a O    33.2420  -17.3157
            32  C1a C    35.6127  -20.0965
            33  C1a C    33.7250  -20.6139
            34  C1a C    35.1052  -18.2475
            35  X   Cl   23.1623  -18.5547
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16   13  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 1
            20   18  19 2
            21   15  19 1
            22   13  20 2
            23   20  21 1
            24   21  22 1
            25    3  23 1
            26   23  24 1
            27   23  25 2
            28   18  26 1
            29   24  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   29  31 2
            34   30  32 1
            35   30  33 1
            36   30  34 1


entry: C13101
name: --- - Hexestrol - Exestrol
formula: C18H22O2
kcf:
ATOM        20
            1   C8x C    25.9935  -19.6105
            2   C8y C    27.1960  -18.8878
            3   C8x C    27.2397  -17.4827
            4   C8x C    26.0147  -16.8062
            5   C8y C    24.8123  -17.5289
            6   C8x C    24.7649  -18.9281
            7   C1c C    23.5959  -16.8530
            8   C1c C    23.6196  -15.4531
            9   C8y C    22.4002  -14.7724
            10  C8x C    22.3801  -13.3760
            11  C8x C    21.1608  -12.6953
            12  C8y C    19.9616  -13.4108
            13  C8x C    19.9817  -14.8071
            14  C8x C    21.2010  -15.4880
            15  C1b C    24.8236  -14.7330
            16  C1b C    22.3924  -17.5742
            17  O1a O    18.7366  -12.7269
            18  O1a O    28.4235  -19.5672
            19  C1a C    26.0491  -15.4157
            20  C1a C    21.1662  -16.8928
BOND        21
            1     4   5 1
            2     5   6 2
            3     6   1 1
            4     9  10 2
            5    10  11 1
            6    11  12 2
            7    12  13 1
            8    13  14 2
            9    14   9 1
            10    5   7 1
            11    8  15 1
            12    1   2 2
            13    7  16 1
            14    7   8 1
            15   12  17 1
            16    2   3 1
            17    2  18 1
            18    8   9 1
            19   15  19 1
            20    3   4 2
            21   16  20 1


entry: C13102
name: --- - Bismuth subnitrate - Bismuth hydroxide nitrate oxide
formula: BiN3H2O9
kcf:
ATOM        13
            1   N2b N    19.4981  -15.2421 #+
            2   O2a O    19.4915  -16.5658
            3   O0  O    18.5553  -14.2993 #-
            4   O3a O    20.8405  -14.3742
            5   Z   Bi   20.6348  -17.2278
            6   O2a O    21.7820  -16.5673
            7   N1c N    22.9277  -17.2304 #+
            8   O0  O    24.4069  -16.5699 #-
            9   O1b O    22.9261  -18.5543
            10  O2a O    20.6722  -18.5516
            11  N2b N    19.1465  -19.2077 #+
            12  O3a O    18.0033  -18.5400
            13  O0  O    19.1395  -20.5307 #-
BOND        12
            1     6   7 1
            2     1   4 2
            3     7   8 1
            4     7   9 1
            5     2   5 1
            6     5  10 1
            7     1   3 1
            8    10  11 1
            9     6   5 1
            10   11  12 2
            11    1   2 1
            12   11  13 1


entry: C13103
name: --- - Leucomycin V
formula: C35H59NO13
kcf:
ATOM        49
            1   C1y C    22.3794  -20.8523
            2   C1y C    23.4723  -21.4916
            3   O2a O    21.2910  -21.4916
            4   C1y C    22.3794  -19.5968
            5   C1y C    24.5771  -20.8523
            6   N1c N    23.4723  -22.7540
            7   C1y C    20.2038  -22.1201
            8   O2x O    23.4723  -18.9685
            9   C1y C    24.5771  -19.5968
            10  O1a O    25.6712  -21.4916
            11  C1a C    24.5660  -23.3811
            12  C1a C    22.3850  -23.3811
            13  C1x C    20.2038  -23.3755
            14  O2x O    19.0988  -21.4916
            15  O2a O    26.7813  -17.0281
            16  C1z C    19.0988  -24.0148
            17  C1y C    18.0058  -22.1201
            18  C1y C    23.4113  -13.4171
            19  C1y C    18.0058  -23.3755
            20  C1a C    18.2466  -25.2204
            21  O1a O    19.9854  -25.3774
            22  C1a C    16.9230  -21.4916
            23  C1y C    23.4058  -12.1215
            24  C1y C    22.2952  -14.0733
            25  O1a O    16.9230  -24.0148
            26  C1x C    22.2784  -11.4876
            27  C1b C    24.4874  -11.4820
            28  C1y C    22.3007  -15.4361
            29  O2a O    21.1491  -13.4505
            30  C1y C    22.2784  -10.2155
            31  C4a C    25.5869  -12.1049
            32  C1x C    21.1734  -16.0193
            33  C1y C    21.1678   -9.5872
            34  C1a C    23.3657   -9.5817
            35  O4a O    26.6741  -11.4654
            36  C7x C    20.0291  -15.3855
            37  C2x C    20.0805  -10.2155
            38  O1a O    21.1678   -8.3325
            39  O7x O    18.8864  -16.0138
            40  O7x O    20.0291  -14.1234
            41  C2x C    20.0805  -11.4876
            42  C1y C    17.8057  -15.2821
            43  C2x C    18.9643  -12.1215
            44  C1x C    17.7890  -14.0407
            45  C1a C    16.6484  -15.9346
            46  C2x C    18.9941  -13.4468
            47  C1a C    21.1155  -12.1941
            48  O1a O    23.4482  -16.0974
            49  C1a C    21.2926  -18.9680
BOND        51
            1     9  15 1 #Up
            2    13  16 1
            3    14  17 1
            4    18  15 1 #Down
            5    16  19 1
            6    16  20 1 #Down
            7    16  21 1 #Up
            8    17  22 1 #Down
            9    18  23 1
            10   18  24 1
            11   19  25 1 #Up
            12   23  26 1
            13   23  27 1 #Down
            14   24  28 1
            15   24  29 1 #Down
            16   26  30 1
            17   27  31 1
            18   28  32 1
            19   30  33 1
            20   30  34 1 #Down
            21   31  35 2
            22   32  36 1
            23   33  37 1
            24   33  38 1 #Down
            25   36  39 1
            26   36  40 2
            27   37  41 2
            28   39  42 1
            29   41  43 1
            30   42  44 1
            31   42  45 1 #Down
            32   43  46 2
            33    8   9 1
            34   17  19 1
            35   44  46 1
            36   29  47 1
            37    1   2 1
            38    1   3 1 #Down
            39    1   4 1
            40    2   5 1
            41    2   6 1 #Up
            42    7   3 1 #Up
            43    4   8 1
            44    5   9 1
            45    5  10 1 #Down
            46    6  11 1
            47   28  48 1 #Down
            48    6  12 1
            49    7  13 1
            50    7  14 1
            51    4  49 1 #Up


entry: C13104
name: --- - Aluminoparaaminosalicylate calcium - Alumino-p-aminosalicylic acid calcium salt
formula: (C7H5NO3)2. H2O. OH. Al. Ca
kcf:
ATOM        26
            1   O6a O    16.0946  -10.0800
            2   O0  O    17.3070  -12.1800 #-
            3   C8y C    18.5195  -11.4800
            4   C8y C    18.5195  -10.0800
            5   C6a C    17.3070   -9.3800
            6   C8x C    19.7319  -12.1800
            7   C8y C    20.9444  -11.4800
            8   C8x C    20.9444  -10.0800
            9   C8x C    19.7319   -9.3800
            10  N1a N    22.1460  -12.1738
            11  O0  O    17.3070   -7.9801 #-
            12  O0  O    14.3500   -9.0300 #-
            13  O0  O    14.8400  -13.0200
            14  C8y C     7.4200  -10.0800
            15  C8x C     7.4200  -11.4800
            16  C8x C     8.6324  -12.1800
            17  C8y C     9.8449  -11.4800
            18  C8y C     9.8449  -10.0800
            19  C8x C     8.6324   -9.3800
            20  C6a C    11.0573  -12.1800
            21  O6a O    12.2697  -11.4800
            22  O0  O    11.0573   -9.3800 #-
            23  N1a N     6.2076   -9.3800
            24  O0  O    11.0573  -13.5800 #-
            25  Z   Al   13.6500  -10.7800 #3+
            26  Z   Ca   25.9700   -9.9400 #2+
BOND        22
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     1   5 2
            5     3   6 2
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     4   9 2
            10    7  10 1
            11    5  11 1
            12   14  15 2
            13   15  16 1
            14   16  17 2
            15   17  18 1
            16   18  19 2
            17   14  19 1
            18   17  20 1
            19   20  21 2
            20   18  22 1
            21   14  23 1
            22   20  24 1


entry: C13106
name: --- - Gadodiamide hydrate - Gadodiamide
formula: C16H26N5O8. Gd. xH2O
kcf:
ATOM        31
            1   O0  O    13.4013  -17.0337 #-
            2   C6a C    14.0905  -18.2436
            3   C1b C    15.4839  -18.2481
            4   N1c N    16.1878  -17.0426
            5   C1b C    19.6709  -18.2647
            6   C6a C    21.0705  -18.2647
            7   O6a O    21.7740  -17.0514
            8   N1c N    18.9746  -17.0514
            9   C1a C    15.4846  -13.0300
            10  O0  O    21.7939  -14.2503 #-
            11  C6a C    21.0904  -13.0371
            12  C1b C    19.6908  -13.0371
            13  N1c N    18.9945  -14.2503
            14  C1b C    20.1912  -16.3613
            15  C1b C    20.1981  -14.9617
            16  C1b C    16.8771  -18.2525
            17  C1b C    18.2705  -18.2569
            18  C5a C    14.9719  -14.9467
            19  C1b C    14.9719  -16.3463
            20  O6a O    21.7939  -11.8240
            21  O0  O    21.7740  -19.4779 #-
            22  O6a O    13.3903  -19.4546
            23  C1b C    18.2840  -13.0297
            24  C5a C    16.8842  -13.0320
            25  O5a O    13.7590  -14.2428
            26  N1b N    16.1899  -14.2465
            27  N1b N    15.8924  -12.0379
            28  O5a O    17.8760  -12.0379
            29  C1a C    14.4928  -12.0379
            30  Z   Gd   25.1279  -15.8785 #3+
            31  O0  O    29.6223  -15.8714
BOND        28
            1     4  16 1
            2    16  17 1
            3    17   8 1
            4    26   9 1
            5    18  19 1
            6    19   4 1
            7    26  18 1
            8     2   3 1
            9     5   6 1
            10   11  20 2
            11    6   7 2
            12    6  21 1
            13    8   5 1
            14    2  22 2
            15   10  11 1
            16   11  12 1
            17   13  23 1
            18   23  24 1
            19   18  25 2
            20   12  13 1
            21    3   4 1
            22   24  27 1
            23    8  14 1
            24   24  28 2
            25   14  15 1
            26   27  29 1
            27   15  13 1
            28    1   2 1


entry: C13109
name: --- - Hyoscyamine methylbromide - Atropine methobromide - Atropine methylbromide
formula: C18H26NO3. Br
kcf:
ATOM        23
            1   C1x C    20.3238  -19.1608
            2   C1x C    20.6519  -17.9891
            3   C1y C    21.4955  -18.8796
            4   C1y C    21.8236  -17.7079
            5   N2y N    20.5582  -16.3956 #+
            6   C1x C    23.3702  -18.8796
            7   C1x C    23.0890  -17.7079
            8   C1y C    24.4013  -19.4420
            9   O7a O    25.4793  -20.3325
            10  C7a C    26.6979  -20.3325
            11  C1c C    27.3072  -19.2545
            12  O7a O    27.3072  -21.4573
            13  C8y C    28.5258  -19.2545
            14  C1b C    26.6979  -18.2234
            15  O1a O    27.3072  -17.1455
            16  C8x C    29.2320  -20.4782
            17  C8x C    30.6320  -20.4785
            18  C8x C    31.3322  -19.2662
            19  C8x C    30.6261  -18.0425
            20  C8x C    29.2261  -18.0422
            21  C1a C    19.8091  -15.2114
            22  C1a C    19.3289  -17.0083
            23  X   Br   24.3600  -15.4000 #-
BOND        24
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     8   9 1 #Down
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12   11  13 1
            13   11  14 1
            14   14  15 1
            15    4   5 1
            16    7   8 1
            17   13  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   13  20 1
            23    5  21 1
            24    5  22 1


entry: C13110
name: --- - Propicillin potassium - Brocillin
formula: C18H21N2O5S. K
kcf:
ATOM        27
            1   C1y C    28.2465  -15.2155
            2   C5x C    28.2465  -16.6197
            3   N1y N    29.6507  -16.6197
            4   C1y C    29.6507  -15.2155
            5   C1y C    30.9846  -17.0409
            6   C1z C    31.8270  -15.9175
            7   S2x S    30.9846  -14.7941
            8   C1a C    32.8100  -16.9004
            9   C1a C    32.8100  -14.9345
            10  C6a C    31.4761  -18.3747
            11  O0  O    32.8800  -18.3747 #-
            12  O6a O    30.6334  -19.4980
            13  N1b N    27.0530  -14.5133
            14  C5a C    25.8595  -15.2155
            15  O5x O    27.0530  -17.3216
            16  O5a O    25.8595  -16.6197
            17  C1c C    24.6406  -14.5182
            18  O2a O    23.4487  -15.2132
            19  C8y C    22.2358  -14.5128
            20  C1b C    24.6346  -13.1539
            21  C8x C    22.2355  -13.0841
            22  C8x C    21.0235  -12.3846
            23  C8x C    19.8119  -13.0845
            24  C8x C    19.8121  -14.5133
            25  C8x C    21.0240  -15.2127
            26  C1a C    25.8449  -12.4480
            27  Z   K    34.3536  -18.4014 #+
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   18  19 1
            21   17  20 1
            22   19  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   19  25 1
            28   20  26 1


entry: C13112
name: --- - Ancitabin hydrochloride - Cyclocytidine
formula: C9H11N3O4. HCl
kcf:
ATOM        17
            1   X   Cl   25.2357  -19.9363
            2   O2x O    19.6746  -15.3163
            3   C1y C    18.5383  -16.1428
            4   C1y C    18.9741  -17.4743
            5   C1y C    20.8111  -16.1428
            6   C1y C    20.3780  -17.4757
            7   O2x O    21.5118  -18.2997
            8   N4y N    22.2126  -16.1428
            9   C8y C    22.6382  -17.4763
            10  N5x N    24.0059  -17.7744
            11  C8y C    24.9480  -16.7391
            12  C8x C    24.5223  -15.4057
            13  C8x C    23.2481  -15.1075
            14  C1b C    17.2054  -15.7117
            15  O1a O    16.1656  -16.6504
            16  O1a O    18.1513  -18.6081
            17  N2a N    26.3166  -17.0374
BOND        18
            1     4   6 1
            2     5   2 1
            3     8   9 1
            4     9  10 2
            5    10  11 1
            6    11  12 1
            7    12  13 2
            8    13   8 1
            9     5   6 1
            10    3  14 1 #Up
            11    6   7 1
            12   14  15 1
            13    7   9 1
            14    4  16 1 #Down
            15    5   8 1
            16   11  17 2
            17    2   3 1
            18    3   4 1


entry: C13121
name: --- - Aceglutamide aluminum
formula: (C7H11N2O4)5. Al3O4
kcf:
ATOM        72
            1   N1a N    13.3697  -17.3684
            2   C5a C    14.3571  -16.7968
            3   C1b C    15.3445  -17.3626
            4   C1b C    16.3318  -16.7910
            5   C1c C    17.3192  -17.3569
            6   N1b N    18.3066  -16.7853
            7   C5a C    19.2940  -17.3511
            8   C1a C    20.2813  -16.7795
            9   O5a O    14.3546  -15.6535
            10  O5a O    19.2965  -18.4944
            11  C6a C    17.3217  -18.5002
            12  O6a O    16.3330  -19.0739
            13  O0  O    18.3131  -19.0696 #-
            14  Z   Al   24.5889  -17.5185 #3+
            15  O2x O    26.1364  -16.1919 #-
            16  O2x O    26.2064  -18.7635 #-
            17  Z   Al   27.6951  -17.4988 #3+
            18  O2x O    29.2371  -16.1746 #-
            19  O2x O    29.3272  -18.7177 #-
            20  Z   Al   30.7845  -17.4839 #3+
            21  N1a N    13.3697  -17.3684
            22  C5a C    14.3571  -16.7968
            23  C1b C    15.3445  -17.3626
            24  C1b C    16.3318  -16.7910
            25  C1c C    17.3192  -17.3569
            26  N1b N    18.3066  -16.7853
            27  C5a C    19.2940  -17.3511
            28  C1a C    20.2813  -16.7795
            29  O5a O    19.2965  -18.4944
            30  C6a C    17.3217  -18.5002
            31  O6a O    16.3330  -19.0739
            32  O0  O    18.3131  -19.0696 #-
            33  O5a O    14.3546  -15.6535
            34  N1a N    13.3697  -17.3684
            35  C5a C    14.3571  -16.7968
            36  C1b C    15.3445  -17.3626
            37  C1b C    16.3318  -16.7910
            38  C1c C    17.3192  -17.3569
            39  N1b N    18.3066  -16.7853
            40  C5a C    19.2940  -17.3511
            41  C1a C    20.2813  -16.7795
            42  O5a O    19.2965  -18.4944
            43  C6a C    17.3217  -18.5002
            44  O6a O    16.3330  -19.0739
            45  O0  O    18.3131  -19.0696 #-
            46  O5a O    14.3546  -15.6535
            47  N1a N    13.3697  -17.3684
            48  C5a C    14.3571  -16.7968
            49  C1b C    15.3445  -17.3626
            50  C1b C    16.3318  -16.7910
            51  C1c C    17.3192  -17.3569
            52  N1b N    18.3066  -16.7853
            53  C5a C    19.2940  -17.3511
            54  C1a C    20.2813  -16.7795
            55  O5a O    19.2965  -18.4944
            56  C6a C    17.3217  -18.5002
            57  O6a O    16.3330  -19.0739
            58  O0  O    18.3131  -19.0696 #-
            59  O5a O    14.3546  -15.6535
            60  N1a N    13.3697  -17.3684
            61  C5a C    14.3571  -16.7968
            62  C1b C    15.3445  -17.3626
            63  C1b C    16.3318  -16.7910
            64  C1c C    17.3192  -17.3569
            65  N1b N    18.3066  -16.7853
            66  C5a C    19.2940  -17.3511
            67  C1a C    20.2813  -16.7795
            68  O5a O    19.2965  -18.4944
            69  C6a C    17.3217  -18.5002
            70  O6a O    16.3330  -19.0739
            71  O0  O    18.3131  -19.0696 #-
            72  O5a O    14.3546  -15.6535
BOND        68
            1    15  17 1
            2    17  16 1
            3    17  18 1
            4    17  19 1
            5    18  20 1
            6    20  19 1
            7    14  15 1
            8    14  16 1
            9     5   6 1 #Up
            10    6   7 1
            11    2   3 1
            12    7   8 1
            13    2   9 2
            14    3   4 1
            15    7  10 2
            16    5  11 1
            17    4   5 1
            18   11  12 2
            19    1   2 1
            20   11  13 1
            21   25  26 1 #Up
            22   26  27 1
            23   22  23 1
            24   27  28 1
            25   22  33 2
            26   23  24 1
            27   27  29 2
            28   25  30 1
            29   24  25 1
            30   30  31 2
            31   21  22 1
            32   30  32 1
            33   38  39 1 #Up
            34   39  40 1
            35   35  36 1
            36   40  41 1
            37   35  46 2
            38   36  37 1
            39   40  42 2
            40   38  43 1
            41   37  38 1
            42   43  44 2
            43   34  35 1
            44   43  45 1
            45   51  52 1 #Up
            46   52  53 1
            47   48  49 1
            48   53  54 1
            49   48  59 2
            50   49  50 1
            51   53  55 2
            52   51  56 1
            53   50  51 1
            54   56  57 2
            55   47  48 1
            56   56  58 1
            57   64  65 1 #Up
            58   65  66 1
            59   61  62 1
            60   66  67 1
            61   61  72 2
            62   62  63 1
            63   66  68 2
            64   64  69 1
            65   63  64 1
            66   69  70 2
            67   60  61 1
            68   69  71 1


entry: C13127
name: --- - Bropirimine
formula: C10H8BrN3O
kcf:
ATOM        15
            1   C8y C    23.2418  -13.3982
            2   C8y C    24.4535  -14.1006
            3   C8y C    24.4494  -15.5036
            4   N4x N    23.2374  -16.1980
            5   C8y C    22.0259  -15.4956
            6   N5x N    22.0264  -14.0987
            7   X   Br   25.6679  -13.4032
            8   O5x O    23.2437  -11.9977
            9   N1a N    20.8124  -16.1944
            10  C8y C    25.6307  -16.1900
            11  C8x C    25.6267  -17.5700
            12  C8x C    26.8371  -18.2735
            13  C8x C    28.0515  -17.5770
            14  C8x C    28.0555  -16.1970
            15  C8x C    26.8451  -15.4935
BOND        16
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 2
            6     6   1 1
            7     2   7 1
            8     1   8 2
            9     5   9 1
            10    3  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   10  15 1


entry: C13129
name: --- - Sultamicillin tosilate - Sultamicillin tosylate
formula: C25H30N4O9S2. C7H8O3S
kcf:
ATOM        51
            1   C8y C    37.8942  -15.4865
            2   C8x C    36.6848  -16.1779
            3   C8x C    39.0974  -16.1779
            4   S4a S    37.8535  -14.0968
            5   C8x C    36.6848  -17.5673
            6   C8x C    39.0974  -17.5673
            7   O3c O    36.4637  -14.0968
            8   O3c O    39.2489  -14.0968
            9   O1d O    37.8477  -12.7073
            10  C8y C    37.8942  -18.2774
            11  C1a C    37.8999  -19.6671
            12  N1y N    32.2417  -16.5642
            13  C1y C    32.2360  -15.1768
            14  C1y C    30.9239  -17.0006
            15  C5x C    33.6116  -16.5642
            16  C1x C    33.6116  -15.1768
            17  S2x S    30.9182  -14.7536
            18  C1z C    30.1117  -15.8798
            19  C7a C    29.9378  -17.9806
            20  O5x O    34.6047  -17.5457
            21  C1a C    28.9041  -15.1596
            22  C1a C    28.7650  -16.2336
            23  O7a O    28.5852  -17.6152
            24  O7a O    30.2935  -19.3218
            25  C5a C    18.0070  -15.1308
            26  C1c C    16.7923  -14.4424
            27  O5a O    18.0349  -16.4273
            28  C8y C    15.6079  -15.1501
            29  N1a N    16.7787  -13.0371
            30  C8x C    15.6043  -16.5538
            31  C8x C    14.3970  -14.4486
            32  C8x C    14.3884  -17.2563
            33  C8x C    13.2316  -15.1443
            34  C8x C    13.2216  -16.5499
            35  N1b N    19.2048  -14.4301
            36  N1y N    21.8261  -16.5642
            37  C1y C    21.8319  -15.1768
            38  C1y C    23.1440  -17.0006
            39  C5x C    20.4561  -16.5642
            40  C1y C    20.4561  -15.1768
            41  S2x S    23.1498  -14.7536
            42  C1z C    23.9559  -15.8798
            43  C7a C    24.1299  -17.9806
            44  O5x O    19.4631  -17.5457
            45  C1a C    25.1636  -15.1596
            46  C1a C    25.3028  -16.2336
            47  O7a O    25.4826  -17.6152
            48  C1b C    27.0373  -18.3067
            49  O7a O    23.7740  -19.3218
            50  O3c O    29.7114  -14.0556
            51  O3c O    30.9097  -13.3618
BOND        55
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 2
            7     4   8 2
            8     4   9 1
            9     5  10 1
            10   10  11 1
            11    6  10 2
            12   25  26 1
            13   25  27 2
            14   26  28 1
            15   26  29 1 #Up
            16   28  30 1
            17   28  31 2
            18   30  32 2
            19   31  33 1
            20   32  34 1
            21   33  34 2
            22   25  35 1
            23   13  16 1
            24   13  17 1
            25   14  18 1
            26   14  19 1 #Up
            27   15  20 2
            28   18  21 1
            29   18  22 1
            30   19  23 1
            31   15  16 1
            32   17  18 1
            33   12  13 1
            34   12  14 1
            35   37  40 1
            36   37  41 1
            37   38  42 1
            38   38  43 1 #Down
            39   39  44 2
            40   42  45 1
            41   42  46 1
            42   43  47 1
            43   47  48 1
            44   39  40 1
            45   41  42 1
            46   36  37 1
            47   36  38 1
            48   36  39 1
            49   40  35 1 #Up
            50   12  15 1
            51   43  49 2
            52   48  23 1
            53   17  50 2
            54   19  24 2
            55   17  51 2


