@<TRIPOS>MOLECULE
BindingDB_50216505
 71 74 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        19.2486   13.8159  114.1719  C     
2    C        19.1403   14.1323  112.8074  C     
3    C        18.2351   13.4493  111.9475  C     
4    C        17.4461   12.4239  112.5354  C     
5    C        17.5075   12.1422  113.9175  C     
6    C        18.4221   12.8309  114.7304  C     
7    C        18.0613   13.7759  110.4800  C     
8    N        16.7109   14.1342  110.2580  N     
9    C        16.3333   15.3229  109.8979  C     
10   N        17.2142   16.2690  109.7596  N     
11   C        18.5152   16.0654  109.7445  C     
12   C        18.9935   14.8058  109.9472  C     
13   S        14.7332   15.5772  109.3810  S     
14   C        20.3159   14.4557  109.7237  C     
15   O        21.0635   14.0180  110.7585  O     
16   O        20.8801   14.6407  108.4991  O     
17   O        16.6835   11.2362  114.5019  O     
18   C        19.3472   17.2425  109.4989  C     
19   C        22.2596   14.4422  108.1447  C     
20   C        22.6322   15.2373  106.8683  C     
21   O        21.6488   16.2461  106.5410  O     
22   C        20.4392   15.7602  105.9200  C     
23   C        19.3534   16.8483  105.9115  C     
24   O        18.3765   16.5599  104.9024  O     
25   C        17.0396   16.3639  105.0489  C     
26   C        16.2655   16.1563  103.9189  C     
27   O        16.4455   16.4172  106.2640  O     
28   C        16.0077   17.1317  103.0057  C     
29   N        15.3407   16.8395  101.9088  N     
30   C        14.9528   15.6400  101.5846  C     
31   N        15.1271   14.6479  102.4048  N     
32   C        15.7235   14.8009  103.6721  C     
33   C        16.4937   18.5030  103.1263  C     
34   S        14.1745   15.3747  100.0965  S     
35   C        14.7011   14.4135  104.6966  C     
36   C        13.5629   15.2277  104.9290  C     
37   C        12.5741   14.8449  105.8529  C     
38   C        12.6988   13.6322  106.5491  C     
39   C        13.8197   12.8112  106.3379  C     
40   C        14.8189   13.2057  105.4264  C     
41   O        13.9049   11.6330  106.9997  O     
42   H        19.9176   14.3168  114.7611  H     
43   H        19.7379   14.8809  112.4608  H     
44   H        16.7894   11.8914  111.9591  H     
45   H        18.4805   12.6235  115.7297  H     
46   H        18.2105   12.8535  109.9104  H     
47   H        16.0489   13.4918  110.4134  H     
48   H        16.8996   17.1303  109.5731  H     
49   H        15.8581   11.2316  113.9782  H     
50   H        20.0463   17.0681  108.6802  H     
51   H        19.9205   17.4800  110.3979  H     
52   H        18.7509   18.1229  109.2472  H     
53   H        22.9246   14.7549  108.9537  H     
54   H        22.4263   13.3756  107.9793  H     
55   H        23.5789   15.7531  107.0469  H     
56   H        22.8106   14.5492  106.0398  H     
57   H        20.6541   15.4881  104.8837  H     
58   H        20.0510   14.8864  106.4487  H     
59   H        18.8967   16.9151  106.8969  H     
60   H        19.8135   17.8103  105.6794  H     
61   H        15.1762   17.5266  101.2962  H     
62   H        14.8213   13.7997  102.1539  H     
63   H        16.5644   14.1011  103.6794  H     
64   H        16.0874   18.9680  104.0255  H     
65   H        16.2040   19.1224  102.2739  H     
66   H        17.5837   18.5067  103.1857  H     
67   H        13.4438   16.1057  104.4177  H     
68   H        11.7601   15.4434  106.0106  H     
69   H        11.9712   13.3457  107.2058  H     
70   H        15.6217   12.5925  105.2782  H     
71   H        14.6558   11.7391  107.6208  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    3    4 2
     5    3    7 1
     6    4    5 1
     7    5    6 2
     8    5   17 1
     9    7    8 1
    10    7   12 1
    11    8    9 1
    12    9   10 1
    13    9   13 2
    14   10   11 1
    15   11   12 2
    16   11   18 1
    17   12   14 1
    18   14   15 2
    19   14   16 1
    20   16   19 1
    21   19   20 1
    22   20   21 1
    23   21   22 1
    24   22   23 1
    25   23   24 1
    26   24   25 1
    27   25   26 1
    28   25   27 2
    29   26   28 2
    30   26   32 1
    31   28   29 1
    32   28   33 1
    33   29   30 1
    34   30   31 1
    35   30   34 2
    36   31   32 1
    37   32   35 1
    38   35   36 1
    39   35   40 2
    40   36   37 2
    41   37   38 1
    42   38   39 2
    43   39   40 1
    44   39   41 1
    45    1   42 1
    46    2   43 1
    47    4   44 1
    48    6   45 1
    49    7   46 1
    50    8   47 1
    51   10   48 1
    52   17   49 1
    53   18   50 1
    54   18   51 1
    55   18   52 1
    56   19   53 1
    57   19   54 1
    58   20   55 1
    59   20   56 1
    60   22   57 1
    61   22   58 1
    62   23   59 1
    63   23   60 1
    64   29   61 1
    65   31   62 1
    66   32   63 1
    67   33   64 1
    68   33   65 1
    69   33   66 1
    70   36   67 1
    71   37   68 1
    72   38   69 1
    73   40   70 1
    74   41   71 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.2880
  Crash		| -2.4265
  Polar		| 1.8605
  FragIndex	| 1
  FragRMSD	| 0.356