@<TRIPOS>MOLECULE
BindingDB_15280
 54 57 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         0.6087   13.7295    0.5967  C     
2    O         1.4057   14.3531    1.2772  O     
3    N         0.7911   13.5011   -0.7027  N     
4    N        -0.4635   13.3355    1.2731  N     
5    C         1.7834   13.8785   -1.5797  C     
6    C         2.9047   14.6820   -1.2667  C     
7    C         1.6451   13.4382   -2.9179  C     
8    C         3.8693   15.0428   -2.2331  C     
9    C         2.5575   13.8745   -3.9094  C     
10   C         3.7078   14.6254   -3.5846  C     
11   Cl        5.0953   16.0896   -1.7029  Cl    
12   N        -1.6145   11.9631   -0.3308  N     
13   N        -3.7743   11.8548    1.2726  N     
14   C        -1.5451   12.6170    0.8570  C     
15   C        -3.8346   11.2290    0.0702  C     
16   C        -2.6757   12.5335    1.6975  C     
17   C        -2.7025   11.2729   -0.7703  C     
18   O        -2.6511   10.6418   -1.9847  O     
19   O         0.6592   12.5309   -3.2545  O     
20   C         1.1708   11.2289   -3.6309  C     
21   C        -2.0685   10.9214   -4.3962  C     
22   C        -2.6038   11.5617   -3.0928  C     
23   C         0.2040   10.0699   -3.2899  C     
24   C        -0.9927    9.8125   -4.2449  C     
25   C        -4.9387   10.6562   -0.2990  C     
26   N        -5.9182   10.1587   -0.6435  N     
27   N         4.5372   14.8291   -4.6423  N     
28   C         5.9569   14.6128   -4.7253  C     
29   C         6.6405   15.6669   -5.5107  C     
30   S         7.4862   17.8957   -6.3894  S     
31   C         8.1814   16.4931   -7.1061  C     
32   C         7.6090   15.3735   -6.4969  C     
33   C         6.4471   17.0464   -5.3113  C     
34   H         0.0845   12.9942   -1.1222  H     
35   H        -0.4979   13.6306    2.1973  H     
36   H         3.0383   15.0191   -0.3151  H     
37   H         2.4126   13.5466   -4.8718  H     
38   H        -2.6864   12.9792    2.6169  H     
39   H         1.3860   11.2185   -4.7014  H     
40   H         2.1047   11.0091   -3.0998  H     
41   H        -2.9135   10.4905   -4.9444  H     
42   H        -1.6597   11.7159   -5.0299  H     
43   H        -3.6199   11.9234   -3.2647  H     
44   H        -1.9721   12.4331   -2.8794  H     
45   H         0.7952    9.1482   -3.3013  H     
46   H        -0.1480   10.2051   -2.2687  H     
47   H        -1.5000    8.9078   -3.8927  H     
48   H        -0.5972    9.5859   -5.2397  H     
49   H         4.0965   14.9102   -5.5117  H     
50   H         6.4396   14.5002   -3.7595  H     
51   H         6.0697   13.6503   -5.2309  H     
52   H         8.8936   16.4799   -7.8396  H     
53   H         7.8796   14.4180   -6.7507  H     
54   H         5.8062   17.4803   -4.6438  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    3 1
     3    1    4 1
     4    3    5 1
     5    4   14 1
     6    5    6 1
     7    5    7 2
     8    6    8 2
     9    7    9 1
    10    7   19 1
    11    8   10 1
    12    8   11 1
    13    9   10 2
    14   10   27 1
    15   12   14 1
    16   12   17 2
    17   13   15 2
    18   13   16 1
    19   14   16 2
    20   15   17 1
    21   15   25 1
    22   17   18 1
    23   18   22 1
    24   19   20 1
    25   20   23 1
    26   21   22 1
    27   21   24 1
    28   23   24 1
    29   25   26 3
    30   27   28 1
    31   28   29 1
    32   29   32 1
    33   29   33 2
    34   30   31 1
    35   30   33 1
    36   31   32 2
    37    3   34 1
    38    4   35 1
    39    6   36 1
    40    9   37 1
    41   16   38 1
    42   20   39 1
    43   20   40 1
    44   21   41 1
    45   21   42 1
    46   22   43 1
    47   22   44 1
    48   23   45 1
    49   23   46 1
    50   24   47 1
    51   24   48 1
    52   27   49 1
    53   28   50 1
    54   28   51 1
    55   31   52 1
    56   32   53 1
    57   33   54 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.0928
  Crash		| -3.0048
  Polar		| 4.2271
  FragIndex	| 1
  FragRMSD	| 0.718