entry: C13138
name: --- - beta-Butoxyethyl nicotinate - Nicoboxil
formula: C12H17NO3
kcf:
ATOM        16
            1   C1b C    25.6571  -17.0466
            2   O2a O    26.8720  -16.3393
            3   C1b C    24.4469  -16.3393
            4   C1b C    28.0809  -17.0466
            5   O7a O    23.2381  -17.0408
            6   C7a C    22.0291  -16.3333
            7   C8y C    20.8259  -17.0349
            8   O7a O    22.0234  -14.9372
            9   C8x C    19.6114  -16.3276
            10  C8x C    20.8319  -18.4368
            11  C8x C    18.4024  -17.0349
            12  N5x N    19.6171  -19.1312
            13  C8x C    18.4024  -18.4368
            14  C1b C    29.2964  -16.3544
            15  C1b C    30.5036  -17.0607
            16  C1a C    31.7189  -16.3683
BOND        16
            1     2   4 1
            2     3   5 1
            3     5   6 1
            4     6   7 1
            5     6   8 2
            6     7   9 2
            7     7  10 1
            8     9  11 1
            9    10  12 2
            10   11  13 2
            11   12  13 1
            12    4  14 1
            13    1   2 1
            14   14  15 1
            15    1   3 1
            16   15  16 1


entry: C13140
name: --- - Calcium oxide - Lime
formula: CaO
kcf:
ATOM        2
            1   Z   Ca   24.9759  -19.0358
            2   O0  O    26.7259  -19.0358
BOND        1
            1     1   2 2


entry: C13142
name: --- - Cefovecin sodium
formula: C17H18N5O6S2. Na
kcf:
ATOM        31
            1   Z   Na   30.9098  -20.0998 #+
            2   C1y C    32.2572  -16.7972
            3   C1x C    32.6745  -18.1332
            4   C1x C    34.0756  -18.1488
            5   C1x C    34.5234  -16.8212
            6   O2x O    33.3991  -15.9851
            7   C1y C    28.6681  -14.7057
            8   N1y N    28.6681  -16.1067
            9   C2y C    29.8591  -16.8072
            10  C2y C    31.0500  -16.1067
            11  C1x C    31.0500  -14.7057
            12  S2x S    29.8591  -14.0051
            13  C1y C    27.2672  -14.7057
            14  C5x C    27.2672  -16.1067
            15  N1b N    26.0061  -14.0051
            16  C5a C    24.8153  -14.7057
            17  O5a O    24.8153  -16.1067
            18  O5x O    26.0061  -16.8072
            19  C2c C    23.6243  -14.0051
            20  C8y C    22.3634  -14.7057
            21  C8x C    21.3126  -13.8649
            22  S2x S    20.1217  -14.6356
            23  C8y C    20.5421  -16.0367
            24  N5x N    21.9430  -16.0367
            25  N2b N    23.6243  -12.6040
            26  O2a O    22.4334  -11.9035
            27  C1a C    21.2425  -12.5339
            28  C6a C    29.8591  -18.2083
            29  O0  O    31.0500  -18.9089 #-
            30  O6a O    28.5982  -18.9089
            31  N1a N    19.7014  -17.1574
BOND        33
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     2   6 1
            6     7   8 1
            7     8   9 1
            8     9  10 2
            9    10  11 1
            10   11  12 1
            11    7  12 1
            12    7  13 1
            13   13  14 1
            14    8  14 1
            15   13  15 1 #Up
            16   15  16 1
            17   16  17 2
            18   14  18 2
            19   16  19 1
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 1
            24   23  24 2
            25   20  24 1
            26   19  25 2
            27   25  26 1
            28   26  27 1
            29    9  28 1
            30   28  29 1
            31   28  30 2
            32   23  31 1
            33    2  10 1 #Up


entry: C13143
name: --- - Ceftiofur sodium
formula: C19H16N5O7S3. Na
kcf:
ATOM        35
            1   C1y C    26.9143  -15.2425
            2   N1y N    26.9143  -16.6346
            3   C2y C    28.1201  -17.3306
            4   C2y C    29.3257  -16.6346
            5   C1x C    29.3257  -15.2425
            6   S2x S    28.1201  -14.5464
            7   C1y C    25.5220  -15.2425
            8   C5x C    25.5220  -16.6346
            9   N1b N    24.3166  -14.5464
            10  C5a C    23.1108  -15.2425
            11  O5a O    23.1108  -16.6346
            12  O5x O    24.3166  -17.3306
            13  C2c C    21.9051  -14.5464
            14  C1b C    30.5499  -17.3418
            15  C8y C    20.6802  -15.2540
            16  C8x C    19.5473  -14.4218
            17  S2x S    18.4010  -15.2406
            18  C8y C    18.8255  -16.6537
            19  N5x N    20.2340  -16.6652
            20  N2b N    21.9050  -13.1328
            21  O2a O    20.6905  -12.4317
            22  C6a C    28.1201  -18.7396
            23  O0  O    29.3364  -19.4418 #-
            24  O6a O    26.9054  -19.4410
            25  S2a S    31.7238  -16.6648
            26  C5a C    32.9270  -17.3602
            27  C8y C    34.1122  -16.6768
            28  C8x C    34.1122  -15.2759
            29  O2x O    35.4444  -17.1097
            30  C8x C    36.2678  -15.9763
            31  C8x C    35.4444  -14.8431
            32  N1a N    18.0201  -17.7845
            33  C1a C    19.4896  -13.1255
            34  O5a O    32.9267  -18.7453
            35  Z   Na   30.8001  -19.3901 #+
BOND        37
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16   13  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 1
            20   18  19 2
            21   15  19 1
            22   13  20 2
            23   20  21 1
            24    3  22 1
            25   22  23 1
            26   22  24 2
            27   14  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 2
            31   27  29 1
            32   29  30 1
            33   30  31 2
            34   28  31 1
            35   18  32 1
            36   21  33 1
            37   26  34 2


entry: C13144
name: --- - Ozagrel hydrochloride
formula: C13H12N2O2. HCl
kcf:
ATOM        18
            1   N4y N    27.9407  -15.9650
            2   C8x C    28.3784  -17.2956
            3   C8x C    29.0787  -15.1304
            4   C1b C    26.7152  -15.2764
            5   N5x N    29.7790  -17.2956
            6   C8x C    30.2167  -15.9650
            7   C8y C    25.5830  -16.0000
            8   C8x C    25.5364  -17.4063
            9   C8x C    24.2816  -15.3171
            10  C8x C    24.3283  -18.1243
            11  C8x C    23.1262  -16.0408
            12  C8y C    23.1145  -17.4414
            13  C2b C    21.9065  -18.1591
            14  C2b C    20.6889  -17.4763
            15  C6a C    19.4884  -18.1895
            16  O6a O    18.2705  -17.5064
            17  O6a O    19.4359  -19.5855
            18  X   Cl   29.4826  -19.4488
BOND        18
            1     2   5 2
            2     3   6 2
            3     4   7 1
            4     7   8 2
            5     7   9 1
            6     8  10 1
            7     9  11 2
            8    10  12 2
            9    12  13 1
            10    5   6 1
            11   11  12 1
            12   13  14 2
            13   14  15 1
            14    1   2 1
            15   15  16 1
            16    1   3 1
            17   15  17 2
            18    1   4 1


entry: C13154
name: --- - Dehydrocholic acid - 3,7,12-Triketo-5beta-cholanoic acid
formula: C24H34O5
kcf:
ATOM        29
            1   C1x C    22.9331  -17.0388
            2   C5x C    22.9331  -18.3965
            3   C1x C    24.1088  -19.0754
            4   C1y C    25.2847  -18.3965
            5   C1z C    25.2847  -17.0388
            6   C1x C    24.1088  -16.3600
            7   C1x C    26.4605  -19.0754
            8   C5x C    27.6362  -18.3965
            9   C1y C    27.6362  -17.0388
            10  C1y C    26.4605  -16.3600
            11  C1y C    28.8121  -16.3600
            12  C1z C    28.8121  -15.0023
            13  C5x C    27.6362  -14.3235
            14  C1x C    26.4605  -15.0023
            15  O5x O    21.7573  -19.0754
            16  O5x O    28.7976  -19.0671
            17  O5x O    27.6362  -12.9659
            18  C1a C    25.2847  -15.6812
            19  C1a C    28.8121  -13.6446
            20  C1x C    31.1636  -16.3600
            21  C1x C    31.1636  -15.0023
            22  C1y C    29.9878  -14.3235
            23  C1c C    29.9878  -12.3548
            24  C1b C    31.1676  -11.6737
            25  C1a C    28.8160  -11.6782
            26  C1b C    32.3289  -12.3443
            27  C6a C    33.4793  -11.6801
            28  O6a O    34.6351  -12.3476
            29  O6a O    33.4795  -10.3185
BOND        32
            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    2  15 2
            18    8  16 2
            19   13  17 2
            20    5  18 1 #Up
            21   12  19 1 #Up
            22   11  20 1
            23   20  21 1
            24   21  22 1
            25   12  22 1
            26   22  23 1 #Up
            27   23  24 1
            28   23  25 1 #Down
            29   24  26 1
            30   26  27 1
            31   27  28 1
            32   27  29 2


entry: C13156
name: --- - Lentinan
formula: (C42H70O35)n
kcf:
ATOM        79
            1   O1a O    28.6800  -19.7564
            2   C1y C    27.5128  -19.0797
            3   C1b C    29.3322   -8.1933
            4   C1y C    31.6693  -10.8891
            5   C1y C    32.8331  -10.2144
            6   C1y C    30.4999  -10.2144
            7   C1x C    32.8331   -8.8707
            8   O1a O    33.9970  -10.8891
            9   C1y C    30.4999   -8.8707
            10  O1a O    29.3361  -10.8891
            11  O2x O    31.6693   -8.2018
            12  O2a O    31.6638  -12.5061
            13  O1a O    28.1657   -8.8634
            14  Z   *    34.3779   -7.8709
            15  C1b C    21.6931  -21.5752
            16  C1y C    24.0303  -24.2711
            17  C1y C    25.1941  -23.5964
            18  O2a O    24.0303  -26.0905
            19  C1y C    22.8609  -23.5964
            20  C1y C    25.1941  -22.2527
            21  O1a O    26.3580  -24.2711
            22  C1y C    22.3830  -26.7652
            23  C1y C    22.8609  -22.2527
            24  O1a O    21.6971  -24.2711
            25  O2a O    26.3580  -21.5837
            26  O2x O    24.0303  -21.5837
            27  O2x O    21.2247  -26.0905
            28  C1y C    22.3830  -28.1089
            29  C1y C    26.3580  -19.7564
            30  C1y C    20.0553  -26.7652
            31  C1y C    21.2247  -28.7836
            32  O1a O    23.5524  -28.7836
            33  C1y C    25.1886  -19.0817
            34  C1y C    20.0553  -28.1089
            35  C1b C    18.8915  -26.0905
            36  O1a O    21.2247  -30.1273
            37  C1y C    25.1886  -17.7378
            38  O1a O    24.0247  -19.7564
            39  C1y C    27.5163  -17.7378
            40  O1a O    18.8915  -28.7836
            41  O1a O    17.7276  -26.7652
            42  O2x O    26.3580  -17.0633
            43  C1b C    24.0247  -17.0633
            44  O1a O    22.8552  -17.7378
            45  O2a O    21.6959  -20.2300
            46  C1y C    20.5324  -19.5550
            47  O2x O    20.5391  -18.2170
            48  C1y C    19.3756  -17.5420
            49  C1y C    18.2091  -18.2123
            50  C1y C    18.2063  -19.5575
            51  C1y C    19.3699  -20.2323
            52  C1b C    19.3783  -16.1969
            53  O1a O    20.5446  -15.5267
            54  O1a O    17.0456  -17.5373
            55  O1a O    17.0400  -20.2276
            56  O1a O    19.3712  -21.5775
            57  Z   *    18.8913  -31.6559
            58  O2a O    28.9415  -17.0214
            59  C1y C    28.9397  -15.1979
            60  C1y C    27.7703  -14.5232
            61  C1y C    30.0980  -14.5232
            62  C1y C    27.7703  -13.1793
            63  O1a O    26.6065  -15.1979
            64  C1y C    30.0980  -13.1793
            65  O1a O    31.2617  -15.1979
            66  O2x O    28.9397  -12.5048
            67  C1b C    26.6065  -12.5048
            68  O2a O    26.6174  -11.1282
            69  C1y C    25.5219  -10.4531
            70  O2x O    25.5285   -9.1152
            71  C1y C    24.3650   -8.4401
            72  C1y C    23.1986   -9.1104
            73  C1y C    23.1958  -10.4556
            74  C1y C    24.3593  -11.1304
            75  C1b C    24.3678   -7.0950
            76  O1a O    25.5341   -6.4248
            77  O1a O    22.0351   -8.4354
            78  O1a O    22.0295  -11.1257
            79  O1a O    24.3606  -12.4756
BOND        85
            1    33  38 1 #Down
            2     2  39 1
            3    34  40 1 #Down
            4    35  41 1
            5    37  42 1
            6    37  43 1 #Up
            7    43  44 1
            8    23  26 1
            9    31  34 1
            10   39  42 1
            11   23  15 1 #Up
            12   15  45 1
            13   16  17 1
            14   46  45 1 #Up
            15   16  18 1 #Up
            16   16  19 1
            17   17  20 1
            18   17  21 1 #Down
            19   22  18 1 #Up
            20   46  47 1
            21   47  48 1
            22   48  49 1
            23   49  50 1
            24   50  51 1
            25   51  46 1
            26   19  23 1
            27   48  52 1 #Up
            28   19  24 1 #Down
            29   52  53 1
            30   20  25 1 #Up
            31   49  54 1 #Down
            32   20  26 1
            33   50  55 1 #Up
            34   22  27 1
            35   51  56 1 #Down
            36   22  28 1
            37   29  25 1 #Up
            38    9   3 1 #Up
            39   36  57 1
            40    4   5 1
            41   39  58 1 #Up
            42    4   6 1
            43    5   7 1
            44    5   8 1 #Down
            45    6   9 1
            46    6  10 1 #Down
            47    7  11 1
            48    4  12 1 #Up
            49    2   1 1 #Down
            50   59  60 1
            51   59  61 1
            52   60  62 1
            53   60  63 1 #Down
            54   61  64 1
            55   61  65 1 #Down
            56   62  66 1
            57   62  67 1 #Up
            58   64  12 1 #Up
            59   64  66 1
            60   59  58 1 #Up
            61    3  13 1
            62   67  68 1
            63    9  11 1
            64    7  14 1
            65   27  30 1
            66   28  31 1
            67   28  32 1 #Down
            68   29  33 1
            69   29   2 1
            70   30  34 1
            71   30  35 1 #Up
            72   31  36 1 #Up
            73   33  37 1
            74   69  68 1 #Up
            75   69  70 1
            76   70  71 1
            77   71  72 1
            78   72  73 1
            79   73  74 1
            80   74  69 1
            81   71  75 1 #Up
            82   75  76 1
            83   72  77 1 #Down
            84   73  78 1 #Up
            85   74  79 1 #Down


entry: C13167
formula: C32H43N5O5. CH4SO3
name:
--- 
- Dihydro-alpha-ergocryptine mesylate
- 9,10alpha-Dihydro-12'-hydroxy-5'alpha-isobutyl-2'- isopropylergotaman-3',6',18-trione monomethanesulphonate

kcf:
ATOM        47
            1   C1z C    21.1205  -15.1100
            2   N1y N    21.1205  -16.3864
            3   C1y C    22.2146  -14.4262
            4   O2x O    19.9809  -14.4262
            5   O1a O    21.0750  -13.3081
            6   C1y C    22.2146  -17.0244
            7   C5x C    18.8412  -16.3864
            8   N1y N    23.3542  -15.1100
            9   C1x C    22.2146  -13.1497
            10  C1z C    18.8412  -15.1100
            11  C5x C    23.3542  -16.3407
            12  O5x O    17.9752  -17.2524
            13  C1x C    24.4027  -14.4718
            14  C1x C    24.4027  -13.1497
            15  N1b N    17.2457  -14.3806
            16  C1c C    18.8412  -12.6685
            17  O5x O    24.4027  -17.0244
            18  C5a C    15.7870  -15.0643
            19  C1y C    15.7870  -16.3864
            20  O5a O    14.6475  -14.4262
            21  C1x C    14.6475  -17.0244
            22  C1x C    16.8811  -17.0244
            23  C1y C    14.6475  -18.3009
            24  N1y N    16.8811  -18.3009
            25  C8y C    13.5534  -18.8935
            26  C1y C    15.7870  -18.9391
            27  C1a C    18.0207  -18.9391
            28  C8y C    13.5534  -20.2155
            29  C8x C    12.4593  -18.3009
            30  C1x C    15.7870  -20.2155
            31  C8y C    14.6475  -20.8537
            32  C8y C    12.4593  -20.8537
            33  C8x C    11.3653  -18.8935
            34  C8x C    14.6475  -22.1301
            35  N4x N    12.4593  -22.1301
            36  C8x C    11.3653  -20.2155
            37  C1a C    20.0265  -11.9848
            38  C1a C    17.7016  -11.9848
            39  C1b C    22.2230  -18.4096
            40  C1c C    23.4146  -19.0884
            41  C1a C    24.5878  -18.4020
            42  C1a C    23.4234  -20.5093
            43  S4a S    30.8827  -17.1572
            44  C1a C    29.5116  -17.1572
            45  O1d O    32.2538  -17.1572
            46  O3c O    30.8827  -15.7862
            47  O3c O    30.8827  -18.5283
BOND        52
            1     4  10 1
            2     6  11 1
            3     7  12 2
            4     8  13 1
            5     9  14 1
            6    10  15 1
            7    10  16 1 #Up
            8    11  17 2
            9    15  18 1
            10   19  18 1 #Up
            11   18  20 2
            12   19  21 1
            13   19  22 1
            14   21  23 1
            15   22  24 1
            16   23  25 1
            17   23  26 1
            18   24  27 1
            19   25  28 1
            20   25  29 2
            21   26  30 1
            22   28  31 1
            23   28  32 2
            24   29  33 1
            25   31  34 2
            26   32  35 1
            27   32  36 1
            28    7  10 1
            29    8  11 1
            30   13  14 1
            31   24  26 1
            32   30  31 1
            33   33  36 2
            34   34  35 1
            35   16  37 1
            36   16  38 1
            37    1   2 1
            38    1   3 1
            39    1   4 1
            40    1   5 1 #Down
            41    2   6 1
            42    2   7 1
            43    3   8 1
            44    3   9 1
            45    6  39 1 #Down
            46   39  40 1
            47   40  41 1
            48   40  42 1
            49   43  44 1
            50   43  45 1
            51   43  46 2
            52   43  47 2


entry: C13173
name: --- - Roxithromycin
formula: C41H76N2O15
kcf:
ATOM        58
            1   C1y C    27.5220  -17.6277
            2   C1z C    27.5220  -16.2581
            3   C1y C    26.3323  -18.3069
            4   O2a O    29.4413  -18.3474
            5   C1x C    26.3323  -15.5733
            6   O1a O    28.5551  -15.2658
            7   C1a C    28.8104  -16.6934
            8   C1y C    26.3323  -19.6765
            9   C1a C    25.3569  -17.3499
            10  C1y C    30.6716  -17.6277
            11  C1y C    26.3323  -14.1979
            12  O2a O    27.0752  -21.0403
            13  C1y C    25.1541  -20.3614
            14  C1y C    31.3681  -18.8002
            15  O2x O    31.3391  -16.4324
            16  C2y C    25.1541  -13.5188
            17  C1a C    27.5220  -13.5188
            18  C1y C    28.1083  -22.1603
            19  C7x C    23.9644  -19.6765
            20  C1a C    25.1541  -21.7308
            21  C1y C    32.7320  -18.8580
            22  O1a O    30.7007  -20.0015
            23  C1y C    32.7087  -16.4902
            24  C1y C    23.9644  -14.1979
            25  N2b N    25.1541  -12.1492
            26  C1x C    28.1083  -23.5243
            27  O2x O    29.2980  -21.4756
            28  O7x O    23.9644  -18.3069
            29  O7x O    22.9024  -20.6283
            30  C1x C    33.3993  -17.5989
            31  N1c N    33.4341  -19.9608
            32  C1a C    33.3820  -15.2309
            33  C1y C    23.9644  -15.5733
            34  C1a C    22.7806  -13.5188
            35  C1z C    29.2980  -24.2148
            36  C1y C    30.4761  -22.1603
            37  C1y C    22.7806  -17.6277
            38  C1a C    34.3802  -21.3421
            39  C1a C    34.7981  -19.9435
            40  C1z C    22.7806  -16.2581
            41  O1a O    25.1541  -16.2581
            42  C1y C    30.4761  -23.5243
            43  O2a O    29.2980  -25.5439
            44  C1a C    30.7489  -25.2014
            45  C1a C    31.6658  -21.4814
            46  C1b C    21.5966  -18.3069
            47  C1a C    21.5271  -16.8269
            48  O1a O    21.5271  -15.5676
            49  O1a O    31.6658  -24.2148
            50  C1a C    30.4007  -26.5072
            51  C1a C    21.6314  -19.4327
            52  O2a O    23.9544  -11.4495
            53  C1b C    22.7551  -12.1438
            54  O2a O    21.5560  -11.4495
            55  C1b C    20.3569  -12.1438
            56  C1b C    19.1577  -11.4495
            57  O2a O    17.9586  -12.1438
            58  C1a C    16.7594  -11.4495
BOND        60
            1     3   8 1
            2     3   9 1 #Down
            3    10   4 1 #Down
            4     5  11 1
            5     8  12 1 #Down
            6     8  13 1
            7    10  14 1
            8    10  15 1
            9    11  16 1
            10   11  17 1 #Down
            11   18  12 1 #Down
            12   13  19 1
            13   13  20 1 #Up
            14   14  21 1
            15   14  22 1 #Up
            16   15  23 1
            17   16  24 1
            18   16  25 2
            19   18  26 1
            20   18  27 1
            21   19  28 1
            22   19  29 2
            23   21  30 1
            24   21  31 1 #Down
            25   23  32 1 #Down
            26   24  33 1
            27   24  34 1 #Up
            28   26  35 1
            29   27  36 1
            30   28  37 1
            31   31  38 1
            32   31  39 1
            33   33  40 1
            34   33  41 1 #Up
            35   35  42 1
            36   35  43 1 #Down
            37   35  44 1
            38   36  45 1 #Up
            39   37  46 1 #Down
            40   40  47 1 #Down
            41   40  48 1 #Up
            42   42  49 1 #Down
            43   43  50 1
            44   46  51 1
            45   23  30 1
            46   36  42 1
            47   37  40 1
            48   25  52 1
            49    1   2 1
            50   52  53 1
            51    1   3 1
            52   53  54 1
            53    1   4 1 #Down
            54   54  55 1
            55    2   5 1
            56   55  56 1
            57    2   6 1 #Up
            58   56  57 1
            59    2   7 1 #Down
            60   57  58 1


