@<TRIPOS>MOLECULE
BindingDB_50195212
 51 55 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        22.1032   -1.8542    8.5902  C     
2    C        22.0865   -0.7641    7.6989  C     
3    C        20.8909   -0.0586    7.4721  C     
4    C        20.9212   -2.2388    9.2532  C     
5    C        19.7190   -1.5247    9.0435  C     
6    C        19.7125   -0.4299    8.1459  C     
7    N        18.5513    0.2686    7.9771  N     
8    C        17.4371   -0.0336    8.6420  C     
9    C        17.3808   -1.1036    9.5218  C     
10   C        18.5172   -1.8302    9.6976  C     
11   O        16.4923    0.7183    8.4524  O     
12   C        16.1897   -1.4461   10.1920  C     
13   N        14.9222   -1.1512    9.7987  N     
14   C        16.0740   -2.1777   11.3811  C     
15   C        14.7242   -2.3624   11.6339  C     
16   C        14.0203   -1.6979   10.6361  C     
17   C        12.6122   -1.7105   10.6444  C     
18   C        11.9433   -2.4497   11.6480  C     
19   C        12.6576   -3.1742   12.6435  C     
20   C        14.0669   -3.0702   12.6494  C     
21   C        11.9292   -4.0041   13.6504  C     
22   N        12.5673   -5.2323   14.2635  N     
23   C        12.6320   -6.4578   13.3824  C     
24   C        14.0502   -6.9811   13.0144  C     
25   C        14.9188   -7.0965   14.2837  C     
26   C        15.0836   -5.6727   14.8538  C     
27   C        13.7205   -5.0257   15.2148  C     
28   Br       23.6857   -2.7837    8.8919  Br    
29   H        22.9420   -0.4813    7.2135  H     
30   H        20.8800    0.7261    6.8188  H     
31   H        20.9415   -3.0321    9.8969  H     
32   H        18.5503    1.0380    7.3856  H     
33   H        18.5085   -2.6242   10.2937  H     
34   H        14.6917   -0.6486    9.0006  H     
35   H        16.8349   -2.5456   11.9579  H     
36   H        12.0832   -1.2135    9.9233  H     
37   H        10.9215   -2.4687   11.6360  H     
38   H        14.6152   -3.4751   13.3919  H     
39   H        11.5867   -3.3364   14.4432  H     
40   H        11.0207   -4.3691   13.1621  H     
41   H        11.8366   -5.5049   14.9334  H     
42   H        12.1234   -7.2573   13.9362  H     
43   H        12.0638   -6.3207   12.4508  H     
44   H        13.9688   -7.9575   12.5307  H     
45   H        14.5661   -6.2845   12.3269  H     
46   H        14.4461   -7.7505   15.0216  H     
47   H        15.8991   -7.5025   14.0267  H     
48   H        15.7284   -5.6986   15.7347  H     
49   H        15.5556   -5.0574   14.0850  H     
50   H        13.9033   -3.9621   15.3860  H     
51   H        13.4167   -5.4522   16.1752  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    4 1
     3    1   28 1
     4    2    3 1
     5    3    6 2
     6    4    5 2
     7    5    6 1
     8    5   10 1
     9    6    7 1
    10    7    8 1
    11    8    9 1
    12    8   11 2
    13    9   10 2
    14    9   12 1
    15   12   13 1
    16   12   14 2
    17   13   16 1
    18   14   15 1
    19   15   16 2
    20   15   20 1
    21   16   17 1
    22   17   18 2
    23   18   19 1
    24   19   20 2
    25   19   21 1
    26   21   22 1
    27   22   23 1
    28   22   27 1
    29   23   24 1
    30   24   25 1
    31   25   26 1
    32   26   27 1
    33    2   29 1
    34    3   30 1
    35    4   31 1
    36    7   32 1
    37   10   33 1
    38   13   34 1
    39   14   35 1
    40   17   36 1
    41   18   37 1
    42   20   38 1
    43   21   39 1
    44   21   40 1
    45   22   41 1
    46   23   42 1
    47   23   43 1
    48   24   44 1
    49   24   45 1
    50   25   46 1
    51   25   47 1
    52   26   48 1
    53   26   49 1
    54   27   50 1
    55   27   51 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.5877
  Crash		| -0.8676
  Polar		| 1.1451
  FragIndex	| 1
  FragRMSD	| 1.193