@<TRIPOS>MOLECULE
BindingDB_14261
 35 36 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        44.7822   15.3462    1.3857  C     
2    C        45.6566   14.9142    2.3966  C     
3    C        46.0592   13.5671    2.2772  C     
4    C        45.5592   12.8941    1.1550  C     
5    S        44.5567   14.0135    0.3196  S     
6    O        46.0477   15.6807    3.4633  O     
7    C        47.1547   16.5600    3.1974  C     
8    C        47.7692   16.9465    4.4732  C     
9    O        49.1202   17.0358    4.5798  O     
10   O        47.0336   17.5387    5.4386  O     
11   C        44.1793   16.5984    1.1961  C     
12   O        43.3374   16.8089    0.1667  O     
13   O        44.3608   17.6241    2.0509  O     
14   Br       47.0975   12.7281    3.5775  Br    
15   C        45.8663   11.6009    0.6906  C     
16   C        47.4875   10.0424   -0.2840  C     
17   C        47.1760   11.3082    0.2523  C     
18   C        44.8692   10.6011    0.5795  C     
19   C        45.1825    9.3366    0.0321  C     
20   C        46.4955    9.0396   -0.4036  C     
21   N        46.7152    7.8142   -0.9476  N     
22   C        48.2006    6.5692    1.2274  C     
23   S        48.0174    6.8129   -0.5445  S     
24   O        47.6724    5.3939   -1.1741  O     
25   O        49.3651    7.2849   -1.2451  O     
26   H        47.9116   16.0753    2.5749  H     
27   H        46.8037   17.4629    2.6940  H     
28   H        48.4415    9.8762   -0.6178  H     
29   H        47.9095   12.0197    0.2922  H     
30   H        43.9121   10.7834    0.8905  H     
31   H        44.4392    8.6320   -0.0513  H     
32   H        45.9803    7.3933   -1.4090  H     
33   H        48.4638    7.5146    1.7001  H     
34   H        48.9874    5.8412    1.4145  H     
35   H        47.2617    6.2063    1.6480  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    5 1
     3    1   11 1
     4    2    3 1
     5    2    6 1
     6    3    4 2
     7    3   14 1
     8    4    5 1
     9    4   15 1
    10    6    7 1
    11    7    8 1
    12    8    9 2
    13    8   10 1
    14   11   12 2
    15   11   13 1
    16   15   17 2
    17   15   18 1
    18   16   17 1
    19   16   20 2
    20   18   19 2
    21   19   20 1
    22   20   21 1
    23   21   23 1
    24   22   23 1
    25   23   24 2
    26   23   25 2
    27    7   26 1
    28    7   27 1
    29   16   28 1
    30   17   29 1
    31   18   30 1
    32   19   31 1
    33   21   32 1
    34   22   33 1
    35   22   34 1
    36   22   35 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.4524
  Crash		| -0.9389
  Polar		| 7.3229
  FragIndex	| 1
  FragRMSD	| 1.046