entry: C13179
name: --- - Fleroxacin
formula: C17H18F3N3O3
kcf:
ATOM        26
            1   C8y C    32.4800  -14.5600
            2   C8y C    32.4800  -15.9600
            3   N4y N    33.6700  -16.6600
            4   C8x C    34.9300  -15.9600
            5   C8y C    34.9300  -14.5600
            6   C8y C    33.7400  -13.8600
            7   C8y C    30.1000  -14.5600
            8   C8y C    30.1000  -15.9600
            9   C8y C    31.2900  -16.6600
            10  C8x C    31.2900  -13.8600
            11  N1y N    28.8400  -16.6600
            12  C1x C    27.6500  -15.9600
            13  C1x C    26.4600  -16.6600
            14  N1y N    26.4600  -18.0600
            15  C1x C    27.6500  -18.7600
            16  C1x C    28.8400  -18.0600
            17  O5x O    33.7400  -12.4600
            18  C6a C    36.1200  -13.8600
            19  O6a O    37.3800  -14.5600
            20  O6a O    36.1200  -12.4600
            21  X   F    28.8400  -13.8600
            22  X   F    31.2900  -18.0600
            23  C1a C    25.2000  -18.7600
            24  C1b C    33.6700  -18.0600
            25  C1b C    34.8600  -18.7600
            26  X   F    36.1200  -18.0600
BOND        28
            1     1   2 2
            2     2   3 1
            3    11  12 1
            4    12  13 1
            5    13  14 1
            6    14  15 1
            7    15  16 1
            8    16  11 1
            9     8  11 1
            10    3   4 1
            11    6  17 2
            12    7   8 1
            13    5  18 1
            14    8   9 2
            15   18  19 1
            16    9   2 1
            17   18  20 2
            18    1  10 1
            19    7  21 1
            20   10   7 2
            21    9  22 1
            22    4   5 2
            23   14  23 1
            24    5   6 1
            25    3  24 1
            26    6   1 1
            27   24  25 1
            28   25  26 1


entry: C13182
name: --- - Benexate hydrochloride
formula: C23H27N3O4. HCl
kcf:
ATOM        31
            1   C8y C    24.2607  -14.5330
            2   C8y C    24.2678  -15.9316
            3   C8x C    23.0589  -16.6336
            4   C8x C    21.8431  -15.9439
            5   C8x C    21.8360  -14.5452
            6   C8x C    23.0450  -13.8361
            7   C8x C    31.5074  -14.5470
            8   C8x C    31.5074  -15.9458
            9   C8x C    30.2923  -16.6417
            10  C8x C    29.0841  -15.9458
            11  C8y C    29.0841  -14.5470
            12  C8x C    30.2923  -13.8441
            13  C1b C    27.8876  -13.8441
            14  O7a O    26.6786  -14.5399
            15  C7a C    25.4697  -13.8371
            16  O7a O    25.4767  -12.4384
            17  O7a O    25.4603  -16.5740
            18  C7a C    25.4916  -18.0192
            19  O7a O    26.7079  -18.7152
            20  C1y C    24.2833  -18.7291
            21  C1x C    24.2973  -20.1200
            22  C1x C    23.0890  -20.8229
            23  C1y C    21.8727  -20.1339
            24  C1x C    21.8648  -18.7351
            25  C1x C    23.0731  -18.0254
            26  C1b C    20.6644  -20.8367
            27  N1b N    19.4552  -20.1476
            28  C2c C    18.2470  -20.8504
            29  N1a N    17.0307  -20.1614
            30  N2a N    18.2549  -22.2492
            31  X   Cl   29.2231  -20.4652
BOND        32
            1    14  15 1
            2    15   1 1
            3    15  16 2
            4     1   2 2
            5     2  17 1
            6     2   3 1
            7    17  18 1
            8     3   4 2
            9    18  19 2
            10    4   5 1
            11   18  20 1
            12    7   8 2
            13    8   9 1
            14    9  10 2
            15   10  11 1
            16   11  12 2
            17   20  21 1
            18   21  22 1
            19   22  23 1
            20   23  24 1
            21   24  25 1
            22   25  20 1
            23   12   7 1
            24   23  26 1 #Down
            25    5   6 2
            26   26  27 1
            27   11  13 1
            28   27  28 1
            29    6   1 1
            30   28  29 1
            31   13  14 1
            32   28  30 2


entry: C13183
name: --- - Betadex
formula: C42H70O35
kcf:
ATOM        77
            1   C1y C    33.4984  -20.3127
            2   C1y C    32.1126  -20.3127
            3   O2x O    31.4309  -21.4932
            4   C1y C    32.1125  -22.7438
            5   C1y C    33.4983  -22.7440
            6   C1y C    34.1799  -21.4933
            7   C1y C    21.3187  -20.3130
            8   C1y C    20.6279  -21.5074
            9   C1y C    21.3089  -22.6885
            10  C1y C    22.6722  -22.6894
            11  C1y C    23.3628  -21.4949
            12  O2x O    22.6819  -20.3139
            13  C1y C    32.1326  -15.5743
            14  C1y C    31.4511  -16.7550
            15  O2x O    32.1326  -17.9357
            16  C1y C    33.4960  -17.9357
            17  C1y C    34.1776  -16.7550
            18  C1y C    33.4960  -15.5743
            19  C1y C    22.6834  -15.5743
            20  C1y C    21.3201  -15.5743
            21  C1y C    20.6384  -16.7550
            22  C1y C    21.3201  -17.9357
            23  C1y C    22.6834  -17.9357
            24  O2x O    23.3651  -16.7550
            25  C1y C    23.8641  -12.1662
            26  C1y C    23.8641  -13.5295
            27  C1y C    25.0447  -14.2112
            28  O2x O    26.2255  -13.5295
            29  C1y C    26.2255  -12.1662
            30  C1y C    25.0447  -11.4845
            31  C1b C    27.4061  -14.2112
            32  C1y C    28.5867  -13.5295
            33  C1y C    28.5867  -12.1662
            34  O2x O    27.4061  -11.4845
            35  O2x O    29.7674  -14.2112
            36  C1y C    30.9481  -13.5295
            37  C1y C    30.9481  -12.1662
            38  C1y C    29.7674  -11.4845
            39  O1a O    22.6835  -11.4845
            40  O1a O    29.7674  -10.1216
            41  O1a O    25.0447  -10.1215
            42  O2x O    22.6835  -14.2112
            43  O1a O    32.1326  -11.4823
            44  O2x O    32.1326  -14.2134
            45  O1a O    27.4061  -15.5744
            46  O1a O    35.5202  -16.7546
            47  O2x O    34.1832  -19.1254
            48  O1a O    20.6442  -14.4034
            49  O2x O    20.6332  -19.1248
            50  O1a O    19.2972  -16.7546
            51  C1b C    23.3811  -19.1443
            52  C1b C    25.0447  -15.9884
            53  C1b C    30.0674  -16.7553
            54  O1a O    34.1722  -14.4028
            55  O1a O    26.2090  -16.6607
            56  O1a O    29.3955  -17.9196
            57  O1a O    24.7501  -19.1446
            58  O1a O    19.2970  -21.5065
            59  O2x O    23.3501  -23.8649
            60  O2x O    31.4352  -23.8471
            61  O1a O    34.1695  -23.8371
            62  C1b C    24.7503  -21.4956
            63  O1a O    20.6459  -23.8359
            64  C1b C    31.4451  -19.1571
            65  O1a O    35.5204  -21.4935
            66  O1a O    30.0675  -19.1572
            67  O1a O    25.4286  -20.3223
            68  C1y C    26.6902  -23.8649
            69  O2x O    27.3750  -25.0507
            70  C1y C    28.7384  -25.0505
            71  C1y C    29.4198  -23.8698
            72  C1y C    28.7350  -22.6840
            73  C1y C    27.3716  -22.6841
            74  O1a O    29.4172  -21.5019
            75  C1b C    29.4276  -26.2449
            76  O1a O    26.6736  -21.4747
            77  O1a O    30.8166  -26.2444
BOND        84
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12    7  12 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   13  18 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   19  24 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   25  30 1
            31   32  31 1 #Down
            32   32  33 1
            33   33  34 1 #Up
            34   29  34 1 #Up
            35   32  35 1
            36   35  36 1
            37   36  37 1
            38   37  38 1
            39   33  38 1
            40   25  39 1 #Down
            41   38  40 1 #Down
            42   30  41 1 #Up
            43   26  42 1 #Up
            44   37  43 1 #Up
            45   36  44 1 #Up
            46   31  45 1
            47   19  42 1 #Up
            48   13  44 1 #Up
            49   17  46 1 #Up
            50   16  47 1 #Up
            51   20  48 1 #Up
            52   22  49 1 #Up
            53   21  50 1 #Down
            54   23  51 1 #Down
            55   27  52 1 #Down
            56   14  53 1 #Down
            57   18  54 1 #Down
            58   52  55 1
            59   53  56 1
            60   51  57 1
            61    7  49 1 #Up
            62    1  47 1 #Up
            63    8  58 1 #Up
            64   10  59 1 #Up
            65    4  60 1 #Up
            66    5  61 1 #Up
            67   11  62 1 #Down
            68    9  63 1 #Down
            69    2  64 1 #Down
            70    6  65 1 #Down
            71   64  66 1
            72   62  67 1
            73   68  69 1
            74   69  70 1
            75   70  71 1
            76   71  72 1
            77   72  73 1
            78   68  73 1
            79   71  60 1 #Down
            80   68  59 1 #Down
            81   72  74 1 #Up
            82   70  75 1 #Up
            83   73  76 1 #Down
            84   75  77 1


entry: C13189
name: --- - Calcium bromide
formula: CaBr2
kcf:
ATOM        3
            1   X   Br   22.7907  -15.1272
            2   Z   Ca   24.4002  -15.1461
            3   X   Br   26.2906  -15.1525
BOND        2
            1     1   2 1
            2     2   3 1


entry: C13192
name: --- - Potassium sulfate
formula: SO4. 2K
kcf:
ATOM        7
            1   S4a S    23.0335  -18.2692
            2   O3c O    23.0031  -16.8694
            3   O3c O    23.0031  -19.6690
            4   O0  O    24.4801  -18.2692 #-
            5   O0  O    21.6804  -18.2692 #-
            6   Z   K    19.5524  -18.2665 #+
            7   Z   K    26.5310  -18.3503 #+
BOND        4
            1     1   3 2
            2     1   4 1
            3     1   5 1
            4     1   2 2


entry: C13194
name: --- - Calcium sulfate - Gypsum
formula: SO4. Ca
kcf:
ATOM        6
            1   S4a S    17.4246  -14.4942
            2   O3c O    17.4175  -13.0942
            3   O3c O    17.4175  -15.8941
            4   O0  O    18.8246  -14.4942 #-
            5   O0  O    16.0246  -14.4942 #-
            6   Z   Ca   21.2710  -14.3881 #2+
BOND        4
            1     1   3 2
            2     1   4 1
            3     1   5 1
            4     1   2 2


entry: C13197
name: --- - Potassium dibasic phosphate
formula: HPO4. 2K
kcf:
ATOM        7
            1   P1b P    21.9148  -18.2622
            2   O3b O    21.8844  -16.8624
            3   O0  O    21.8844  -19.6620 #-
            4   O0  O    23.3614  -18.2622 #-
            5   O1c O    20.5617  -18.2622
            6   Z   K    25.4457  -18.3428 #+
            7   Z   K    23.7655  -19.7652 #+
BOND        4
            1     1   3 1
            2     1   4 1
            3     1   5 1
            4     1   2 2


entry: C13198
name: --- - Potassium bromide
formula: Br. K
kcf:
ATOM        2
            1   X   Br   24.2150  -16.1275 #-
            2   Z   K    22.6017  -16.1600 #+
BOND        0


entry: C13199
name: --- - Sodium sulfate
formula: SO4. 2Na
kcf:
ATOM        7
            1   S4a S    27.1859  -18.1449
            2   O3c O    27.1788  -16.7449
            3   O3c O    27.1788  -19.5449
            4   O0  O    28.5859  -18.1449 #-
            5   O0  O    25.7859  -18.1449 #-
            6   Z   Na   23.4399  -18.1357 #+
            7   Z   Na   30.6499  -18.2283 #+
BOND        4
            1     1   3 2
            2     1   4 1
            3     1   5 1
            4     1   2 2


entry: C13206
name: --- - Cefmenoxime hydrochloride
formula: (C16H17N9O5S3)2. HCl
kcf:
ATOM        67
            1   X   Cl   38.0216  -16.2430
            2   C1y C    26.9567  -15.3326
            3   N1y N    26.9567  -16.7333
            4   C2y C    28.1472  -17.4336
            5   C2y C    29.3377  -16.7333
            6   C1x C    29.3377  -15.3326
            7   S2x S    28.1472  -14.6323
            8   C1y C    25.5560  -15.3326
            9   C5x C    25.5560  -16.7333
            10  N1b N    24.2955  -14.6323
            11  C5a C    23.1049  -15.3326
            12  O5a O    23.1049  -16.7333
            13  O5x O    24.2955  -17.4336
            14  C2c C    21.9144  -14.6323
            15  C1b C    30.5983  -17.4336
            16  C8y C    20.6538  -15.3326
            17  S2a S    31.7888  -16.7333
            18  C8y C    32.9794  -17.4336
            19  C8x C    19.6034  -14.4923
            20  S2x S    18.4128  -15.2626
            21  C8y C    18.8330  -16.6632
            22  N5x N    20.2336  -16.6632
            23  N2b N    21.9144  -13.2317
            24  O2a O    20.7239  -12.5314
            25  C1a C    19.5333  -13.1617
            26  N5x N    33.3996  -18.7642
            27  N5x N    34.8002  -18.7642
            28  N5x N    35.2904  -17.4336
            29  N4y N    34.0999  -16.5932
            30  C6a C    28.1472  -18.8342
            31  O6a O    29.3377  -19.5345
            32  O6a O    26.8866  -19.5345
            33  C1a C    34.0999  -15.2626
            34  N1a N    17.9926  -17.7837
            35  C1y C    26.9567  -15.3326
            36  N1y N    26.9567  -16.7333
            37  C2y C    28.1472  -17.4336
            38  C2y C    29.3377  -16.7333
            39  C1x C    29.3377  -15.3326
            40  S2x S    28.1472  -14.6323
            41  C1b C    30.5983  -17.4336
            42  S2a S    31.7888  -16.7333
            43  C8y C    32.9794  -17.4336
            44  N5x N    33.3996  -18.7642
            45  N5x N    34.8002  -18.7642
            46  N5x N    35.2904  -17.4336
            47  N4y N    34.0999  -16.5932
            48  C1a C    34.0999  -15.2626
            49  C6a C    28.1472  -18.8342
            50  O6a O    29.3377  -19.5345
            51  O6a O    26.8866  -19.5345
            52  C5x C    25.5560  -16.7333
            53  C1y C    25.5560  -15.3326
            54  N1b N    24.2955  -14.6323
            55  C5a C    23.1049  -15.3326
            56  O5a O    23.1049  -16.7333
            57  C2c C    21.9144  -14.6323
            58  C8y C    20.6538  -15.3326
            59  C8x C    19.6034  -14.4923
            60  S2x S    18.4128  -15.2626
            61  C8y C    18.8330  -16.6632
            62  N5x N    20.2336  -16.6632
            63  N1a N    17.9926  -17.7837
            64  N2b N    21.9144  -13.2317
            65  O2a O    20.7239  -12.5314
            66  C1a C    19.5333  -13.1617
            67  O5x O    24.2955  -17.4336
BOND        72
            1     2   3 1
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 1
            6     2   7 1
            7     2   8 1
            8     8   9 1
            9     3   9 1
            10    8  10 1 #Up
            11   10  11 1
            12   11  12 2
            13    9  13 2
            14   11  14 1
            15    5  15 1
            16   14  16 1
            17   15  17 1
            18   17  18 1
            19   16  19 2
            20   19  20 1
            21   20  21 1
            22   21  22 2
            23   16  22 1
            24   14  23 2
            25   23  24 1
            26   24  25 1
            27   18  26 2
            28   26  27 1
            29   27  28 2
            30   28  29 1
            31   18  29 1
            32    4  30 1
            33   30  31 1
            34   30  32 2
            35   29  33 1
            36   21  34 1
            37   35  36 1
            38   36  37 1
            39   37  38 2
            40   38  39 1
            41   39  40 1
            42   35  40 1
            43   35  53 1
            44   53  52 1
            45   36  52 1
            46   53  54 1 #Up
            47   54  55 1
            48   55  56 2
            49   52  67 2
            50   55  57 1
            51   38  41 1
            52   57  58 1
            53   41  42 1
            54   42  43 1
            55   58  59 2
            56   59  60 1
            57   60  61 1
            58   61  62 2
            59   58  62 1
            60   57  64 2
            61   64  65 1
            62   65  66 1
            63   43  44 2
            64   44  45 1
            65   45  46 2
            66   46  47 1
            67   43  47 1
            68   37  49 1
            69   49  50 1
            70   49  51 2
            71   47  48 1
            72   61  63 1


entry: C13235
name: --- - Procaterol hydrochloride - Lontermin
formula: C16H22N2O3. HCl
kcf:
ATOM        22
            1   X   Cl   39.6336  -18.2902
            2   C8y C    29.8897  -14.4198
            3   C8y C    29.8897  -15.8198
            4   C8y C    31.1020  -16.5197
            5   C8y C    32.3144  -15.8198
            6   C8x C    32.3144  -14.4198
            7   C8x C    31.1020  -13.7199
            8   N4x N    28.6773  -16.5197
            9   C8y C    28.6773  -17.9197
            10  C8x C    29.8897  -18.6196
            11  C8x C    31.1020  -17.9197
            12  C1c C    33.5519  -16.5197
            13  C1c C    34.7643  -15.8198
            14  N1b N    35.9766  -16.5197
            15  C1c C    37.1890  -15.8198
            16  C1a C    38.4014  -16.5197
            17  O1a O    33.5581  -17.9194
            18  C1b C    34.7643  -14.4200
            19  C1a C    37.1890  -14.4199
            20  C1a C    33.5520  -13.7201
            21  O1a O    28.6773  -13.7199
            22  O5x O    27.4819  -18.6100
BOND        22
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     3   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 2
            11    4  11 1
            12    5  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   12  17 1
            18   13  18 1
            19   15  19 1
            20   18  20 1
            21    2  21 1
            22    9  22 2


entry: C13240
name: --- - Ether - Anesthetic ether - Diethyl ether
formula: C4H10O
kcf:
ATOM        5
            1   C1a C    19.3362  -16.6839
            2   C1b C    20.5493  -17.3862
            3   O2a O    21.7625  -16.6910
            4   C1b C    22.9756  -17.3934
            5   C1a C    24.1887  -16.6980
BOND        4
            1     2   3 1
            2     1   2 1
            3     3   4 1
            4     4   5 1


entry: C13254
name: --- - Mebhydrolin napadisilate - Diazoline
formula: (C19H20N2)2. C10H8O6S2
kcf:
ATOM        60
            1   C8x C    -4.2458    0.8917
            2   C8x C    -4.2458    0.0667
            3   C8x C    -3.5296   -0.3458
            4   C8x C    -3.5296    1.3042
            5   C8y C    -2.8176    0.8917
            6   C8y C    -2.8211    0.0647
            7   N4y N    -2.0356   -0.1942
            8   C8y C    -2.0301    1.1439
            9   C8y C    -1.5510    0.4727
            10  C1x C    -0.7303    0.5520
            11  C1x C    -0.3885    1.3024
            12  N1y N    -0.8675    1.9736
            13  C1x C    -1.6883    1.8944
            14  C1b C    -1.7823   -0.9794
            15  C8y C    -0.9757   -1.1526
            16  C8x C    -0.7269   -1.9362
            17  C8x C     0.0797   -2.1094
            18  C8x C     0.6330   -1.4975
            19  C8x C     0.3797   -0.7123
            20  C8x C    -0.4269   -0.5391
            21  C1a C    -0.5256    2.7244
            22  C8y C     5.0786   -0.1754
            23  C8y C     4.3634    0.2350
            24  C8x C     5.7870    0.2461
            25  C8y C     5.0862   -1.0033
            26  C8y C     4.3599    1.0671
            27  C8x C     3.6516   -0.1789
            28  C8x C     5.7870    1.0706
            29  C8x C     4.3745   -1.4138
            30  S4a S     5.7904   -1.4138
            31  C8x C     5.0717    1.4845
            32  S4a S     3.6405    1.4810
            33  C8x C     3.6551   -1.0033
            34  O1d O     6.5098   -1.8277
            35  O3c O     5.3764   -2.1255
            36  O3c O     6.2085   -0.6944
            37  O1d O     2.9219    1.8949
            38  O3c O     4.0475    2.1997
            39  O3c O     3.2208    0.7708
            40  C8x C    -4.2458    0.8917
            41  C8x C    -4.2458    0.0667
            42  C8x C    -3.5296   -0.3458
            43  C8x C    -3.5296    1.3042
            44  C8y C    -2.8176    0.8917
            45  C8y C    -2.8211    0.0647
            46  N4y N    -2.0356   -0.1942
            47  C8y C    -2.0301    1.1439
            48  C8y C    -1.5510    0.4727
            49  C1x C    -0.7303    0.5520
            50  C1x C    -0.3885    1.3024
            51  N1y N    -0.8675    1.9736
            52  C1x C    -1.6883    1.8944
            53  C1b C    -1.7823   -0.9794
            54  C8y C    -0.9757   -1.1526
            55  C8x C    -0.7269   -1.9362
            56  C8x C     0.0797   -2.1094
            57  C8x C     0.6330   -1.4975
            58  C8x C     0.3797   -0.7123
            59  C8x C    -0.4269   -0.5391
            60  C1a C    -0.5256    2.7244
BOND        67
            1    14  15 1
            2     5   6 1
            3     6   7 1
            4    22  23 2
            5    22  24 1
            6    22  25 1
            7    23  26 1
            8    23  27 1
            9    24  28 2
            10   25  29 2
            11   25  30 1
            12   26  31 2
            13   26  32 1
            14   27  33 2
            15   30  34 1
            16   30  35 2
            17   30  36 2
            18   32  37 1
            19   32  38 2
            20   28  31 1
            21   29  33 1
            22    7   9 1
            23   32  39 2
            24    8   5 1
            25   15  16 2
            26   16  17 1
            27   17  18 2
            28   18  19 1
            29   19  20 2
            30   20  15 1
            31    3   6 2
            32   12  21 1
            33    5   4 2
            34    4   1 1
            35    1   2 2
            36    2   3 1
            37   44  45 1
            38   45  46 1
            39   46  48 1
            40   47  44 1
            41   42  45 2
            42   44  43 2
            43   43  40 1
            44   40  41 2
            45   41  42 1
            46   47  48 2
            47   48  49 1
            48   49  50 1
            49   50  51 1
            50   51  52 1
            51   52  47 1
            52    8   9 2
            53   46  53 1
            54    9  10 1
            55   53  54 1
            56   10  11 1
            57   11  12 1
            58   12  13 1
            59   13   8 1
            60   54  55 2
            61   55  56 1
            62   56  57 2
            63   57  58 1
            64   58  59 2
            65   59  54 1
            66    7  14 1
            67   51  60 1


entry: C13269
name: --- - Aspoxicillin
formula: C21H27N5O7S
kcf:
ATOM        34
            1   C1y C     2.2583  -44.4375
            2   C5x C     2.2583  -45.2625
            3   C1y C     3.0833  -44.4375
            4   N1y N     3.0808  -45.2641
            5   C1y C     3.8663  -45.5220
            6   C1z C     4.3541  -44.8546
            7   S2x S     3.8702  -44.1844
            8   N1b N     1.6749  -43.8541
            9   O5x O     1.6743  -45.8452
            10  C1a C     5.0625  -44.4375
            11  C1a C     5.0625  -45.2667
            12  C6a C     4.1189  -46.3073
            13  O6a O     3.5650  -46.9188
            14  O6a O     4.9253  -46.4813
            15  C5a C     0.8780  -44.0676
            16  C1c C     0.2946  -43.4842
            17  O5a O     0.6645  -44.8645
            18  C8y C     0.5081  -42.6873
            19  N1b N    -0.5023  -43.6978
            20  C8x C     1.3019  -42.4792
            21  C8x C     1.5154  -41.6823
            22  C8y C     0.9320  -41.0990
            23  C8x C     0.1351  -41.3125
            24  C8x C    -0.0784  -42.1094
            25  O1a O     1.1455  -40.3021
            26  C5a C    -1.0857  -43.1145
            27  C1c C    -1.8826  -43.3281
            28  O5a O    -0.8722  -42.3176
            29  C1b C    -2.4660  -42.7448
            30  N1a N    -2.0960  -44.1250
            31  C5a C    -3.2628  -42.9584
            32  N1b N    -3.8462  -42.3751
            33  O5a O    -3.4763  -43.7553
            34  C1a C    -4.6431  -42.5887
BOND        36
            1    16  18 1 #Down
            2     7   3 1
            3    16  19 1
            4     2   9 2
            5     6  10 1
            6     6  11 1
            7     1   8 1 #Up
            8     5  12 1 #Down
            9     1   2 1
            10   18  20 2
            11   20  21 1
            12   21  22 2
            13   22  23 1
            14   23  24 2
            15   24  18 1
            16   12  13 2
            17   12  14 1
            18   22  25 1
            19    2   4 1
            20   19  26 1
            21    3   1 1
            22   26  27 1
            23    3   4 1
            24   26  28 2
            25    4   5 1
            26   27  29 1
            27    5   6 1
            28   27  30 1 #Down
            29    8  15 1
            30   29  31 1
            31   15  16 1
            32   31  32 1
            33   15  17 2
            34   31  33 2
            35    6   7 1
            36   32  34 1


entry: C13280
name: --- - Nicorandil
formula: C8H9N3O4
kcf:
ATOM        15
            1   C8x C    19.6303  -15.6381
            2   C8x C    19.6303  -17.0409
            3   C8x C    20.8481  -17.7423
            4   C8y C    22.0587  -17.0409
            5   C8x C    22.0587  -15.6381
            6   N5x N    20.8481  -14.9368
            7   C5a C    23.2647  -17.7351
            8   N1b N    24.4762  -17.0338
            9   C1b C    25.6877  -17.7282
            10  C1b C    26.8992  -17.0268
            11  O2a O    28.1106  -17.7210
            12  N2b N    29.3221  -17.0196 #+
            13  O0  O    30.5336  -17.7139 #-
            14  O5a O    23.2664  -19.1379
            15  O3a O    29.3190  -15.6169
BOND        15
            1     1   2 2
            2     7   8 1
            3     2   3 1
            4     8   9 1
            5     3   4 2
            6     9  10 1
            7     4   5 1
            8    10  11 1
            9     5   6 2
            10   11  12 1
            11    6   1 1
            12   12  13 1
            13    7  14 2
            14    4   7 1
            15   12  15 2


entry: C13289
name: --- - Cefotiam hydrochloride
formula: C18H23N9O4S3. 2HCl
kcf:
ATOM        36
            1   C1y C    25.2522  -14.5680
            2   N1y N    25.2522  -15.9568
            3   C2y C    26.4552  -16.6511
            4   C2y C    27.6580  -15.9568
            5   C1x C    27.6580  -14.5680
            6   S2x S    26.4552  -13.8734
            7   C1y C    23.8632  -14.5680
            8   C5x C    23.8632  -15.9568
            9   N1b N    22.6605  -13.8734
            10  C5a C    21.4574  -14.5680
            11  O5a O    21.4574  -15.9568
            12  O5x O    22.6605  -16.6511
            13  C1b C    20.2546  -13.8734
            14  C1b C    28.8793  -16.6623
            15  C6a C    26.4552  -18.0399
            16  O6a O    25.2355  -18.7443
            17  O6a O    27.6411  -18.7249
            18  C8y C    19.0324  -14.5795
            19  S2a S    30.0871  -15.9652
            20  C8y C    31.2897  -16.6598
            21  N5x N    31.6934  -18.0562
            22  N5x N    33.0829  -18.0863
            23  N5x N    33.5409  -16.7043
            24  N4y N    32.4343  -15.8632
            25  C8x C    17.8864  -13.7725
            26  S2x S    16.7602  -14.6133
            27  C8y C    17.2117  -15.9442
            28  N5x N    18.6170  -15.9259
            29  C1b C    32.3950  -14.4352
            30  C1b C    33.5998  -13.6945
            31  N1c N    34.8177  -14.3533
            32  C1a C    35.9800  -13.6383
            33  C1a C    34.7872  -15.7582
            34  N1a N    16.3652  -17.0801
            35  X   Cl   36.4631  -17.8527
            36  X   Cl   36.4631  -17.8527
BOND        37
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   14  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   20  24 1
            27   18  25 2
            28   25  26 1
            29   26  27 1
            30   27  28 2
            31   18  28 1
            32   24  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1
            36   31  33 1
            37   27  34 1


entry: C13297
name: --- - Geranylgeranylacetone - Teprenone
formula: C23H38O
kcf:
ATOM        24
            1   C1a C    21.0732  -18.9835
            2   C2c C    22.7628  -18.3398
            3   C2b C    23.8745  -18.9769
            4   C1b C    24.9863  -18.3333
            5   C1b C    26.0981  -18.9705
            6   C5a C    27.6593  -18.3269
            7   C1a C    28.7710  -18.9640
            8   C1a C    22.7600  -17.0525
            9   O5a O    27.6565  -17.0396
            10  C2c C    22.7628  -18.3398
            11  C2b C    23.8745  -18.9769
            12  C1b C    24.9863  -18.3333
            13  C1b C    26.0981  -18.9705
            14  C1a C    22.7600  -17.0525
            15  C2c C    22.7628  -18.3398
            16  C2b C    23.8745  -18.9769
            17  C1b C    24.9863  -18.3333
            18  C1b C    26.0981  -18.9705
            19  C1a C    22.7600  -17.0525
            20  C2c C    22.7628  -18.3398
            21  C2b C    23.8745  -18.9769
            22  C1b C    24.9863  -18.3333
            23  C1b C    26.0981  -18.9705
            24  C1a C    22.7600  -17.0525
BOND        23
            1     6   7 1
            2     6   9 2
            3     1   2 1
            4     3   4 1
            5     4   5 1
            6     2   8 1
            7     2   3 2
            8     5  10 1
            9    11  12 1
            10   12  13 1
            11   10  14 1
            12   10  11 2
            13   13  15 1
            14   16  17 1
            15   17  18 1
            16   15  19 1
            17   15  16 2
            18   18  20 1
            19   21  22 1
            20   22  23 1
            21   20  24 1
            22   20  21 2
            23   23   6 1


entry: C13299
name: --- - Fungichromin - Pentamycin
formula: C35H58O12
kcf:
ATOM        47
            1   O7x O    17.5996  -12.4622
            2   C1y C    17.5996  -13.8662
            3   C1y C    18.8185  -14.5683
            4   C2x C    21.2371  -14.5734
            5   C2x C    22.4494  -13.8729
            6   C2x C    23.6559  -14.5841
            7   C2x C    24.8675  -13.8945
            8   C2x C    26.0697  -14.6119
            9   C2x C    27.2859  -13.9222
            10  C2x C    28.4788  -14.6416
            11  C2x C    29.6974  -13.9651
            12  C2y C    30.8870  -14.6838
            13  C1y C    32.1508  -14.0128
            14  C1y C    32.1318  -12.6232
            15  C7x C    18.8185  -11.7601
            16  O7x O    20.0272  -12.4673
            17  C1y C    20.0434   -9.6665
            18  C1y C    18.8265  -10.3597
            19  C1y C    22.4589   -9.6745
            20  C1x C    21.2454  -10.3737
            21  C1y C    24.9184   -9.6788
            22  C1x C    23.6886  -10.3672
            23  C1y C    27.3633   -9.7382
            24  C1x C    26.1393  -10.4119
            25  O1a O    29.7147  -12.5774
            26  C1y C    30.9296  -11.9112
            27  C1x C    30.9602  -10.5261
            28  C1y C    29.7760   -9.8071
            29  C1x C    28.5612  -10.4732
            30  O1a O    29.8070   -8.4033
            31  O1a O    27.3965   -8.3344
            32  O1a O    24.9398   -8.2748
            33  O1a O    22.4521   -8.2704
            34  O1a O    20.0531   -8.2624
            35  C1c C    17.6146   -9.6507
            36  C1b C    16.4011  -10.3490
            37  C1b C    15.1885   -9.6469
            38  C1b C    13.9758  -10.3490
            39  C1b C    12.7632   -9.6469
            40  C1a C    11.5507  -10.3490
            41  C1a C    16.3839  -14.5688
            42  O1a O    18.8217  -15.9724
            43  C1a C    30.9059  -16.0876
            44  O1a O    33.3060  -14.7386
            45  O1a O    33.3583  -11.9398
            46  C2x C    20.0190  -13.8713
            47  O1a O    17.6197   -8.2466
BOND        47
            1     4   5 1
            2    29  23 1
            3    23  24 1
            4     1   2 1
            5     2   3 1
            6     5   6 2
            7    11  12 2
            8    12  13 1
            9    26  25 1 #Down
            10   26  27 1
            11   27  28 1
            12   28  29 1
            13   13  14 1
            14   28  30 1 #Up
            15   14  26 1
            16   23  31 1 #Up
            17    6   7 1
            18   21  32 1 #Up
            19    3  46 1
            20   19  33 1 #Up
            21   15   1 1
            22   17  34 1 #Up
            23    7   8 2
            24   18  35 1
            25   15  16 2
            26   35  36 1
            27   20  17 1
            28   36  37 1
            29   17  18 1
            30   37  38 1
            31   18  15 1
            32   38  39 1
            33    8   9 1
            34   39  40 1
            35    2  41 1 #Up
            36   22  19 1
            37    3  42 1 #Down
            38   19  20 1
            39   12  43 1
            40   46   4 2
            41   13  44 1 #Down
            42    9  10 2
            43   14  45 1 #Up
            44   24  21 1
            45   21  22 1
            46   10  11 1
            47   35  47 1 #Up


entry: C13309
name: --- - 2-Phytyl-1,4-naphthoquinone - Demethylphylloquinone
formula: C30H44O2
kcf:
ATOM        32
            1   C8y C     3.8344   -6.6441
            2   C8y C     3.8344   -5.8171
            3   C5x C     4.5626   -7.0611
            4   C8x C     3.1164   -7.0645
            5   C5x C     4.5516   -5.3926
            6   C8x C     3.1164   -5.4105
            7   C2y C     5.2833   -6.6475
            8   O5x O     4.5551   -7.8846
            9   C8x C     2.4060   -6.6441
            10  C2x C     5.2799   -5.8095
            11  O5x O     4.5516   -4.5724
            12  C8x C     2.4060   -5.8171
            13  C1b C     5.9971   -7.0611
            14  C2b C     6.7109   -6.6475
            15  C2c C     7.4254   -7.0576
            16  C1b C     8.1392   -6.6441
            17  C1a C     7.4289   -7.8811
            18  C1b C     8.8530   -7.0576
            19  C1b C     9.5668   -6.6441
            20  C1c C    10.2814   -7.0542
            21  C1b C    10.9951   -6.6365
            22  C1a C    10.2848   -7.8736
            23  C1b C    11.7089   -7.0542
            24  C1b C    12.4227   -6.6365
            25  C1c C    13.1331   -7.0466
            26  C1b C    13.8510   -6.6331
            27  C1a C    13.1406   -7.8736
            28  C1b C    14.5648   -7.0466
            29  C1b C    15.2786   -6.6331
            30  C1c C    15.9889   -7.0431
            31  C1a C    16.7069   -6.6331
            32  C1a C    15.9965   -7.8702
BOND        33
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   15  17 1
            17   16  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   21  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   25  27 1
            27   26  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   30  32 1
            32    7  10 2
            33    9  12 1


entry: C13310
name: --- - Faropenem sodium - SUN 5555 - Fropenum sodium
formula: C12H14NO5S. Na
kcf:
ATOM        20
            1   C1y C     6.8546   -6.4433
            2   C5x C     6.8546   -7.8009
            3   N1y N     8.1443   -7.8009
            4   C1y C     8.1443   -6.4433
            5   C2y C     9.4340   -8.2081
            6   C2y C    10.2486   -7.1221
            7   S2x S     9.4340   -6.0360
            8   C6a C     9.8414   -9.4978
            9   O0  O    11.1989   -9.4978 #-
            10  O6a O     9.0946  -10.5839
            11  C1c C     5.6437   -5.7441
            12  C1a C     4.4327   -6.4433
            13  O5x O     5.6437   -8.5000
            14  O1a O     5.6440   -4.3304
            15  C1y C    11.6199   -7.1224
            16  O2x O    12.4509   -8.2667
            17  C1x C    13.7960   -7.8300
            18  C1x C    13.7963   -6.4157
            19  C1x C    12.4514   -5.9785
            20  Z   Na   12.7400   -9.6600 #+
BOND        21
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 2
            7     6   7 1
            8     4   7 1
            9     5   8 1
            10    8   9 1
            11    8  10 2
            12    1  11 1
            13   11  12 1
            14    2  13 2
            15   11  14 1 #Up
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   15  19 1
            21    6  15 1 #Down


entry: C13311
name: --- - Fasoracetam - NS 105
formula: C10H16N2O2
kcf:
ATOM        14
            1   C1x C    19.3252  -17.3878
            2   C1x C    19.3252  -18.7885
            3   C1x C    20.5411  -19.4887
            4   C1x C    21.7498  -18.7885
            5   N1y N    21.7498  -17.3878
            6   C1x C    20.5411  -16.6874
            7   C5a C    22.9541  -16.6946
            8   C1y C    24.1638  -17.3948
            9   N1x N    24.3113  -18.7921
            10  C5x C    25.6783  -19.0845
            11  C1x C    26.3785  -17.7814
            12  C1x C    25.4446  -16.8348
            13  O5x O    26.2465  -20.3646
            14  O5a O    22.9558  -15.2939
BOND        15
            1     5   7 1
            2     8   7 1 #Up
            3     1   2 1
            4     2   3 1
            5     3   4 1
            6     4   5 1
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11   12   8 1
            12    5   6 1
            13   10  13 2
            14    6   1 1
            15    7  14 2


entry: C13326
name: --- - Kad 1229 - Mitiglinide calcium
formula: (C19H24NO3)2. Ca
kcf:
ATOM        47
            1   N1y N    22.1552  -16.1088
            2   C5a C    23.3683  -16.8070
            3   C1b C    24.5813  -16.1017
            4   C1c C    25.7942  -16.7999
            5   C6a C    27.0002  -16.0947
            6   O0  O    28.2132  -16.7929 #-
            7   C1x C    22.0095  -14.7097
            8   C1x C    20.8841  -16.6751
            9   C1y C    19.9439  -15.6381
            10  C1y C    20.6434  -14.4282
            11  C1x C    19.9410  -13.2199
            12  C1x C    18.5460  -13.2214
            13  C1x C    17.8534  -14.4314
            14  C1x C    18.5487  -15.6396
            15  O5a O    23.3713  -18.2104
            16  C1b C    25.7973  -18.2033
            17  O6a O    26.9971  -14.6913
            18  C8y C    27.0081  -18.8988
            19  C8x C    27.0103  -20.2974
            20  C8x C    28.2281  -21.0000
            21  C8x C    29.4429  -20.2921
            22  C8x C    29.4398  -18.8887
            23  C8x C    28.2220  -18.1932
            24  Z   Ca   33.3685  -17.1737 #2+
            25  N1y N    22.1552  -16.1088
            26  C5a C    23.3683  -16.8070
            27  O5a O    23.3713  -18.2104
            28  C1b C    24.5813  -16.1017
            29  C1c C    25.7942  -16.7999
            30  C6a C    27.0002  -16.0947
            31  O0  O    28.2132  -16.7929 #-
            32  O6a O    26.9971  -14.6913
            33  C1b C    25.7973  -18.2033
            34  C8y C    27.0081  -18.8988
            35  C8x C    27.0103  -20.2974
            36  C8x C    28.2281  -21.0000
            37  C8x C    29.4429  -20.2921
            38  C8x C    29.4398  -18.8887
            39  C8x C    28.2220  -18.1932
            40  C1x C    22.0095  -14.7097
            41  C1y C    20.6434  -14.4282
            42  C1y C    19.9439  -15.6381
            43  C1x C    18.5487  -15.6396
            44  C1x C    17.8534  -14.4314
            45  C1x C    18.5460  -13.2214
            46  C1x C    19.9410  -13.2199
            47  C1x C    20.8841  -16.6751
BOND        50
            1     4   5 1
            2     1   2 1
            3     5   6 1
            4     9  10 1
            5    10  11 1
            6    11  12 1
            7    12  13 1
            8    13  14 1
            9    14   9 1
            10    2  15 2
            11    2   3 1
            12    4  16 1 #Up
            13    1   7 1
            14    5  17 2
            15    7  10 1
            16   16  18 1
            17    9   8 1
            18    8   1 1
            19    3   4 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  18 1
            26   29  30 1
            27   25  26 1
            28   30  31 1
            29   42  41 1
            30   41  46 1
            31   46  45 1
            32   45  44 1
            33   44  43 1
            34   43  42 1
            35   26  27 2
            36   26  28 1
            37   29  33 1 #Up
            38   25  40 1
            39   30  32 2
            40   40  41 1
            41   33  34 1
            42   42  47 1
            43   47  25 1
            44   28  29 1
            45   34  35 2
            46   35  36 1
            47   36  37 2
            48   37  38 1
            49   38  39 2
            50   39  34 1


entry: C13342
name: --- - p-Hydroxypropiophenone - Paroxypropione
formula: C9H10O2
kcf:
ATOM        11
            1   C8x C    15.8727  -10.9773
            2   C8x C    15.8727  -12.3775
            3   C8y C    17.0883  -13.0776
            4   C8x C    18.2967  -12.3775
            5   C8x C    18.2967  -10.9773
            6   C8y C    17.0883  -10.2773
            7   C5a C    17.0901   -8.8771
            8   C1b C    18.3036   -8.1785
            9   O5a O    15.8783   -8.1754
            10  C1a C    19.5153   -8.8801
            11  O1a O    17.0901  -14.4778
BOND        11
            1     5   6 2
            2     6   1 1
            3     6   7 1
            4     1   2 2
            5     7   8 1
            6     2   3 1
            7     7   9 2
            8     3   4 2
            9     8  10 1
            10    4   5 1
            11    3  11 1


entry: C13353
name: --- - Astromicin sulfate
formula: C17H35N5O6. 2H2SO4
kcf:
ATOM        38
            1   C1x C    10.0572  -17.0087
            2   C1x C    10.0572  -18.4104
            3   C1y C    11.2748  -19.1077
            4   C1y C    12.4784  -18.4104
            5   O2x O    12.4784  -17.0087
            6   C1y C    11.2748  -16.3045
            7   C1c C    11.2767  -14.9028
            8   N1a N    11.2767  -20.5094
            9   O2a O    14.1838  -19.1069
            10  N1a N    12.4853  -14.2071
            11  C1a C    10.0626  -14.2040
            12  C1y C    15.9580  -18.4086
            13  C1y C    17.1656  -19.1069
            14  C1y C    18.3798  -18.4087
            15  C1y C    18.3788  -17.0070
            16  C1y C    17.1634  -16.3037
            17  C1y C    15.9492  -17.0089
            18  N1a N    14.7319  -16.3089
            19  N1c N    19.5950  -19.1052
            20  O1a O    17.1637  -20.5085
            21  O2a O    19.5930  -16.3018
            22  O1a O    17.1624  -14.9020
            23  C1a C    19.5962  -20.5067
            24  C5a C    20.8094  -18.4069
            25  C1b C    22.0175  -19.1033
            26  O5a O    20.8084  -17.0054
            27  N1a N    23.2319  -18.4052
            28  C1a C    19.5803  -14.8957
            29  S4a S    28.2859  -17.7272
            30  O1d O    29.6804  -17.7272
            31  O1d O    26.8913  -17.7272
            32  O3c O    28.2788  -19.1217
            33  O3c O    28.2788  -16.3326
            34  S4a S    28.2859  -17.7272
            35  O1d O    29.6804  -17.7272
            36  O1d O    26.8913  -17.7272
            37  O3c O    28.2788  -19.1217
            38  O3c O    28.2788  -16.3326
BOND        37
            1    17  18 1 #Up
            2     1   2 1
            3    14  19 1 #Up
            4     4   9 1 #Down
            5    13  20 1 #Up
            6     2   3 1
            7    15  21 1 #Down
            8     7  10 1
            9    16  22 1 #Down
            10    3   4 1
            11   19  23 1
            12    7  11 1
            13   19  24 1
            14    4   5 1
            15   24  25 1
            16   12   9 1 #Down
            17   24  26 2
            18    5   6 1
            19   25  27 1
            20    6   1 1
            21   21  28 1
            22    6   7 1 #Up
            23   12  13 1
            24   13  14 1
            25   14  15 1
            26   15  16 1
            27   16  17 1
            28   17  12 1
            29    3   8 1 #Down
            30   29  30 1
            31   29  31 1
            32   29  32 2
            33   29  33 2
            34   34  35 1
            35   34  36 1
            36   34  37 2
            37   34  38 2


entry: C13355
name: --- - Aniracetam
formula: C12H13NO3
kcf:
ATOM        16
            1   C8x C    25.1059  -18.2017
            2   C8y C    25.1059  -19.5964
            3   C8x C    26.2914  -20.2938
            4   C8x C    27.4770  -19.5964
            5   C8y C    27.4770  -18.2017
            6   C8x C    26.2914  -17.5043
            7   O2a O    23.8506  -20.2938
            8   C1a C    22.6651  -19.5964
            9   C5a C    28.7322  -17.5043
            10  O5a O    28.7322  -16.1095
            11  N1y N    29.9178  -18.2017
            12  C1x C    29.9178  -19.5964
            13  C5x C    31.3125  -17.7832
            14  C1x C    32.1493  -18.8990
            15  C1x C    31.3125  -20.0148
            16  O5x O    31.7485  -16.4584
BOND        17
            1     7   8 1
            2     2   3 1
            3     5   9 1
            4     3   4 2
            5     4   5 1
            6     9  10 2
            7     5   6 2
            8     6   1 1
            9     2   7 1
            10    1   2 2
            11    9  11 1
            12   11  12 1
            13   11  13 1
            14   13  14 1
            15   14  15 1
            16   12  15 1
            17   13  16 2


entry: C13358
name: --- - Hydrocortisone butyrate propionate - Hydrocortisone buteprate - Hydrocortisone probutate
formula: C28H40O7
kcf:
ATOM        35
            1   C1x C    24.1500  -16.5900
            2   C5x C    24.1500  -17.9900
            3   C2x C    25.3400  -18.6900
            4   C2y C    26.5300  -17.9900
            5   C1z C    26.5300  -16.5900
            6   C1x C    25.3400  -15.8900
            7   C1x C    27.7200  -18.6900
            8   C1x C    28.9800  -17.9900
            9   C1y C    28.9800  -16.5900
            10  C1y C    27.7200  -15.8900
            11  C1y C    30.1700  -15.8900
            12  C1z C    30.1700  -14.4900
            13  C1x C    28.9800  -13.7900
            14  C1y C    27.7200  -14.4900
            15  C1x C    31.5000  -16.3100
            16  C1x C    32.2700  -15.1900
            17  C1z C    31.5000  -14.0700
            18  O5x O    22.9600  -18.6900
            19  C1a C    26.5300  -15.1900
            20  O1a O    26.5300  -13.7900
            21  C1a C    30.1700  -13.0900
            22  C5a C    31.5000  -12.3200
            23  C1b C    32.6900  -11.6200
            24  O5a O    30.3100  -11.6200
            25  O7a O    33.8800  -12.3200
            26  O7a O    32.8300  -13.7200
            27  C7a C    34.0200  -14.4200
            28  C1b C    35.2800  -13.7200
            29  O7a O    34.0200  -15.8200
            30  C1b C    36.4700  -14.4200
            31  C1a C    37.6600  -13.7200
            32  C7a C    35.0700  -11.6200
            33  C1b C    36.2600  -12.3200
            34  O7a O    35.0700  -10.2200
            35  C1a C    37.4500  -11.6200
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   14  20 1 #Up
            24   12  21 1 #Up
            25   22  23 1
            26   22  24 2
            27   23  25 1
            28   17  22 1 #Up
            29   17  26 1 #Down
            30   26  27 1
            31   27  28 1
            32   27  29 2
            33   28  30 1
            34   30  31 1
            35   25  32 1
            36   32  33 1
            37   32  34 2
            38   33  35 1


entry: C13376
name: --- - Cefpiramide sodium
formula: C25H23N8O7S2. Na
kcf:
ATOM        43
            1   C1y C    29.1222  -17.0668
            2   N1y N    29.1222  -18.4497
            3   C2y C    30.3199  -19.1409
            4   C2y C    31.5174  -18.4497
            5   C1x C    31.5174  -17.0668
            6   S2x S    30.3199  -16.3754
            7   C1y C    27.7393  -17.0668
            8   C5x C    27.7393  -18.4497
            9   N1b N    26.5420  -16.3754
            10  C5a C    25.3444  -17.0668
            11  O5a O    25.3444  -18.4497
            12  O5x O    26.5420  -19.1409
            13  C1c C    24.1468  -16.3754
            14  C1b C    32.7332  -19.1520
            15  C6a C    30.3199  -20.5236
            16  O6a O    29.1056  -21.2247
            17  O0  O    31.5006  -21.2053 #-
            18  N1b N    22.9300  -17.0784
            19  C5a C    21.7338  -16.3878
            20  S2a S    33.9355  -18.4579
            21  C8y C    35.1328  -19.1495
            22  N5x N    35.6025  -20.5196
            23  N5x N    36.9856  -20.4774
            24  N5x N    37.3732  -19.0785
            25  N4y N    36.2295  -18.2996
            26  C1a C    36.2295  -16.8915
            27  C8y C    20.5039  -17.0976
            28  C8y C    24.1465  -14.9285
            29  C8x C    25.3767  -14.2179
            30  C8x C    25.3764  -12.8024
            31  C8y C    24.1505  -12.0950
            32  C8x C    22.9202  -12.8057
            33  C8x C    22.9205  -14.2211
            34  O1a O    24.1502  -10.6822
            35  O5a O    21.7342  -14.9994
            36  C8y C    19.2660  -16.3822
            37  C8x C    18.0399  -17.0894
            38  C8y C    18.0393  -18.5049
            39  N5x N    19.2772  -19.2203
            40  C8x C    20.5034  -18.5130
            41  O1a O    19.2666  -14.9993
            42  C1a C    16.8197  -19.2086
            43  Z   Na   32.8999  -21.2100 #+
BOND        46
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 1
            21   14  20 1
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   21  25 1
            28   25  26 1
            29   19  27 1
            30   13  28 1 #Down
            31   28  29 2
            32   29  30 1
            33   30  31 2
            34   31  32 1
            35   32  33 2
            36   28  33 1
            37   31  34 1
            38   19  35 2
            39   27  36 2
            40   36  37 1
            41   37  38 2
            42   38  39 1
            43   39  40 2
            44   27  40 1
            45   36  41 1
            46   38  42 1


entry: C13377
name: --- - Mercuric chloride - Mercury(II) chloride
formula: HgCl2
kcf:
ATOM        3
            1   Z   Hg   25.6815  -19.0570
            2   X   Cl   27.4315  -19.0570
            3   X   Cl   24.2815  -19.0570
BOND        2
            1     1   2 1
            2     1   3 1


entry: C13378
name: --- - alpha,beta-Dihydroxyethyl-TPP - alpha,beta-Dihydroxyethyl-ThDP - 2-(1,2-Dihydroxyethyl)-TPP
formula: C14H22N4O9P2S
comment: alpha-carbanion <->enamine
kcf:
ATOM        30
            1   N5y N    14.9383  -15.0436 #+
            2   C8y C    15.3176  -14.3092
            3   C8y C    15.5210  -15.6299
            4   C1b C    14.2210  -14.6333
            5   S2x S    16.1314  -14.4436
            6   C1d C    14.9451  -13.5712 #-
            7   C8y C    16.2555  -15.2574
            8   C1a C    15.3865  -16.4471
            9   C8y C    13.5072  -15.0471
            10  C1b C    14.1245  -13.5647
            11  C1b C    16.9900  -15.6367
            12  C8y C    13.5072  -15.8781
            13  C8x C    12.7831  -14.6367
            14  C1b C    17.6831  -15.1885
            15  N5x N    12.7831  -16.3023
            16  N1a N    14.2210  -16.2919
            17  N5x N    12.0727  -15.0471
            18  O2b O    18.4176  -15.5678
            19  C8y C    12.0727  -15.8781
            20  P1b P    19.1107  -15.1195
            21  C1a C    11.3589  -16.2919
            22  O2c O    19.8451  -15.4988
            23  O1c O    19.3624  -15.9057
            24  O3b O    19.0693  -14.2954
            25  P1b P    20.5383  -15.0505
            26  O1c O    21.2693  -15.4264
            27  O1c O    20.7900  -15.8367
            28  O3b O    20.4969  -14.2264
            29  O1a O    13.7177  -12.8469
            30  O1a O    14.9261  -12.7495
BOND        31
            1     1   3 1
            2     1   4 1
            3     2   5 1
            4     2   6 1
            5     3   7 2
            6     3   8 1
            7     4   9 1
            8     6  10 1
            9     7  11 1
            10    9  12 2
            11    9  13 1
            12   11  14 1
            13   12  15 1
            14   12  16 1
            15   13  17 2
            16   14  18 1
            17   15  19 2
            18   18  20 1
            19   19  21 1
            20   20  22 1
            21   20  23 1
            22   20  24 2
            23   22  25 1
            24   25  26 1
            25   25  27 1
            26   25  28 2
            27    5   7 1
            28   17  19 1
            29   10  29 1
            30    1   2 2
            31    6  30 1


entry: C13391
name: --- - Aluminum hydroxide
formula: AlH3O3
kcf:
ATOM        4
            1   O1a O    24.3014  -18.3725
            2   Z   Al   25.5132  -17.6709
            3   O1a O    26.7250  -18.3653
            4   O1a O    25.5101  -16.2678
BOND        3
            1     1   2 1
            2     2   3 1
            3     2   4 1


entry: C13392
name: --- - Azulene
formula: C10H8
kcf:
ATOM        10
            1   C8x C    16.4500  -17.9200
            2   C8y C    17.2900  -16.8000
            3   C8y C    16.9400  -15.4000
            4   C8x C    15.6800  -14.8400
            5   C8x C    15.0500  -17.9200
            6   C8x C    14.4200  -15.4700
            7   C8x C    14.1400  -16.8700
            8   C8x C    18.1300  -14.7000
            9   C8x C    19.1800  -15.5400
            10  C8x C    18.6900  -16.8000
BOND        11
            1     3   4 2
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 2
            8     3   8 1
            9     8   9 2
            10    9  10 1
            11    2  10 2


entry: C13400
name: --- - Bufferin - Aspirin softam
formula: C9H8O4. C2H4NO2. CO3. 2OH. Al. Mg
kcf:
ATOM        26
            1   C8y C     8.1028  -11.7978
            2   C8y C     9.3212  -12.4904
            3   C8x C     6.8947  -12.4904
            4   C6a C     8.1028  -10.4007
            5   C8x C     9.3212  -13.9060
            6   O7a O    10.5292  -11.7918
            7   C8x C     6.8947  -13.9060
            8   O6a O     9.3036   -9.7024
            9   O6a O     6.8888   -9.7081
            10  C8x C     8.1028  -14.6161
            11  C7a C    11.7430  -12.4844
            12  C1a C    12.9440  -11.7861
            13  O7a O    11.7430  -13.8815
            14  C6a C    20.1666  -13.4506
            15  O0  O    18.9703  -14.1824 #-
            16  C1b C    21.3887  -14.1250
            17  O6a O    20.1800  -11.9581
            18  N1a N    22.5850  -13.3932
            19  Z   Al   16.5910  -14.3214 #3+
            20  O0  O    17.1539  -12.0695 #-
            21  O0  O    14.5504  -14.2509 #-
            22  C6a C    20.1578   -8.4054
            23  O6a O    20.1508   -7.0071
            24  O0  O    18.9496   -9.1141 #-
            25  O0  O    21.3733   -9.1019 #-
            26  Z   Mg   16.5910   -8.9802 #2+
BOND        20
            1     4   8 1
            2     4   9 2
            3     5  10 1
            4     6  11 1
            5    11  12 1
            6    11  13 2
            7     7  10 2
            8     1   2 1
            9     1   3 2
            10    1   4 1
            11    2   5 2
            12    2   6 1
            13    3   7 1
            14   14  15 1
            15   14  16 1
            16   14  17 2
            17   16  18 1
            18   22  24 1
            19   22  25 1
            20   22  23 2


entry: C13403
name: --- - Sodium caffeine benzoate
formula: C8H10N4O2. H2O. C7H5O2. Na
kcf:
ATOM        25
            1   C8y C    18.2306  -14.5033
            2   C8y C    18.2306  -15.9298
            3   C8y C    19.4350  -13.7957
            4   N4y N    16.9267  -14.0705
            5   N4y N    19.4350  -16.6140
            6   N5x N    16.9267  -16.3625
            7   N4y N    20.6570  -14.5324
            8   O5x O    19.4350  -12.4159
            9   C8x C    16.1083  -15.2281
            10  C1a C    16.3072  -12.7899
            11  C8y C    20.6570  -15.8772
            12  C1a C    19.4350  -18.0464
            13  C1a C    21.9258  -13.7084
            14  O5x O    21.9082  -16.5321
            15  C8y C    29.7084  -15.0377
            16  C8x C    30.9149  -15.7371
            17  C8x C    28.4902  -15.7371
            18  C6a C    29.7142  -13.7789
            19  C8x C    30.9149  -17.1360
            20  C8x C    28.4902  -17.1360
            21  O6a O    28.4960  -13.0679
            22  O0  O    30.9206  -13.0739 #-
            23  C8x C    29.7084  -17.8412
            24  Z   Na   32.5983  -13.0928 #+
            25  O0  O    24.9900  -15.2600
BOND        24
            1     4   9 1
            2     4  10 1
            3     5  11 1
            4     5  12 1
            5     7  13 1
            6    11  14 2
            7     6   9 2
            8     7  11 1
            9     1   2 2
            10    1   3 1
            11    1   4 1
            12    2   5 1
            13    2   6 1
            14    3   7 1
            15    3   8 2
            16   15  16 2
            17   15  17 1
            18   15  18 1
            19   16  19 1
            20   17  20 2
            21   18  21 2
            22   18  22 1
            23   19  23 2
            24   20  23 1


entry: C13414
name: --- - Sodium 3-ethyl-7-isopropyl-1-azulenesulfonate
formula: C15H17O3S. Na
kcf:
ATOM        20
            1   C8y C    22.5045  -15.7737
            2   C8y C    22.0773  -14.4393
            3   C8x C    23.8272  -16.2594
            4   C8y C    21.3690  -16.5755
            5   C8x C    22.8499  -13.2512
            6   C8y C    20.6784  -14.4334
            7   C8y C    25.0388  -15.5396
            8   C8x C    20.2452  -15.7562
            9   S4a S    21.3573  -17.9685
            10  C8x C    24.2487  -13.1224
            11  C8x C    25.2201  -14.1350
            12  C1c C    26.2093  -16.2946
            13  C1a C    26.1333  -17.6876
            14  C1a C    27.4501  -15.6742
            15  C1b C    19.8589  -13.2979
            16  C1a C    18.4659  -13.4396
            17  O0  O    21.3441  -19.3663 #-
            18  O3c O    22.7514  -17.9659
            19  O3c O    19.9507  -17.9659
            20  Z   Na   23.4101  -19.3591 #+
BOND        20
            1     2   6 1
            2     3   7 2
            3     4   8 1
            4     4   9 1
            5     5  10 1
            6     7  11 1
            7     7  12 1
            8    12  13 1
            9    12  14 1
            10    6   8 2
            11   10  11 2
            12    6  15 1
            13   15  16 1
            14    1   2 1
            15    9  17 1
            16    1   3 1
            17    9  18 2
            18    1   4 2
            19    9  19 2
            20    2   5 2


entry: C13415
name: --- - n-Butyl-2-cyanoacrylate - Butyl 2-cyanoacrylate polymers - Histoacryl
formula: (C8H11NO2)mon
kcf:
ATOM        11
            1   C1b C     2.2875  -13.3458
            2   C1b C     3.0042  -13.7583
            3   C1b C     3.7167  -13.3500
            4   O7a O     4.4334  -13.7625
            5   C7a C     5.1500  -13.3541
            6   C2c C     5.8667  -13.7666
            7   C3b C     6.5834  -13.3583
            8   C1a C     1.5684  -13.7574
            9   O7a O     5.1518  -12.5250
            10  C2a C     5.8649  -14.5958
            11  N3a N     7.3000  -12.9417
BOND        10
            1     5   6 1
            2     1   2 1
            3     6   7 1
            4     3   4 1
            5     1   8 1
            6     5   9 2
            7     4   5 1
            8     6  10 2
            9     2   3 1
            10    7  11 3


entry: C13416
name: --- - Sodium equilin sulfate
formula: C18H19O5S. Na
kcf:
ATOM        25
            1   Z   Na    8.7782   -9.3815 #+
            2   C2y C    17.1189  -11.4745
            3   C1y C    15.9899  -10.7970
            4   C1y C    18.2932  -10.7970
            5   C2x C    17.1189  -12.7842
            6   C8y C    14.8155  -11.4745
            7   C1x C    15.9899   -9.4872
            8   C1z C    18.3141   -9.5195
            9   C1x C    15.9899  -13.4617
            10  C8y C    14.8155  -12.7842
            11  C8x C    13.6412  -10.7970
            12  C1x C    17.1642   -8.8098
            13  C1a C    18.3837   -8.1322
            14  C8x C    13.6863  -13.4617
            15  C8x C    12.5121  -11.4745
            16  C8y C    12.5121  -12.7842
            17  O2a O    11.3377  -13.4617
            18  S4a S    10.2086  -12.7842
            19  O3c O     8.8537  -12.1519
            20  O3c O     9.5311  -14.0941
            21  O0  O    10.8409  -11.5196 #-
            22  C1x C    20.6419  -10.7970
            23  C1x C    20.6419   -9.4421
            24  C5x C    19.4676   -8.7645
            25  O5x O    19.4606   -7.3673
BOND        27
            1     2   3 1
            2     2   4 1
            3     2   5 2
            4     3   6 1
            5     4   8 1
            6     5   9 1
            7     6  10 2
            8     6  11 1
            9     7  12 1
            10    8  13 1 #Up
            11   10  14 1
            12   11  15 2
            13   14  16 2
            14   16  17 1
            15   17  18 1
            16   18  19 2
            17   18  20 2
            18   18  21 1
            19    8  12 1
            20    9  10 1
            21   15  16 1
            22    3   7 1
            23    4  22 1
            24   22  23 1
            25   23  24 1
            26    8  24 1
            27   24  25 2


entry: C13422
formula: C27H40O6
name:
--- 
- Hydrocortisone caproate
- "[2-(11,17-Dihydroxy-10,13-dimethyl-3-oxo- 1,2,6,7,8,9,10,11,12,13,14,15,16,17- tetradecahydrocyclopenta[a]phenanthren-17-yl)-2-oxo-ethyl]hexanoate"

kcf:
ATOM        33
            1   C1z C    13.5009  -11.4085
            2   C1y C    13.4718  -12.7606
            3   C1z C    14.6257  -10.7208
            4   C1x C    12.3061  -10.7384
            5   C1a C    13.1162  -10.1031
            6   C1y C    12.3237  -13.4426
            7   C1x C    15.8205  -12.7373
            8   C1x C    15.8088  -11.3852
            9   C5a C    14.6140   -9.3629
            10  C1y C    11.1230  -11.4261
            11  C1y C    11.1290  -12.7723
            12  C1x C    12.3237  -14.7947
            13  C1b C    15.8497   -8.7102
            14  O5a O    13.3959   -8.6576
            15  O1a O     9.9109  -10.7267
            16  C1z C     9.9808  -13.4484
            17  C1x C    11.1523  -15.4765
            18  O7a O    17.0502   -9.4503
            19  C2y C     9.9925  -14.8064
            20  C1x C     8.8035  -12.7840
            21  C7a C    18.2509   -8.7567
            22  C2x C     8.8151  -15.4941
            23  C1x C     7.6263  -13.4600
            24  C1b C    19.4573   -9.4503
            25  O7a O    18.2392   -7.3464
            26  C5x C     7.6087  -14.8878
            27  C1b C    20.6636   -8.7567
            28  C1b C    21.8583   -9.4503
            29  O5x O     6.4175  -15.6124
            30  C1a C     9.9702  -12.0514
            31  C1b C    23.0676   -8.7562
            32  C1a C    24.2735   -9.4562
            33  O1a O    15.9702  -10.3542
BOND        36
            1     2   6 1
            2     2   7 1
            3     3   8 1
            4     3   9 1 #Up
            5     4  10 1
            6     6  11 1
            7     6  12 1
            8     9  13 1
            9     9  14 2
            10   10  15 1 #Up
            11   11  16 1
            12   12  17 1
            13   13  18 1
            14   16  19 1
            15   16  20 1
            16   18  21 1
            17   19  22 2
            18   20  23 1
            19   21  24 1
            20   21  25 2
            21   22  26 1
            22   24  27 1
            23   27  28 1
            24    7   8 1
            25   10  11 1
            26   17  19 1
            27   23  26 1
            28   26  29 2
            29    1   2 1
            30   16  30 1 #Up
            31    1   3 1
            32   28  31 1
            33    1   4 1
            34   31  32 1
            35    1   5 1 #Up
            36    3  33 1 #Down


entry: C13424
name: --- - Zanapezil fumarate
formula: C25H32N2O. (C4H4O4)x
kcf:
ATOM        36
            1   C8y C     4.6132  -12.3733
            2   C8x C     4.6061  -10.9749
            3   C8x C     3.3915  -10.2817
            4   C8x C     2.1841  -10.9871
            5   C8x C     2.1912  -12.3855
            6   C8x C     3.4056  -13.0785
            7   C1y C     9.4581  -10.9749
            8   C1x C     8.2434  -10.2756
            9   C1x C     7.0304  -10.9781
            10  N1y N     7.0323  -12.3797
            11  C1x C     8.2471  -13.0789
            12  C1x C     9.4599  -12.3765
            13  C1x C    17.9602  -13.1951
            14  N1x N    15.1148  -14.5247
            15  C1x C    18.2160  -14.5583
            16  C1x C    15.9774  -15.6284
            17  C1x C    17.3773  -15.6384
            18  C8y C    15.4391  -13.1680
            19  C8y C    16.7969  -12.5746
            20  C8x C    16.8219  -11.1827
            21  C8x C    15.5585  -10.3843
            22  C8y C    14.2940  -10.9777
            23  C8x C    14.2928  -12.3697
            24  C5a C    13.0812  -10.2756
            25  C1b C    11.8734  -10.9749
            26  C1b C    10.6658  -10.2756
            27  C1b C     5.8209  -13.0724
            28  O5a O    13.0812   -8.8772
            29  O6a O    23.2428  -12.3590
            30  C6a C    24.4550  -11.6612
            31  C2b C    25.6675  -12.3590
            32  C2b C    26.8799  -11.6612
            33  C6a C    28.0922  -12.3590
            34  O6a O    29.3047  -11.6612
            35  O6a O    24.4550  -10.2584
            36  O6a O    28.0922  -13.7618
BOND        38
            1     9  10 1
            2    18  19 2
            3    19  20 1
            4    20  21 2
            5    21  22 1
            6    22  23 2
            7    23  18 1
            8    10  11 1
            9    22  24 1
            10   11  12 1
            11   24  25 1
            12   12   7 1
            13   25  26 1
            14   26   7 1
            15    5   6 2
            16   10  27 1
            17   27   1 1
            18   19  13 1
            19   24  28 2
            20    6   1 1
            21   18  14 1
            22   13  15 1
            23   14  16 1
            24    1   2 2
            25   15  17 1
            26   16  17 1
            27    2   3 1
            28    3   4 2
            29    4   5 1
            30    7   8 1
            31    8   9 1
            32   29  30 1
            33   30  31 1
            34   31  32 2
            35   32  33 1
            36   33  34 1
            37   30  35 2
            38   33  36 2


entry: C13425
name: --- - 3-Hexaprenyl-4-hydroxybenzoate
formula: C37H54O3
kcf:
ATOM        40
            1   C1b C    10.2945   -9.0667
            2   C2b C    11.0090   -8.6542
            3   C2c C    11.7234   -9.0667
            4   C1b C    12.4379   -8.6542
            5   C1a C    11.7234   -9.8917
            6   C1b C    13.1524   -9.0667
            7   C1b C     7.4366   -9.0667
            8   C2b C     8.1511   -8.6542
            9   C2c C     8.8655   -9.0667
            10  C1b C     9.5800   -8.6542
            11  C1a C     8.8655   -9.8917
            12  C1b C     4.5787   -9.0667
            13  C2b C     5.2932   -8.6542
            14  C2c C     6.0077   -9.0667
            15  C1b C     6.7221   -8.6542
            16  C1a C     6.0077   -9.8917
            17  C1b C     1.7208   -9.0667
            18  C2b C     2.4353   -8.6542
            19  C2c C     3.1498   -9.0667
            20  C1b C     3.8642   -8.6542
            21  C1a C     3.1498   -9.8917
            22  C1b C    -1.1333   -9.0667
            23  C2b C    -0.4189   -8.6542
            24  C8y C    -1.8478   -8.6542
            25  C2c C     0.2956   -9.0667
            26  C1b C     1.0101   -8.6542
            27  C1a C     0.2956   -9.8917
            28  C2b C    13.8668   -8.6542
            29  C2c C    14.5813   -9.0667
            30  C1a C    15.2958   -8.6542
            31  C1a C    14.5813   -9.8917
            32  C8x C    -1.8482   -7.8253
            33  C8y C    -2.5585   -9.0633
            34  C8y C    -2.5585   -7.4115
            35  C8x C    -3.2792   -8.6529
            36  O1a O    -2.5620   -9.8874
            37  C8x C    -3.2792   -7.8253
            38  C6a C    -2.5620   -6.5805
            39  O6a O    -3.2827   -6.1736
            40  O6a O    -1.8516   -6.1736
BOND        40
            1    20  12 1
            2    10   1 1
            3     4   6 1
            4    22  23 1
            5     1   2 1
            6    22  24 1
            7    12  13 1
            8    23  25 2
            9     3   4 1
            10   25  26 1
            11   13  14 2
            12   25  27 1
            13   26  17 1
            14    7   8 1
            15    6  28 1
            16   14  15 1
            17   28  29 2
            18   29  30 1
            19   14  16 1
            20   29  31 1
            21   15   7 1
            22    8   9 2
            23    3   5 1
            24   17  18 1
            25    9  10 1
            26   18  19 2
            27    2   3 2
            28   19  20 1
            29    9  11 1
            30   19  21 1
            31   24  32 1
            32   24  33 2
            33   32  34 2
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   38  39 1
            39   38  40 2
            40   35  37 2


entry: C13426
formula: C22H35IO2
name:
--- 
- I-123 BMIPP
- 123I-15-(p-iodophenyl)-3-R,S-methylpentadecanoic acid
- I-123-beta-methyl-p-iodophenyl-methylpentadecanoic acid

kcf:
ATOM        25
            1   C8y C    22.3508   -0.4075
            2   C1b C    21.6370    0.0028
            3   C8x C    23.0645    0.0063
            4   C8x C    22.3542   -1.2351
            5   C1b C    20.9232   -0.4110
            6   C8x C    23.7818   -0.4075
            7   C8x C    23.0680   -1.6420
            8   C8y C    23.7818   -1.2282
            9   X   I    24.7417   -1.8459
            10  C1b C    20.2080    0.0003
            11  C1b C    19.4942   -0.4135
            12  C1b C    18.7783   -0.0006
            13  C1b C    18.0640   -0.4134
            14  C1b C    17.3493   -0.0012
            15  C1b C    16.6333   -0.4125
            16  C1b C    15.9208   -0.0042
            17  C1b C    15.2083   -0.4167
            18  C1b C    14.4958   -0.0083
            19  C1b C    13.7833   -0.4208
            20  C1c C    13.0708   -0.0125
            21  C1a C    13.0682    0.8125
            22  C1b C    12.3577   -0.4273
            23  C6a C    11.6419   -0.0171
            24  O6a O    10.9296   -0.4318
            25  O6a O    11.6391    0.8079
BOND        25
            1     1   4 1
            2    12  13 1
            3     2   5 1
            4    13  14 1
            5     3   6 1
            6    14  15 1
            7     4   7 2
            8    15  16 1
            9     6   8 2
            10   16  17 1
            11    7   8 1
            12   17  18 1
            13    8   9 1
            14   18  19 1
            15   19  20 1
            16    5  10 1
            17   20  21 1
            18    1   2 1
            19   20  22 1
            20   10  11 1
            21   22  23 1
            22    1   3 2
            23   23  24 1
            24   11  12 1
            25   23  25 2


entry: C13427
name: --- - Pyrithione zinc - Zinc pyrithione
formula: (C5H5NOS)2. Zn
kcf:
ATOM        17
            1   C8x C    22.3594  -17.7298
            2   C8x C    22.3594  -19.1293
            3   C8x C    23.5715  -19.8292
            4   N4y N    24.7836  -19.1293
            5   C8y C    24.7836  -17.7298
            6   C8x C    23.5715  -17.0299
            7   O0  O    25.9971  -19.8299 #-
            8   S0  S    25.9971  -17.0291
            9   Z   Zn   29.1412  -18.4243 #2+
            10  C8x C    22.3594  -17.7298
            11  C8x C    22.3594  -19.1293
            12  C8x C    23.5715  -19.8292
            13  N4y N    24.7836  -19.1293
            14  C8y C    24.7836  -17.7298
            15  C8x C    23.5715  -17.0299
            16  S0  S    25.9971  -17.0291
            17  O0  O    25.9971  -19.8299 #-
BOND        16
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     5   8 2
            9    10  11 2
            10   11  12 1
            11   12  13 2
            12   13  14 1
            13   14  15 2
            14   10  15 1
            15   13  17 1
            16   14  16 2


entry: C13429
name: --- - Meglumine sodium amidotrizoate - Urovision
formula: C11H8I3N2O4. C7H17NO5. C11H9I3N2O4. Na
kcf:
ATOM        54
            1   C8y C    15.9405  -22.2995
            2   C8y C    17.1640  -21.6155
            3   C8y C    17.1830  -20.2132
            4   C8y C    16.0013  -19.5356
            5   C8y C    14.7778  -20.2196
            6   C8y C    14.7826  -21.5811
            7   N1b N    13.5125  -22.2651
            8   X   I    13.5732  -19.5012
            9   C6a C    16.0202  -18.1332
            10  O0  O    17.2209  -17.4084 #-
            11  O6a O    14.7749  -17.4376
            12  X   I    18.4065  -19.5292
            13  N1b N    18.3685  -22.3340
            14  X   I    15.9682  -23.7019
            15  C5a C    12.3080  -21.5467
            16  C1a C    11.0845  -22.2307
            17  O5a O    12.3270  -20.1444
            18  C5a C    19.5950  -21.6220
            19  C1a C    20.8048  -22.3166
            20  O5a O    19.5917  -20.2173
            21  Z   Na   24.8782  -20.9407 #+
            22  C8y C    15.7734  -13.5132
            23  C8y C    16.9890  -12.8586
            24  C8y C    16.9890  -11.4562
            25  C8y C    15.8202  -10.7549
            26  C8y C    14.6047  -11.4562
            27  C8y C    14.6047  -12.8119
            28  N1b N    13.3424  -13.5132
            29  X   I    13.3891  -10.7082
            30  C6a C    15.8202   -9.3524
            31  O6a O    17.0357   -8.6510
            32  O6a O    14.6047   -8.6510
            33  X   I    18.2045  -10.7549
            34  N1b N    18.2045  -13.5599
            35  X   I    15.7734  -14.9157
            36  C5a C    12.1267  -12.7651
            37  C1a C    10.9112  -13.4664
            38  O5a O    12.1267  -11.3627
            39  C5a C    19.4200  -12.8586
            40  C1a C    20.6356  -13.5599
            41  O5a O    19.4200  -11.4562
            42  C1a C    23.7041  -15.7035
            43  N1b N    24.9181  -15.0032
            44  C1b C    26.1321  -15.7035
            45  C1c C    27.3461  -15.0032
            46  C1c C    28.5601  -15.7035
            47  C1c C    29.7741  -15.0032
            48  C1c C    30.9881  -15.6568
            49  C1b C    32.1554  -14.9565
            50  O1a O    33.3695  -15.6568
            51  O1a O    27.3461  -13.6024
            52  O1a O    28.5601  -17.1043
            53  O1a O    29.7274  -13.6024
            54  O1a O    30.9881  -17.1043
BOND        52
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     6   1 2
            7     6   7 1
            8     5   8 1
            9     4   9 1
            10    9  10 1
            11    9  11 2
            12    3  12 1
            13    2  13 1
            14    1  14 1
            15    7  15 1
            16   15  16 1
            17   15  17 2
            18   13  18 1
            19   18  19 1
            20   18  20 2
            21   22  23 1
            22   23  24 2
            23   24  25 1
            24   25  26 2
            25   26  27 1
            26   27  22 2
            27   27  28 1
            28   26  29 1
            29   25  30 1
            30   30  31 1
            31   30  32 2
            32   24  33 1
            33   23  34 1
            34   22  35 1
            35   28  36 1
            36   36  37 1
            37   36  38 2
            38   34  39 1
            39   39  40 1
            40   39  41 2
            41   42  43 1
            42   43  44 1
            43   44  45 1
            44   45  46 1
            45   46  47 1
            46   47  48 1
            47   48  49 1
            48   49  50 1
            49   45  51 1 #Down
            50   46  52 1 #Down
            51   47  53 1 #Down
            52   48  54 1 #Up


entry: C13431
name: --- - 9'-cis-Neoxanthin
formula: C40H56O4
kcf:
ATOM        44
            1   C2c C    11.1109   -2.0538
            2   C2b C     9.8971   -2.7541
            3   C1a C    11.1109   -0.6533
            4   C2b C     8.7299   -2.0538
            5   C1z C     7.4694   -2.7541
            6   C1z C     7.4694   -4.1547
            7   O2x O     8.6832   -3.4544
            8   C1z C     6.3022   -2.0538
            9   C1x C     6.3022   -4.8549
            10  C1a C     8.7299   -4.8549
            11  C1x C     5.0885   -2.7541
            12  C1a C     5.5553   -0.8400
            13  C1a C     6.9559   -0.8400
            14  C1y C     5.0885   -4.1547
            15  O1a O     3.8747   -4.8549
            16  C2b C    12.3247   -2.7541
            17  C2b C    12.3247   -4.1547
            18  C2b C    13.5386   -4.8549
            19  C2c C    13.5386   -6.2555
            20  C2b C    14.7524   -6.9557
            21  C2b C    14.7524   -8.3564
            22  C2b C    15.9663   -9.0567
            23  C2b C    15.9663  -10.4572
            24  C2c C    17.1801  -11.1575
            25  C2b C    17.1801  -12.5581
            26  C2b C    18.3939  -13.2585
            27  C2b C    18.3939  -14.6590
            28  C2c C    19.6078  -15.3594
            29  C2b C    19.6078  -16.7599
            30  C0  C    20.8215  -17.4602
            31  C1a C    12.3247   -6.9557
            32  C1a C    18.3939  -10.4572
            33  C1a C    20.8215  -14.6590
            34  C2y C    22.0265  -18.1534
            35  C1z C    22.0288  -19.5534
            36  C1x C    23.2423  -20.2514
            37  C1y C    24.4536  -19.5495
            38  C1x C    24.4514  -18.1495
            39  C1z C    23.2378  -17.4514
            40  O1a O    25.6685  -20.2483
            41  C1a C    22.5399  -16.2400
            42  C1a C    21.6532  -20.9067
            43  C1a C    23.9399  -16.2400
            44  O1a O    20.6732  -19.9267
BOND        46
            1     1   2 1
            2     1   3 1
            3     2   4 2
            4     5   4 1
            5     5   6 1
            6     5   7 1 #Down
            7     5   8 1
            8     6   9 1
            9     6  10 1 #Up
            10    8  11 1
            11    8  12 1 #Down
            12    8  13 1 #Up
            13    9  14 1
            14   14  15 1 #Up
            15    6   7 1 #Down
            16   11  14 1
            17    1  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   27  28 2
            30   28  29 1
            31   29  30 2
            32   19  31 1
            33   24  32 1
            34   28  33 1
            35   30  34 2
            36   34  35 1
            37   35  36 1
            38   36  37 1
            39   37  38 1
            40   38  39 1
            41   34  39 1
            42   37  40 1 #Down
            43   39  41 1 #Down
            44   35  42 1 #Down
            45   39  43 1 #Up
            46   35  44 1 #Up


entry: C13433
name: --- - 9-cis-Violaxanthin
formula: C40H56O4
kcf:
ATOM        44
            1   C2c C    19.1800   -4.9570
            2   C2b C    17.9651   -5.6580
            3   C1a C    19.1800   -3.5550
            4   C2b C    16.7968   -4.9570
            5   C1z C    15.5350   -5.6580
            6   C1z C    15.5350   -7.0599
            7   O2x O    16.7501   -6.3589
            8   C1z C    14.3667   -4.9570
            9   C1x C    14.3667   -7.7610
            10  C1a C    16.7968   -7.7610
            11  C1x C    13.1516   -5.6580
            12  C1a C    13.6189   -3.7419
            13  C1a C    15.0209   -3.7419
            14  C1y C    13.1516   -7.0599
            15  O1a O    11.9366   -7.7610
            16  C2b C    20.3898   -5.6557
            17  C2b C    20.3939   -7.0501
            18  C2b C    21.6064   -7.7503
            19  C2c C    21.6063   -9.1506
            20  C2b C    22.8187   -9.8507
            21  C2b C    22.8186  -11.2510
            22  C2b C    24.0311  -11.9512
            23  C2b C    24.0309  -13.3514
            24  C2c C    25.2436  -14.0517
            25  C2b C    25.2434  -15.4519
            26  C2b C    26.4559  -16.1521
            27  C2b C    26.4558  -17.5522
            28  C2c C    27.6683  -18.2525
            29  C2b C    27.6707  -19.6452
            30  C2b C    28.8839  -20.3451
            31  C1z C    28.8809  -21.7404
            32  C1z C    27.6672  -22.4377
            33  C1x C    27.6641  -23.8372
            34  C1y C    28.8746  -24.5396
            35  C1x C    30.0885  -23.8423
            36  C1z C    30.0915  -22.4428
            37  C1a C    20.3944   -9.8500
            38  C1a C    26.4581  -13.3506
            39  C1a C    28.8840  -17.5493
            40  O1a O    28.8716  -25.9358
            41  C1a C    26.4530  -23.1368
            42  O2x O    27.6659  -21.0375
            43  C1a C    30.4689  -21.0894
            44  C1a C    31.4955  -22.4427
BOND        47
            1     1   2 1
            2     1   3 1
            3     2   4 2
            4     5   4 1
            5     5   6 1
            6     5   7 1 #Down
            7     5   8 1
            8     6   9 1
            9     6  10 1 #Up
            10    8  11 1
            11    8  12 1 #Down
            12    8  13 1 #Up
            13    9  14 1
            14   14  15 1 #Up
            15    6   7 1 #Down
            16   11  14 1
            17    1  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   27  28 2
            30   28  29 1
            31   29  30 2
            32   30  31 1
            33   31  32 1
            34   32  33 1
            35   33  34 1
            36   34  35 1
            37   35  36 1
            38   31  36 1
            39   19  37 1
            40   24  38 1
            41   28  39 1
            42   34  40 1 #Down
            43   32  41 1 #Down
            44   32  42 1 #Up
            45   31  42 1 #Up
            46   36  43 1 #Down
            47   36  44 1 #Up


entry: C13440
name: --- - Cefaloglycin - Cephaloglycin anhydrous
formula: C18H19N3O6S
kcf:
ATOM        28
            1   C1y C    27.7757  -14.8912
            2   N1y N    27.7757  -16.2903
            3   C2y C    28.9873  -16.9897
            4   C2y C    30.1990  -16.2903
            5   C1x C    30.1990  -14.8912
            6   S2x S    28.9873  -14.1917
            7   C1y C    26.3765  -14.8912
            8   C5x C    26.3765  -16.2903
            9   N1b N    25.1650  -14.1917
            10  C5a C    23.9532  -14.8912
            11  O5a O    23.9532  -16.2903
            12  O5x O    25.1650  -16.9897
            13  C1c C    22.7416  -14.1917
            14  C1b C    31.4293  -17.0009
            15  C6a C    28.9873  -18.3886
            16  O6a O    27.7589  -19.0980
            17  O6a O    30.1820  -19.0785
            18  C8y C    21.5104  -14.9029
            19  C8x C    20.3003  -14.2042
            20  C8x C    19.0901  -14.9029
            21  C8x C    19.0901  -16.3002
            22  C8x C    20.3003  -16.9989
            23  C8x C    21.5104  -16.3002
            24  N1a N    22.7416  -12.7880
            25  O7a O    32.6458  -16.2987
            26  C7a C    33.8572  -16.9984
            27  C1a C    35.0376  -16.3171
            28  O7a O    33.8574  -18.4170
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   13  24 1 #Up
            27   14  25 1
            28   25  26 1
            29   26  27 1
            30   26  28 2


entry: C13441
name: --- - Dimethylaminoethyl reserpilinate dihydrochloride - Paratensiol
formula: C26H35N3O5. 2HCl
kcf:
ATOM        36
            1   C8y C    25.8725  -12.3111
            2   C8y C    25.8725  -13.7014
            3   C8x C    27.1238  -14.3965
            4   C8y C    28.3055  -13.7014
            5   C8y C    28.3055  -12.3111
            6   C8x C    27.1238  -11.6160
            7   N4x N    29.6262  -14.1880
            8   C8y C    30.4604  -13.0063
            9   C8y C    29.6262  -11.8941
            10  O2a O    24.6908  -11.6160
            11  C1a C    23.4396  -12.3111
            12  O2a O    24.6908  -14.3965
            13  C1a C    23.4396  -13.7014
            14  C1y C    31.8506  -12.9862
            15  C1x C    32.5719  -14.1948
            16  N1y N    32.5198  -11.7876
            17  C1x C    33.9360  -11.7678
            18  C1x C    31.8001  -10.5816
            19  C1x C    30.3912  -10.6021
            20  C1y C    33.9360  -14.2449
            21  C1y C    34.6422  -12.9525
            22  C2y C    34.6544  -15.3783
            23  C1y C    36.0215  -12.9332
            24  O2x O    36.7351  -14.1299
            25  C2x C    36.0575  -15.4126
            26  C7a C    33.9819  -16.6691
            27  O7a O    32.6153  -16.6269
            28  O7a O    34.7171  -17.8154
            29  C1a C    36.6980  -11.7223
            30  C1b C    31.9473  -17.8402
            31  C1b C    30.5299  -17.8684
            32  N1c N    29.8573  -19.0889
            33  C1a C    28.4445  -19.1165
            34  C1a C    30.5854  -20.2936
            35  X   Cl   25.3164  -16.9685
            36  X   Cl   25.3164  -16.9685
BOND        38
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    1  10 1
            12   10  11 1
            13    2  12 1
            14   12  13 1
            15    8  14 1
            16   14  15 1
            17   14  16 1
            18   16  17 1
            19   16  18 1
            20   18  19 1
            21   19   9 1
            22   15  20 1
            23   17  21 1
            24   20  22 1
            25   21  23 1
            26   21  20 1
            27   23  24 1
            28   24  25 1
            29   22  25 2
            30   22  26 1
            31   26  27 1
            32   26  28 2
            33   23  29 1 #Down
            34   27  30 1
            35   30  31 1
            36   31  32 1
            37   32  33 1
            38   32  34 1


entry: C13450
name: --- - Trichomycin A
formula: C58H84N2O18
kcf:
ATOM        78
            1   C1y C     9.3756  -11.8917
            2   C1x C    10.5873  -11.1922
            3   C1z C    11.7990  -11.8917
            4   C1x C    13.0106  -11.1922
            5   C1y C    14.2223  -11.8917
            6   C1x C    15.4340  -11.1922
            7   C1y C    16.6457  -11.8917
            8   C1x C    17.8575  -11.1922
            9   C1x C    19.0691  -11.8917
            10  C1x C    20.2809  -11.1922
            11  C1y C    21.4925  -11.8917
            12  C1x C    22.7043  -11.1922
            13  C1y C    23.9160  -11.8917
            14  C1x C    25.1276  -11.1922
            15  C5x C    26.3393  -11.8917
            16  C1x C    27.5510  -11.1922
            17  C7x C    28.7628  -11.8917
            18  C1y C     9.3756  -13.2909
            19  O7x O    28.7305  -13.2909
            20  C1y C    29.9492  -13.9779
            21  C1y C    10.5873  -13.9904
            22  C1x C    10.5882  -15.3896
            23  C1y C    11.7999  -16.0892
            24  C2x C    13.0116  -15.3896
            25  C2x C    14.2233  -16.0892
            26  C2x C    15.4349  -15.3896
            27  C2x C    16.6467  -16.0892
            28  C2x C    17.8584  -15.3896
            29  C2x C    19.0701  -16.0892
            30  C2x C    20.2818  -15.3896
            31  C2x C    21.4935  -16.0892
            32  C2x C    22.7053  -15.3896
            33  C2x C    23.9169  -16.0892
            34  C2x C    25.1286  -15.3896
            35  C2x C    26.3402  -16.0892
            36  C2x C    27.5520  -15.3896
            37  C2x C    28.7637  -16.0892
            38  C6a C     8.1639  -13.9904
            39  O6a O     6.9516  -13.2905
            40  O6a O     8.1639  -15.3896
            41  O1a O     8.1660  -11.1934
            42  O2x O    11.8029  -13.2942
            43  O1a O    11.8031  -10.4955
            44  O1a O    14.2223  -13.2945
            45  O1a O    16.6457  -13.2945
            46  O1a O    21.4925  -13.2945
            47  O1a O    23.9159  -13.2945
            48  O5x O    26.3392  -13.2944
            49  O7x O    29.9852  -11.1773
            50  C1c C    31.1994  -13.2785
            51  C1b C    32.4280  -13.9830
            52  C1a C    31.2421  -11.8951
            53  C1b C    33.6346  -13.2946
            54  C1c C    34.8466  -13.9943
            55  C1b C    36.0586  -13.2946
            56  C5a C    37.2705  -13.9943
            57  C8y C    38.4826  -13.2946
            58  C8x C    39.6979  -13.9962
            59  C8x C    40.9100  -13.2965
            60  C8y C    40.9100  -11.8970
            61  C8x C    39.6945  -11.1953
            62  C8x C    38.4826  -11.8950
            63  N1a N    42.1250  -11.1955
            64  O2a O    11.7999  -17.4930
            65  C1y C    10.5902  -18.1915
            66  O2x O     9.3788  -17.4921
            67  C1y C     8.1667  -18.1918
            68  C1y C     8.1667  -19.5913
            69  C1y C     9.3783  -20.2907
            70  C1y C    10.5902  -19.5910
            71  C1a C     6.9534  -17.4913
            72  N1a N     9.3783  -21.6916
            73  O1a O    11.8028  -20.2910
            74  O1a O     6.9525  -20.2923
            75  O5a O    37.2705  -15.3938
            76  O1a O    34.8466  -15.3938
            77  C1y C    29.9611  -15.3979
            78  C1a C    31.1804  -16.1219
BOND        81
            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   14  15 1
            15   15  16 1
            16   16  17 1
            17    1  18 1
            18   17  19 1
            19   19  20 1
            20   18  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 2
            25   25  26 1
            26   26  27 2
            27   27  28 1
            28   28  29 2
            29   29  30 1
            30   30  31 2
            31   31  32 1
            32   32  33 2
            33   33  34 1
            34   34  35 2
            35   35  36 1
            36   36  37 2
            37   18  38 1
            38   38  39 1
            39   38  40 2
            40    1  41 1
            41    3  42 1
            42   42  21 1
            43    3  43 1
            44    5  44 1
            45    7  45 1
            46   11  46 1
            47   13  47 1
            48   15  48 2
            49   17  49 2
            50   20  50 1
            51   50  51 1
            52   50  52 1
            53   51  53 1
            54   53  54 1
            55   54  55 1
            56   55  56 1
            57   56  57 1
            58   57  58 2
            59   58  59 1
            60   59  60 2
            61   60  61 1
            62   61  62 2
            63   57  62 1
            64   60  63 1
            65   23  64 1
            66   65  64 1 #Up
            67   65  66 1
            68   66  67 1
            69   67  68 1
            70   68  69 1
            71   69  70 1
            72   65  70 1
            73   67  71 1 #Up
            74   69  72 1 #Up
            75   70  73 1 #Up
            76   68  74 1 #Down
            77   56  75 2
            78   54  76 1
            79   37  77 1
            80   20  77 1
            81   77  78 1


entry: C13451
name: --- - Trichomycin B
formula: C58H84N2O18
kcf:
ATOM        78
            1   C1y C     9.3796  -11.8950
            2   C1x C    10.5923  -11.1954
            3   C1z C    11.8051  -11.8950
            4   C1x C    13.0180  -11.1954
            5   C1y C    14.2308  -11.8950
            6   C1x C    15.4435  -11.1954
            7   C1y C    16.6564  -11.8950
            8   C1x C    17.8692  -11.1954
            9   C1y C    19.0820  -11.8950
            10  C1x C    20.2948  -11.1954
            11  C1y C    21.5076  -11.8950
            12  C1x C    22.7204  -11.1954
            13  C1x C    23.8866  -11.8950
            14  C1x C    25.0994  -11.1954
            15  C5x C    26.3122  -11.8950
            16  C1x C    27.5250  -11.1954
            17  C7x C    28.7378  -11.8950
            18  C1y C     9.3796  -13.2945
            19  O7x O    28.7378  -13.2945
            20  C1y C    29.9507  -13.9475
            21  C1y C    10.5923  -13.9942
            22  C1x C    10.5923  -15.3935
            23  C1y C    11.8051  -16.0933
            24  C2x C    13.0180  -15.3935
            25  C2x C    14.2308  -16.0933
            26  C2x C    15.4435  -15.3935
            27  C2x C    16.6564  -16.0933
            28  C2x C    17.8692  -15.3935
            29  C2x C    19.0820  -16.0933
            30  C2x C    20.2948  -15.3935
            31  C2x C    21.5076  -16.0933
            32  C2x C    22.7204  -15.3935
            33  C2x C    23.9333  -16.0933
            34  C2x C    25.0994  -15.3935
            35  C2x C    26.3122  -16.0933
            36  C2x C    27.5250  -15.3935
            37  C2x C    28.7378  -16.0933
            38  C6a C     8.1667  -13.9942
            39  O6a O     6.9539  -13.2945
            40  O6a O     8.1667  -15.3935
            41  O1a O     8.1667  -11.1954
            42  O2x O    11.8051  -13.2945
            43  O1a O    11.8051  -10.4956
            44  O1a O    14.2308  -13.2945
            45  O1a O    16.6564  -13.2945
            46  O1a O    21.5076  -13.2945
            47  O5x O    26.3122  -13.2945
            48  O7x O    29.9972  -11.1954
            49  C1c C    31.2101  -13.2945
            50  C1b C    32.4229  -13.9942
            51  C1a C    31.2101  -11.8950
            52  C1b C    33.6357  -13.2945
            53  C1c C    34.8485  -13.9942
            54  C1b C    36.0613  -13.2945
            55  C5a C    37.2741  -13.9942
            56  C8y C    38.4870  -13.2945
            57  C8x C    39.6997  -13.9942
            58  C8x C    40.9125  -13.2945
            59  C8y C    40.9125  -11.8950
            60  C8x C    39.6997  -11.1954
            61  C8x C    38.4870  -11.8950
            62  N1a N    42.1254  -11.1954
            63  O2a O    11.8051  -17.4927
            64  C1y C    10.5923  -18.1923
            65  O2x O     9.3796  -17.4927
            66  C1y C     8.1667  -18.1923
            67  C1y C     8.1667  -19.5918
            68  C1y C     9.3796  -20.2914
            69  C1y C    10.5923  -19.5918
            70  C1a C     6.9539  -17.4927
            71  N1a N     9.3796  -21.6908
            72  O1a O    11.8051  -20.2914
            73  O1a O     6.9539  -20.2914
            74  O5a O    37.2741  -15.3935
            75  O1a O    34.8485  -15.3935
            76  C1y C    29.9507  -15.3935
            77  C1a C    31.1634  -16.0933
            78  O1a O    19.0816  -13.2943
BOND        81
            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   14  15 1
            15   15  16 1
            16   16  17 1
            17    1  18 1
            18   17  19 1
            19   19  20 1
            20   18  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 2
            25   25  26 1
            26   26  27 2
            27   27  28 1
            28   28  29 2
            29   29  30 1
            30   30  31 2
            31   31  32 1
            32   32  33 2
            33   33  34 1
            34   34  35 2
            35   35  36 1
            36   36  37 2
            37   18  38 1
            38   38  39 1
            39   38  40 2
            40    1  41 1
            41    3  42 1
            42   42  21 1
            43    3  43 1
            44    5  44 1
            45    7  45 1
            46   11  46 1
            47   15  47 2
            48   17  48 2
            49   20  49 1
            50   49  50 1
            51   49  51 1
            52   50  52 1
            53   52  53 1
            54   53  54 1
            55   54  55 1
            56   55  56 1
            57   56  57 2
            58   57  58 1
            59   58  59 2
            60   59  60 1
            61   60  61 2
            62   56  61 1
            63   59  62 1
            64   23  63 1
            65   64  63 1 #Up
            66   64  65 1
            67   65  66 1
            68   66  67 1
            69   67  68 1
            70   68  69 1
            71   64  69 1
            72   66  70 1 #Up
            73   68  71 1 #Up
            74   69  72 1 #Up
            75   67  73 1 #Down
            76   55  74 2
            77   53  75 1
            78   37  76 1
            79   20  76 1
            80   76  77 1
            81    9  78 1


entry: C13453
name: --- - Xanthoxin - 2-cis,4-trans-Xanthoxin
formula: C15H22O3
kcf:
ATOM        18
            1   C1z C    21.0930  -14.7468
            2   C1z C    19.8792  -14.0465
            3   C1z C    21.0930  -16.1474
            4   C2b C    22.3068  -14.0465
            5   O2x O    22.3068  -15.4471
            6   C1x C    18.6653  -14.7468
            7   C1a C    19.1789  -12.8327
            8   C1a C    20.5794  -12.8327
            9   C1x C    19.8792  -16.8477
            10  C1a C    22.3068  -16.8477
            11  C2b C    23.5207  -14.7468
            12  C1y C    18.6653  -16.1474
            13  C2c C    24.7345  -14.0465
            14  O1a O    17.4515  -16.8010
            15  C2b C    25.9484  -14.7468
            16  C1a C    24.7345  -12.6460
            17  C4a C    25.9484  -16.1474
            18  O4a O    24.7345  -16.8477
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1 #Down
            7     2   8 1 #Up
            8     3   9 1
            9     3  10 1 #Up
            10    4  11 2
            11    6  12 1
            12   11  13 1
            13   12  14 1 #Up
            14   13  15 2
            15   13  16 1
            16   15  17 1
            17   17  18 2
            18    9  12 1
            19    3   5 1 #Down


entry: C13454
name: --- - Xanthoxic acid
formula: C15H22O4
kcf:
ATOM        19
            1   C1z C    20.4866  -14.7469
            2   C1z C    19.2727  -14.0465
            3   C1z C    20.4866  -16.1476
            4   C2b C    21.7006  -14.0465
            5   O2x O    21.7006  -15.4472
            6   C1x C    18.0588  -14.7469
            7   C1a C    18.5724  -12.8326
            8   C1a C    19.9730  -12.8326
            9   C1x C    19.2727  -16.8479
            10  C1a C    21.7006  -16.8479
            11  C2b C    22.9145  -14.7469
            12  C1y C    18.0588  -16.1476
            13  C2c C    24.1284  -14.0465
            14  O1a O    16.8449  -16.8012
            15  C2b C    25.3424  -14.7469
            16  C1a C    24.1284  -12.6458
            17  C6a C    25.3424  -16.1476
            18  O6a O    24.1284  -16.8479
            19  O6a O    26.5529  -16.8467
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1 #Down
            7     2   8 1 #Up
            8     3   9 1
            9     3  10 1 #Up
            10    4  11 2
            11    6  12 1
            12   11  13 1
            13   12  14 1 #Up
            14   13  15 2
            15   13  16 1
            16   15  17 1
            17   17  18 2
            18    9  12 1
            19    3   5 1 #Down
            20   17  19 1


entry: C13455
name: --- - Abscisic aldehyde
formula: C15H20O3
kcf:
ATOM        18
            1   C1z C    21.0929  -14.7466
            2   C1z C    19.8791  -14.0463
            3   C2y C    21.0929  -16.1473
            4   C2b C    22.3069  -14.0463
            5   O1a O    22.3069  -15.4469
            6   C1x C    18.6652  -14.7466
            7   C1a C    19.1788  -12.8324
            8   C1a C    20.5794  -12.8324
            9   C2x C    19.8791  -16.8476
            10  C1a C    22.3069  -16.8476
            11  C2b C    23.5208  -14.7466
            12  C5x C    18.6652  -16.1473
            13  C2c C    24.7347  -14.0463
            14  O5x O    17.4513  -16.8009
            15  C2b C    25.9486  -14.7466
            16  C1a C    24.7347  -12.6456
            17  C4a C    25.9486  -16.1473
            18  O4a O    24.7347  -16.8476
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1 #Down
            7     2   8 1 #Up
            8     3   9 2
            9     3  10 1
            10    4  11 2
            11    6  12 1
            12   11  13 1
            13   12  14 2
            14   13  15 2
            15   13  16 1
            16   15  17 1
            17   17  18 2
            18    9  12 1


entry: C13456
name: --- - Abscisic alcohol
formula: C15H22O3
kcf:
ATOM        18
            1   C1z C    21.0931  -14.7466
            2   C1z C    19.8791  -14.0463
            3   C2y C    21.0931  -16.1473
            4   C2b C    22.3070  -14.0463
            5   O1a O    22.3070  -15.4469
            6   C1x C    18.6652  -14.7466
            7   C1a C    19.1788  -12.8324
            8   C1a C    20.5795  -12.8324
            9   C2x C    19.8791  -16.8476
            10  C1a C    22.3070  -16.8476
            11  C2b C    23.5209  -14.7466
            12  C5x C    18.6652  -16.1473
            13  C2c C    24.7348  -14.0463
            14  O5x O    17.4513  -16.8009
            15  C2b C    25.9487  -14.7466
            16  C1a C    24.7348  -12.6456
            17  C1b C    25.9487  -16.1473
            18  O1a O    24.7348  -16.8476
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1 #Down
            7     2   8 1 #Up
            8     3   9 2
            9     3  10 1
            10    4  11 2
            11    6  12 1
            12   11  13 1
            13   12  14 2
            14   13  15 2
            15   13  16 1
            16   15  17 1
            17   17  18 1
            18    9  12 1


entry: C13478
name: --- - Luliconazole
formula: C14H9Cl2N3S2
kcf:
ATOM        21
            1   C8x C    12.9577  -16.7407
            2   C8y C    12.9577  -18.1823
            3   C8x C    14.1667  -18.8334
            4   C8y C    15.3758  -18.1358
            5   C8y C    15.3758  -16.7407
            6   C8x C    14.1667  -16.0432
            7   X   Cl   16.5849  -18.8334
            8   C1y C    16.5849  -16.0432
            9   S2x S    17.9335  -16.0432
            10  C2y C    18.3986  -14.6946
            11  S2x S    17.2825  -13.9040
            12  C1x C    16.1199  -14.6946
            13  C2c C    19.6076  -13.9970
            14  X   Cl   11.7486  -18.8799
            15  C3b C    20.8380  -14.7077
            16  N4y N    19.6082  -12.6202
            17  C8x C    20.7488  -11.7921
            18  N5x N    20.3137  -10.4515
            19  C8x C    18.9043  -10.4510
            20  C8x C    18.4683  -11.7913
            21  N3a N    22.0451  -15.4143
BOND        23
            1     2   3 1
            2     3   4 2
            3     4   5 1
            4     4   7 1
            5     8   5 1 #Down
            6     5   6 2
            7     6   1 1
            8     1   2 2
            9    11  12 1
            10   12   8 1
            11    8   9 1
            12   13  10 2
            13    9  10 1
            14   10  11 1
            15    2  14 1
            16   13  15 1
            17   13  16 1
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   16  20 1
            23   15  21 3


entry: C13482
name: --- - Phosphodimethylethanolamine
formula: C4H12NO4P
kcf:
ATOM        10
            1   O2b O    20.2098  -16.3069
            2   P1b P    21.5010  -16.3069
            3   C1b C    19.0570  -15.6613
            4   O1c O    22.7921  -16.3069
            5   O1c O    21.5010  -15.0157
            6   O3b O    21.5010  -17.6441
            7   C1b C    17.9504  -16.3069
            8   N1c N    16.4747  -15.6613
            9   C1a C    15.1376  -16.6297
            10  C1a C    15.2270  -14.7842
BOND        9
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 1
            8     8   9 1
            9     8  10 1


entry: C13489
name: --- - Clindamycin palmitate hydrochloride
formula: C34H63ClN2O6S. HCl
kcf:
ATOM        45
            1   C1y C    24.6977  -13.9537
            2   C1y C    24.6977  -15.3491
            3   C1y C    25.8837  -16.0468
            4   C1y C    27.0698  -15.3491
            5   C1y C    27.0698  -13.9537
            6   O2x O    25.8837  -13.2560
            7   S2a S    28.2558  -13.2560
            8   C1a C    28.2558  -11.8607
            9   O7a O    28.2558  -16.0468
            10  O1a O    25.8837  -17.4421
            11  O1a O    23.4419  -16.0468
            12  C1c C    23.4419  -13.2560
            13  N1b N    22.2558  -13.9537
            14  C1c C    23.4419  -11.8607
            15  X   Cl   22.2558  -11.1630
            16  C1a C    24.6977  -11.1630
            17  C5a C    21.0698  -13.2560
            18  C1y C    19.8837  -13.9537
            19  O5a O    21.0698  -11.8607
            20  N1y N    18.7674  -13.1863
            21  C1x C    17.6512  -13.9537
            22  C1y C    18.0697  -15.2793
            23  C1x C    19.4651  -15.2793
            24  C1a C    18.7674  -11.7909
            25  C1b C    17.3721  -16.4654
            26  C1b C    16.0465  -16.4651
            27  C1a C    15.3488  -17.6512
            28  C7a C    29.5116  -15.3491
            29  C1b C    30.6977  -16.0468
            30  O7a O    29.5116  -13.9537
            31  C1b C    31.8837  -15.3491
            32  C1a C    33.5582  -16.0468
            33  X   Cl   32.5814  -12.9072
            34  C1b C    30.6977  -16.0468
            35  C1b C    31.8837  -15.3491
            36  C1b C    30.6977  -16.0468
            37  C1b C    31.8837  -15.3491
            38  C1b C    30.6977  -16.0468
            39  C1b C    31.8837  -15.3491
            40  C1b C    30.6977  -16.0468
            41  C1b C    31.8837  -15.3491
            42  C1b C    30.6977  -16.0468
            43  C1b C    31.8837  -15.3491
            44  C1b C    30.6977  -16.0468
            45  C1b C    31.8837  -15.3491
BOND        45
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1 #Down
            8     7   8 1
            9     4   9 1 #Down
            10    3  10 1 #Up
            11    2  11 1 #Up
            12    1  12 1 #Up
            13   12  13 1
            14   12  14 1
            15   14  15 1
            16   14  16 1
            17   13  17 1
            18   18  17 1 #Down
            19   17  19 2
            20   18  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   18  23 1
            25   20  24 1
            26   22  25 1 #Up
            27   25  26 1
            28   26  27 1
            29    9  28 1
            30   28  30 2
            31   28  29 1
            32   29  31 1
            33   31  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
            38   38  39 1
            39   39  40 1
            40   40  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   44  45 1
            45   45  32 1


entry: C13493
name: --- - Polidocanol - Nonaethylene glycol monododecyl ether
formula: C30H62O10
kcf:
ATOM        40
            1   O1a O    21.8821  -16.8818
            2   C1b C    23.3706  -16.2435
            3   C1b C    24.4763  -16.8818
            4   O2a O    25.5819  -16.2435
            5   C1b C    26.6874  -16.8818
            6   C1b C    27.7931  -16.2435
            7   C1b C    28.8986  -16.8818
            8   C1a C    30.5787  -16.2435
            9   C1b C    23.3706  -16.2435
            10  C1b C    24.4763  -16.8818
            11  O2a O    25.5819  -16.2435
            12  C1b C    23.3706  -16.2435
            13  C1b C    24.4763  -16.8818
            14  O2a O    25.5819  -16.2435
            15  C1b C    23.3706  -16.2435
            16  C1b C    24.4763  -16.8818
            17  O2a O    25.5819  -16.2435
            18  C1b C    23.3706  -16.2435
            19  C1b C    24.4763  -16.8818
            20  O2a O    25.5819  -16.2435
            21  C1b C    23.3706  -16.2435
            22  C1b C    24.4763  -16.8818
            23  O2a O    25.5819  -16.2435
            24  C1b C    23.3706  -16.2435
            25  C1b C    24.4763  -16.8818
            26  O2a O    25.5819  -16.2435
            27  C1b C    23.3706  -16.2435
            28  C1b C    24.4763  -16.8818
            29  O2a O    25.5819  -16.2435
            30  C1b C    23.3706  -16.2435
            31  C1b C    24.4763  -16.8818
            32  O2a O    25.5819  -16.2435
            33  C1b C    27.7931  -16.2435
            34  C1b C    28.8986  -16.8818
            35  C1b C    27.7931  -16.2435
            36  C1b C    28.8986  -16.8818
            37  C1b C    27.7931  -16.2435
            38  C1b C    28.8986  -16.8818
            39  C1b C    27.7931  -16.2435
            40  C1b C    28.8986  -16.8818
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   9 1
            5     9  10 1
            6    10  11 1
            7    11  12 1
            8    12  13 1
            9    13  14 1
            10   14  15 1
            11   15  16 1
            12   16  17 1
            13   17  18 1
            14   18  19 1
            15   19  20 1
            16   20  21 1
            17   21  22 1
            18   22  23 1
            19   23  24 1
            20   24  25 1
            21   25  26 1
            22   26  27 1
            23   27  28 1
            24   28  29 1
            25   29  30 1
            26   30  31 1
            27   31  32 1
            28   32   5 1
            29    5   6 1
            30    6   7 1
            31    7  33 1
            32   33  34 1
            33   34  35 1
            34   35  36 1
            35   36  37 1
            36   37  38 1
            37   38  39 1
            38   39  40 1
            39   40   8 1


entry: C13500
name: --- - Kitasamycin tartrate
formula: C35H57NO13(R1)(R2). C4H6O6
kcf:
ATOM        61
            1   O6a O    26.3375  -17.9961
            2   C6a C    27.5507  -17.2979
            3   C1c C    28.7637  -17.9890
            4   C1c C    29.9698  -17.2907
            5   C6a C    31.1830  -17.9821
            6   O6a O    32.3962  -17.2838
            7   O6a O    27.5476  -15.8942
            8   O6a O    31.1861  -19.3857
            9   O1a O    29.9668  -15.8873
            10  O1a O    28.7668  -19.3928
            11  C1y C    17.7567  -20.9067
            12  C1y C    18.8300  -21.5601
            13  O2a O    16.6367  -21.5601
            14  C1y C    17.7567  -19.6467
            15  C1y C    19.9500  -20.9067
            16  N1c N    18.8300  -22.8200
            17  C1y C    15.5633  -22.2134
            18  O2x O    18.8300  -19.0400
            19  C1y C    19.9500  -19.6467
            20  O1a O    21.0234  -21.5601
            21  C1a C    19.9033  -23.4734
            22  C1a C    17.7567  -23.4734
            23  C1x C    15.5633  -23.4267
            24  O2x O    14.4434  -21.5601
            25  O2a O    22.1434  -17.0800
            26  C1z C    14.4434  -24.0800
            27  C1y C    13.3700  -22.2134
            28  C1y C    18.7833  -13.4867
            29  C1y C    13.3700  -23.4267
            30  C1a C    13.6034  -25.2934
            31  O1a O    15.3300  -25.4334
            32  C1a C    12.2967  -21.5601
            33  C1y C    18.7833  -12.1800
            34  C1y C    17.6633  -14.1400
            35  O2a O    12.2967  -24.0800
            36  C1x C    17.6167  -11.5734
            37  C1b C    19.8566  -11.5734
            38  C1y C    17.6633  -15.4933
            39  O2a O    16.4967  -13.5334
            40  C1y C    17.6167  -10.2667
            41  C4a C    20.9301  -12.1800
            42  C1x C    16.5433  -16.1000
            43  C1y C    16.5433   -9.6601
            44  C1a C    18.7366   -9.6601
            45  O4a O    22.0500  -11.5267
            46  C7x C    15.3767  -15.4467
            47  C2x C    15.4233  -10.2667
            48  O1a O    16.5433   -8.4001
            49  O7x O    14.2567  -16.1000
            50  O7x O    15.3767  -14.1867
            51  C2x C    15.4233  -11.5734
            52  C1y C    13.1367  -15.3533
            53  C2x C    14.3034  -12.1800
            54  C1x C    13.1367  -14.0934
            55  C1a C    12.0167  -16.0067
            56  C2x C    14.3034  -13.5334
            57  C1a C    16.4967  -12.2734
            58  O2a O    18.7833  -16.1467
            59  C1a C    16.6367  -19.0400
            60  Z   R#   10.7334  -23.4267
            61  Z   R#   18.7833  -17.5467
BOND        62
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     2   7 2
            7     5   8 2
            8     4   9 1 #Up
            9     3  10 1 #Up
            10   19  25 1 #Up
            11   23  26 1
            12   24  27 1
            13   28  25 1 #Down
            14   26  29 1
            15   26  30 1 #Down
            16   26  31 1 #Up
            17   27  32 1 #Down
            18   28  33 1
            19   28  34 1
            20   29  35 1 #Up
            21   33  36 1
            22   33  37 1 #Down
            23   34  38 1
            24   34  39 1 #Down
            25   36  40 1
            26   37  41 1
            27   38  42 1
            28   40  43 1
            29   40  44 1 #Down
            30   41  45 2
            31   42  46 1
            32   43  47 1
            33   43  48 1 #Down
            34   46  49 1
            35   46  50 2
            36   47  51 2
            37   49  52 1
            38   51  53 1
            39   52  54 1
            40   52  55 1 #Down
            41   53  56 2
            42   18  19 1
            43   27  29 1
            44   54  56 1
            45   39  57 1
            46   11  12 1
            47   11  13 1 #Down
            48   11  14 1
            49   12  15 1
            50   12  16 1 #Up
            51   17  13 1 #Up
            52   14  18 1
            53   15  19 1
            54   15  20 1 #Down
            55   16  21 1
            56   38  58 1 #Down
            57   16  22 1
            58   17  23 1
            59   17  24 1
            60   14  59 1 #Up
            61   35  60 1
            62   58  61 1


entry: C13503
name: --- - Nitro blue tetrazolium
formula: C40H30N10O6. 2Cl
comment: electron acceptor for dehydrogenase (see EC1.3.99.8)
kcf:
ATOM        58
            1   C8x C    20.9916  -21.3410
            2   C8x C    20.9916  -19.9417
            3   C8y C    22.2044  -19.2420
            4   C8x C    23.4172  -19.9417
            5   C8x C    23.4172  -21.3410
            6   C8x C    22.2044  -22.0407
            7   C8y C    22.2044  -17.8427
            8   N5x N    21.0849  -17.0031
            9   N5y N    21.5047  -15.6970 #+
            10  N4y N    22.9040  -15.6970
            11  N5x N    23.3238  -17.0031
            12  C8x C    17.8198  -14.9973
            13  C8y C    17.8198  -13.5980
            14  C8x C    19.0326  -12.8518
            15  C8x C    20.2453  -13.5980
            16  C8y C    20.2453  -14.9973
            17  C8y C    19.0326  -15.6970
            18  C8y C    24.1169  -14.9973
            19  C8x C    24.1169  -13.5980
            20  C8x C    25.3296  -12.8983
            21  C8y C    26.5423  -13.5980
            22  C8x C    26.5423  -14.9973
            23  C8x C    25.3296  -15.6970
            24  C8y C    16.6070  -12.8983
            25  C8x C    15.3943  -13.6447
            26  C8y C    14.1816  -12.9450
            27  C8y C    14.1816  -11.5457
            28  C8x C    15.3476  -10.8460
            29  C8x C    16.6070  -11.4990
            30  N5y N    12.9687  -10.8460 #+
            31  N4y N    11.5694  -10.8460
            32  N5x N    11.1496   -9.4934
            33  C8y C    12.2691   -8.7003
            34  N5x N    13.3885   -9.4934
            35  C8y C     7.9311  -12.9450
            36  C8x C     7.9311  -11.5457
            37  C8x C     9.1440  -10.8460
            38  C8y C    10.3567  -11.5457
            39  C8x C    10.3567  -12.9450
            40  C8x C     9.1440  -13.6447
            41  C8y C    12.2691   -7.3010
            42  C8x C    11.0563   -6.6013
            43  C8x C    11.0563   -5.2020
            44  C8x C    12.2691   -4.5023
            45  C8x C    13.4819   -5.2020
            46  C8x C    13.4819   -6.6013
            47  O2a O    12.9687  -13.6447
            48  C1a C    12.9687  -15.0440
            49  O2a O    19.0326  -17.0964
            50  C1a C    17.8198  -17.7960
            51  N2b N    27.7551  -12.8983 #+
            52  O3a O    27.7551  -11.4990
            53  O0  O    28.9678  -13.5980 #-
            54  N2b N     6.7184  -13.6447 #+
            55  O3a O     6.7184  -15.0440
            56  O0  O     5.5057  -12.9450 #-
            57  X   Cl   15.3476   -9.4467 #-
            58  X   Cl   21.3648  -13.9712 #-
BOND        63
            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     3   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 1
            12    7  11 2
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   16   9 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   18  10 1
            27   13  24 1
            28   24  25 2
            29   25  26 1
            30   26  27 2
            31   27  28 1
            32   28  29 2
            33   24  29 1
            34   27  30 1
            35   30  31 1
            36   31  32 1
            37   32  33 2
            38   33  34 1
            39   30  34 2
            40   35  36 2
            41   36  37 1
            42   37  38 2
            43   38  39 1
            44   39  40 2
            45   35  40 1
            46   38  31 1
            47   33  41 1
            48   41  42 2
            49   42  43 1
            50   43  44 2
            51   44  45 1
            52   45  46 2
            53   41  46 1
            54   26  47 1
            55   47  48 1
            56   17  49 1
            57   49  50 1
            58   21  51 1
            59   51  52 2
            60   51  53 1
            61   35  54 1
            62   54  55 2
            63   54  56 1


entry: C13505
name: --- - Cefsulodin sodium
formula: C22H19N4O8S2. Na
kcf:
ATOM        37
            1   Z   Na    7.9569  -26.3048 #+
            2   C1y C    17.5726  -26.3110
            3   N1y N    17.5726  -27.7109
            4   C2y C    18.7851  -28.4108
            5   C2y C    19.9976  -27.7109
            6   C1x C    19.9976  -26.3110
            7   S2x S    18.7851  -25.6110
            8   C1y C    16.1726  -26.3110
            9   C5x C    16.1726  -27.7109
            10  N1b N    14.9603  -25.6110
            11  C5a C    13.7476  -26.3110
            12  O5a O    13.7476  -27.7109
            13  O5x O    14.9603  -28.4108
            14  C1c C    12.5352  -25.6110
            15  C1b C    21.2286  -28.4220
            16  C6a C    18.7851  -29.8107
            17  O6a O    17.5557  -30.5206
            18  O0  O    19.9806  -30.5011 #-
            19  N5y N    22.4380  -27.7239 #+
            20  C8x C    23.6507  -28.4241
            21  C8x C    24.8635  -27.7239
            22  C8y C    24.8635  -26.3237
            23  C8x C    23.6507  -25.6235
            24  C8x C    22.4380  -26.3237
            25  C5a C    26.0706  -25.6267
            26  N1a N    27.2632  -26.3155
            27  O5a O    26.0707  -24.2230
            28  S4a S    11.3161  -26.3149
            29  C8y C    12.5352  -24.2231
            30  O3c O    11.3158  -27.7236
            31  O3c O    11.3161  -24.9146
            32  O0  O     9.9158  -26.3149 #-
            33  C8x C    13.7469  -23.5236
            34  C8x C    13.7469  -22.1232
            35  C8x C    12.5341  -21.4231
            36  C8x C    11.3225  -22.1226
            37  C8x C    11.3225  -23.5230
BOND        39
            1     2   3 1
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 1
            6     2   7 1
            7     2   8 1
            8     8   9 1
            9     3   9 1
            10    8  10 1 #Up
            11   10  11 1
            12   11  12 2
            13    9  13 2
            14   11  14 1
            15    5  15 1
            16    4  16 1
            17   16  17 2
            18   16  18 1
            19   15  19 1
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   19  24 1
            26   22  25 1
            27   25  26 1
            28   25  27 2
            29   14  28 1
            30   14  29 1 #Down
            31   28  30 2
            32   28  31 2
            33   28  32 1
            34   29  33 2
            35   33  34 1
            36   34  35 2
            37   35  36 1
            38   36  37 2
            39   29  37 1


entry: C13508
formula: C11H15O12SR2
name:
--- 
- Sulfoquinovosyldiacylglycerol
- SQDG
- 1,2-Diacyl-3-(6-sulfo-alpha-D-quinovosyl)-sn-glycerol

kcf:
ATOM        26
            1   S4a S    14.4598  -17.6803
            2   O3c O    14.4598  -16.2337
            3   O3c O    13.0132  -17.6336
            4   O0  O    14.4598  -19.1268 #-
            5   O2a O    20.7127  -17.6803
            6   C1y C    19.4994  -18.3335
            7   O2x O    18.2863  -17.6803
            8   C1y C    19.4994  -19.7334
            9   C1y C    17.1197  -18.3335
            10  C1y C    18.2863  -20.4334
            11  O1a O    20.7127  -20.4334
            12  C1y C    17.1197  -19.7334
            13  C1b C    15.9064  -17.6803
            14  O1a O    18.2863  -21.8333
            15  O1a O    15.9064  -20.4334
            16  C1b C    21.7139  -16.7194
            17  C1c C    21.7139  -15.3181
            18  O7a O    20.4994  -14.6174
            19  C1b C    22.6948  -14.3371
            20  O7a O    22.6948  -12.9358
            21  C7a C    23.6758  -11.9549
            22  R   R    24.8903  -12.6555
            23  O7a O    23.6542  -10.5442
            24  C7a C    20.4820  -13.2032
            25  R   R    21.4617  -12.2236
            26  O7a O    19.2691  -12.5035
BOND        26
            1     1   4 1
            2     1   3 2
            3     1   2 2
            4     6   5 1 #Down
            5     6   7 1
            6     6   8 1
            7     7   9 1
            8     8  10 1
            9     8  11 1 #Down
            10    9  12 1
            11    9  13 1 #Up
            12   10  14 1 #Up
            13   12  15 1 #Down
            14   10  12 1
            15   13   1 1
            16    5  16 1
            17   16  17 1
            18   17  18 1
            19   17  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   21  23 2
            24   18  24 1
            25   24  25 1
            26   24  26 2


entry: C13511
name: --- - Ferric gluconate - Ferlixit - Ferrulecit
formula: (C6H11O7)3. Fe
kcf:
ATOM        40
            1   O1a O    25.8944  -15.8925
            2   C1b C    27.1050  -15.1916
            3   C1c C    28.3155  -15.8925
            4   C1c C    29.5261  -15.1916
            5   C1c C    30.7366  -15.8925
            6   C1c C    31.9472  -15.1916
            7   C6a C    33.1577  -15.8925
            8   O0  O    34.3683  -15.1916 #-
            9   O6a O    33.1577  -17.2942
            10  O1a O    31.9472  -13.7899
            11  O1a O    29.5261  -13.7899
            12  O1a O    30.7366  -17.2942
            13  O1a O    28.3155  -17.2942
            14  Z   Fe   38.0872  -16.0342 #3+
            15  O1a O    25.8944  -15.8925
            16  C1b C    27.1050  -15.1916
            17  C1c C    28.3155  -15.8925
            18  C1c C    29.5261  -15.1916
            19  O1a O    29.5261  -13.7899
            20  C1c C    30.7366  -15.8925
            21  O1a O    30.7366  -17.2942
            22  C1c C    31.9472  -15.1916
            23  O1a O    31.9472  -13.7899
            24  C6a C    33.1577  -15.8925
            25  O0  O    34.3683  -15.1916 #-
            26  O6a O    33.1577  -17.2942
            27  O1a O    28.3155  -17.2942
            28  O1a O    25.8944  -15.8925
            29  C1b C    27.1050  -15.1916
            30  C1c C    28.3155  -15.8925
            31  C1c C    29.5261  -15.1916
            32  O1a O    29.5261  -13.7899
            33  C1c C    30.7366  -15.8925
            34  O1a O    30.7366  -17.2942
            35  C1c C    31.9472  -15.1916
            36  O1a O    31.9472  -13.7899
            37  C6a C    33.1577  -15.8925
            38  O0  O    34.3683  -15.1916 #-
            39  O6a O    33.1577  -17.2942
            40  O1a O    28.3155  -17.2942
BOND        36
            1     3   4 1
            2     6  10 1 #Up
            3     4  11 1 #Up
            4     4   5 1
            5     5  12 1 #Up
            6     1   2 1
            7     3  13 1 #Down
            8     5   6 1
            9     6   7 1
            10    2   3 1
            11    7   8 1
            12    7   9 2
            13   17  18 1
            14   22  23 1 #Up
            15   18  19 1 #Up
            16   18  20 1
            17   20  21 1 #Up
            18   15  16 1
            19   17  27 1 #Down
            20   20  22 1
            21   22  24 1
            22   16  17 1
            23   24  25 1
            24   24  26 2
            25   30  31 1
            26   35  36 1 #Up
            27   31  32 1 #Up
            28   31  33 1
            29   33  34 1 #Up
            30   28  29 1
            31   30  40 1 #Down
            32   33  35 1
            33   35  37 1
            34   29  30 1
            35   37  38 1
            36   37  39 2


entry: C13515
name: --- - Rubidium hydroxide - Rubidium hydroxide (81 Rb) Injection - EINECS 215-186-0
formula: RbHO
kcf:
ATOM        2
            1   Z   Rb   20.3000  -17.5933
            2   O1a O    18.9000  -17.5933
BOND        1
            1     1   2 1


entry: C13522
name: --- - Mitobronitol - Myebrol
formula: C6H12Br2O4
kcf:
ATOM        12
            1   X   Br   18.4348  -11.3868
            2   C1b C    19.6477  -12.0865
            3   C1c C    20.8606  -11.3868
            4   C1c C    22.0735  -12.0865
            5   C1c C    23.2865  -11.3868
            6   C1c C    24.4994  -12.0865
            7   C1b C    25.7123  -11.3868
            8   X   Br   26.9252  -12.0865
            9   O1a O    20.8606   -9.9873
            10  O1a O    24.4994  -13.4860
            11  O1a O    23.2865   -9.9873
            12  O1a O    22.0735  -13.4860
BOND        11
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     3   9 1 #Up
            9     6  10 1 #Up
            10    5  11 1 #Down
            11    4  12 1 #Down


entry: C13523
name: --- - Secretin - Vitrum
formula: C128H216N44O38(R1)(R2)
comment:
Secretin (human) (CAS 108153-74-8) (R1 = -CH2OH, R2 = -H) Secretin (procine) (CAS 17034-35-4) (R1 = -H, R2 = -CH2COOH)

kcf:
ATOM        212
            1   C1c C     5.1495   -8.6851
            2   C5a C     6.3565   -9.3839
            3   N1b N     7.5696   -8.6847
            4   N5x N     7.5692   -7.2870
            5   C8y C     6.3551   -6.5884
            6   C1b C     5.1490   -7.2875
            7   C8x C     8.6055   -6.3516
            8   C8x C     8.0386   -5.1199
            9   N4x N     6.6471   -5.2247
            10  N1a N     3.9361   -9.3845
            11  O5a O     6.3568  -10.7917
            12  C1c C     8.7796   -9.3869
            13  C1b C     8.7786  -10.7917
            14  O1a O     9.9917  -11.4915
            15  N1b N    11.2064   -9.3957
            16  C5a C     9.9935   -8.6888
            17  O5a O     9.9947   -7.2901
            18  C1c C    12.4172   -8.6883
            19  C5a C    13.6365   -9.3987
            20  N1b N    14.8511   -8.7005
            21  O6a O    14.8521   -7.2948
            22  C6a C    13.6328   -6.5916
            23  C1b C    12.4182   -7.2897
            24  O6a O    13.6336   -5.2108
            25  O5a O    13.6355  -10.8078
            26  C1b C    16.0755   -9.4067
            27  C5a C    17.2823   -8.7084
            28  N1b N    18.4978   -9.4096
            29  C1c C    19.7071   -8.7099
            30  O5a O    17.2833   -7.3097
            31  C5a C    20.9211   -9.4102
            32  N1b N    22.1364   -8.7115
            33  C1a C    20.9233   -6.2619
            34  C1c C    19.7080   -6.9605
            35  O5a O    20.9202  -10.8115
            36  O1a O    18.5047   -6.2624
            37  C1c C    23.3498   -9.4155
            38  C1b C    23.3488  -10.8117
            39  C8y C    24.5634  -11.5121
            40  C8x C    25.7788  -10.8132
            41  N1b N    25.7797   -9.4170
            42  C5a C    24.5652   -8.7164
            43  C8x C    24.5625  -12.9117
            44  C8x C    25.7770  -13.6123
            45  C8x C    26.9851  -12.9132
            46  C8x C    26.9931  -11.5136
            47  O5a O    24.5661   -7.3129
            48  C1c C    27.0005   -8.7147
            49  C5a C    28.2068   -9.4145
            50  N1b N    29.4221   -8.7155
            51  C1a C    28.2099   -6.1962
            52  C1c C    27.0015   -6.8951
            53  O1a O    25.7879   -6.1953
            54  O5a O    28.2058  -10.8137
            55  C1c C    30.6409   -9.4185
            56  C1b C    30.6398  -10.8137
            57  O1a O    31.8474  -11.5143
            58  N1b N    33.0639   -9.4200
            59  C5a C    31.8493   -8.7194
            60  O5a O    31.8501   -7.3143
            61  C1c C    34.2854   -8.7175
            62  C5a C    35.4904   -9.4167
            63  N1b N    36.7058   -8.7177
            64  C1b C    35.4948   -6.6189
            65  C1b C    34.2863   -7.3178
            66  O5a O    35.4896  -10.8150
            67  C6a C    35.4961   -5.2156
            68  O6a O    36.7119   -4.5168
            69  O6a O    34.2888   -4.5144
            70  C1c C    37.9242   -9.4204
            71  C1b C    37.9232  -10.8149
            72  C1c C    39.1308  -11.5155
            73  C1a C    40.3466  -10.8166
            74  N1b N    40.3475   -9.4221
            75  C5a C    39.1329   -8.7213
            76  C1a C    39.1300  -12.9146
            77  O5a O    39.1335   -7.3154
            78  C1c C    41.5709   -8.7186
            79  C5a C    42.7762   -9.4180
            80  O1a O    42.7804   -6.6197
            81  C1b C    41.5717   -7.3188
            82  N1b N    44.0601  -11.5874
            83  C5a C    45.2060  -10.8184
            84  C1c C    45.2069   -9.4197
            85  N1b N    43.9920   -8.7187
            86  O5a O    42.7751  -10.8166
            87  O5a O    46.4196  -11.5226
            88  C1b C    46.4230   -8.7162
            89  C1b C    46.4239   -7.3168
            90  C1b C    47.6432   -6.6155
            91  N1b N    47.6440   -5.2183
            92  C2c C    46.4303   -4.5180
            93  N1a N    45.2211   -5.2176
            94  N2a N    46.4313   -3.1178
            95  C1c C    44.0040  -12.9186
            96  C5a C    42.8027  -13.6307
            97  N1b N    42.7670  -15.0308
            98  C1a C    43.9894  -15.7188
            99  C1c C    45.1907  -15.0066
            100 C1b C    45.2265  -13.6066
            101 C1a C    46.4032  -15.6893
            102 O5a O    41.5769  -12.9162
            103 C1c C    41.5638  -15.6953
            104 C1b C    40.3601  -14.9750
            105 C1b C    39.1447  -15.6750
            106 C1b C    37.9363  -14.9750
            107 N1b N    36.7209  -15.6750
            108 C2c C    35.5058  -14.9750
            109 N1a N    34.2974  -15.6750
            110 C5a C    41.5810  -17.0744
            111 O5a O    42.8435  -17.7572
            112 N1b N    40.4195  -17.7919
            113 C1c C    40.3840  -19.2070
            114 N2a N    35.5058  -13.5599
            115 C5a C    39.1831  -19.9186
            116 N1b N    39.1968  -21.3250
            117 Z   R#   41.5496  -21.2940
            118 C1b C    41.6057  -19.8946
            119 O5a O    37.9565  -19.2349
            120 C1c C    37.9658  -22.0102
            121 C5a C    36.7652  -21.2978
            122 N1b N    35.5430  -21.9852
            123 Z   R#   37.9514  -23.4167
            124 O5a O    36.7796  -19.9124
            125 C1c C    34.3284  -21.2695
            126 C5a C    33.1200  -21.9693
            127 O5a O    33.1185  -23.3690
            128 C1a C    34.2651  -19.8698
            129 N1b N    31.9022  -21.2685
            130 C1c C    30.6873  -21.9683
            131 C5a C    29.4791  -21.2685
            132 N1b N    28.2625  -21.9693
            133 C1c C    27.0462  -21.2688
            134 O5a O    29.4791  -19.8693
            135 C1b C    30.6873  -23.3689
            136 C1b C    29.4779  -24.0690
            137 C1b C    29.4772  -25.4687
            138 N1b N    28.2625  -26.1677
            139 C2c C    27.0477  -25.4674
            140 N1a N    25.8376  -26.1678
            141 N2a N    27.0482  -24.0690
            142 C1b C    27.0462  -19.8698
            143 C1c C    25.8383  -19.1702
            144 C1a C    24.6232  -19.8698
            145 N1b N    24.6232  -21.2688
            146 C5a C    25.8383  -21.9688
            147 O5a O    25.8383  -23.3690
            148 C1a C    25.8383  -17.7701
            149 C1c C    23.4054  -21.9695
            150 C5a C    22.1976  -21.2690
            151 N1b N    20.9823  -21.9683
            152 C1b C    22.1964  -24.0685
            153 C1b C    23.4049  -23.3690
            154 O5a O    22.1982  -19.8703
            155 C5a C    22.1967  -25.4692
            156 O5a O    23.4052  -26.1687
            157 N1a N    20.9819  -26.1694
            158 C1c C    19.7670  -21.2677
            159 C5a C    18.5561  -21.9685
            160 C1b C    19.7678  -19.8703
            161 N1b N    17.3418  -21.2682
            162 C1c C    16.1244  -21.9688
            163 C1b C    20.9811  -19.1720
            164 C1b C    20.9811  -17.7708
            165 N1b N    22.1964  -17.0708
            166 C2c C    22.1970  -15.6638
            167 N2a N    23.4054  -14.9645
            168 N1a N    20.9821  -14.9635
            169 O5a O    18.5554  -23.3697
            170 C5a C    14.9170  -21.2685
            171 N1b N    13.7016  -21.9680
            172 C1a C    13.7009  -23.3677
            173 C1c C    14.9153  -24.0680
            174 C1b C    16.1237  -23.3684
            175 C1a C    14.9148  -25.4694
            176 O5a O    14.9177  -19.8705
            177 C1c C    12.4860  -21.2672
            178 C1b C    12.4866  -19.8705
            179 C1c C    11.2788  -19.1700
            180 C1a C    10.0634  -19.8693
            181 O5a O    10.0628  -21.2661
            182 C5a C    11.2776  -21.9664
            183 C1a C    11.2795  -17.7704
            184 N1b N    11.2746  -23.3695
            185 C1c C    10.0578  -24.0668
            186 C1b C     8.8460  -23.3652
            187 C5a C    10.0546  -25.4692
            188 C1b C     8.8427  -21.9698
            189 C5a C     7.6328  -21.2729
            190 N1a N     6.4214  -21.9745
            191 O5a O     7.6292  -19.8698
            192 O5a O     8.8410  -26.1646
            193 N1b N    11.2709  -26.1732
            194 C1b C    11.2744  -27.5684
            195 C5a C    12.4841  -28.2652
            196 N1b N    13.6955  -27.5635
            197 C1c C    14.9172  -28.2631
            198 C1b C    14.9209  -29.6679
            199 C1c C    16.1308  -30.3648
            200 C1a C    17.3440  -29.6619
            201 N1b N    17.3405  -28.2570
            202 C5a C    16.1237  -27.5601
            203 O5a O    12.4877  -29.6679
            204 O5a O    16.1201  -26.1687
            205 C1a C    16.1242  -31.7680
            206 C1c C    18.5414  -27.5571
            207 C5a C    19.7687  -28.2599
            208 C1c C    18.5380  -25.4690
            209 C1a C    17.3364  -24.7767
            210 C1a C    19.7596  -24.7613
            211 O5a O    20.9755  -27.5610
            212 N1a N    19.7724  -29.6683
BOND        213
            1     1   2 1
            2     2   3 1
            3     4   5 2
            4     5   6 1
            5     1   6 1
            6     4   7 1
            7     7   8 2
            8     8   9 1
            9     5   9 1
            10    1  10 1
            11    2  11 2
            12    3  12 1
            13   12  13 1
            14   13  14 1
            15   15  16 1
            16   12  16 1
            17   16  17 2
            18   15  18 1
            19   18  19 1
            20   19  20 1
            21   21  22 2
            22   22  23 1
            23   18  23 1
            24   22  24 1
            25   19  25 2
            26   20  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   27  30 2
            31   29  31 1
            32   31  32 1
            33   33  34 1
            34   29  34 1
            35   31  35 2
            36   34  36 1
            37   32  37 1
            38   37  38 1
            39   38  39 1
            40   39  40 1
            41   41  42 1
            42   37  42 1
            43   39  43 2
            44   43  44 1
            45   44  45 2
            46   45  46 1
            47   40  46 2
            48   42  47 2
            49   41  48 1
            50   48  49 1
            51   49  50 1
            52   51  52 1
            53   48  52 1
            54   52  53 1
            55   49  54 2
            56   50  55 1
            57   55  56 1
            58   56  57 1
            59   58  59 1
            60   55  59 1
            61   59  60 2
            62   58  61 1
            63   61  62 1
            64   62  63 1
            65   64  65 1
            66   61  65 1
            67   62  66 2
            68   64  67 1
            69   67  68 2
            70   67  69 1
            71   63  70 1
            72   70  71 1
            73   71  72 1
            74   72  73 1
            75   74  75 1
            76   70  75 1
            77   72  76 1
            78   75  77 2
            79   74  78 1
            80   78  79 1
            81   80  81 1
            82   78  81 1
            83   82  83 1
            84   83  84 1
            85   84  85 1
            86   79  85 1
            87   79  86 2
            88   83  87 2
            89   84  88 1
            90   88  89 1
            91   89  90 1
            92   90  91 1
            93   91  92 1
            94   92  93 1
            95   92  94 2
            96   82  95 1
            97   95  96 1
            98   96  97 1
            99   98  99 1
            100  99 100 1
            101  95 100 1
            102  99 101 1
            103  96 102 2
            104  97 103 1
            105 103 104 1
            106 104 105 1
            107 105 106 1
            108 106 107 1
            109 107 108 1
            110 108 109 1
            111 103 110 1
            112 110 111 2
            113 110 112 1
            114 112 113 1
            115 108 114 2
            116 113 115 1
            117 115 116 1
            118 117 118 1
            119 113 118 1
            120 115 119 2
            121 116 120 1
            122 120 121 1
            123 121 122 1
            124 120 123 1
            125 121 124 2
            126 122 125 1
            127 125 126 1
            128 126 127 2
            129 125 128 1
            130 126 129 1
            131 129 130 1
            132 130 131 1
            133 131 132 1
            134 132 133 1
            135 131 134 2
            136 130 135 1
            137 135 136 1
            138 136 137 1
            139 137 138 1
            140 138 139 1
            141 139 140 1
            142 139 141 2
            143 133 142 1
            144 142 143 1
            145 143 144 1
            146 145 146 1
            147 133 146 1
            148 146 147 2
            149 143 148 1
            150 145 149 1
            151 149 150 1
            152 150 151 1
            153 152 153 1
            154 149 153 1
            155 150 154 2
            156 152 155 1
            157 155 156 2
            158 155 157 1
            159 151 158 1
            160 158 159 1
            161 158 160 1
            162 159 161 1
            163 161 162 1
            164 160 163 1
            165 163 164 1
            166 164 165 1
            167 165 166 1
            168 166 167 2
            169 166 168 1
            170 159 169 2
            171 162 170 1
            172 170 171 1
            173 172 173 1
            174 173 174 1
            175 162 174 1
            176 173 175 1
            177 170 176 2
            178 171 177 1
            179 177 178 1
            180 178 179 1
            181 179 180 1
            182 181 182 2
            183 177 182 1
            184 179 183 1
            185 182 184 1
            186 184 185 1
            187 185 186 1
            188 185 187 1
            189 186 188 1
            190 188 189 1
            191 189 190 1
            192 189 191 2
            193 187 192 2
            194 187 193 1
            195 193 194 1
            196 194 195 1
            197 195 196 1
            198 196 197 1
            199 197 198 1
            200 198 199 1
            201 199 200 1
            202 201 202 1
            203 197 202 1
            204 195 203 2
            205 202 204 2
            206 199 205 1
            207 201 206 1
            208 206 207 1
            209 206 208 1
            210 208 209 1
            211 208 210 1
            212 207 211 2
            213 207 212 1


