@<TRIPOS>MOLECULE
BindingDB_14250
 28 29 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        44.7893   14.9356    0.9994  C     
2    C        45.7266   14.5430    1.9697  C     
3    C        46.1561   13.2004    1.8635  C     
4    C        45.5516   12.4758    0.8299  C     
5    S        44.4708   13.5515    0.0301  S     
6    O        46.1781   15.4088    2.9267  O     
7    C        45.6156   15.1984    4.2369  C     
8    C        45.4708   16.5225    4.8647  C     
9    O        46.5026   17.0566    5.5610  O     
10   O        44.2341   17.0015    5.1179  O     
11   C        44.1677   16.1841    0.8179  C     
12   O        43.2812   16.3691   -0.1856  O     
13   O        44.3861   17.2220    1.6581  O     
14   Br       47.3187   12.4157    3.0870  Br    
15   C        45.7499   11.1245    0.4850  C     
16   C        47.2554    9.2870   -0.1021  C     
17   C        47.0535   10.6290    0.2569  C     
18   C        44.6494   10.2467    0.3541  C     
19   C        44.8504    8.9020   -0.0007  C     
20   C        46.1548    8.4198   -0.2328  C     
21   O        46.3669    7.1306   -0.5846  O     
22   H        44.6297   14.7134    4.2089  H     
23   H        46.2944   14.5858    4.8341  H     
24   H        48.2018    8.9442   -0.2750  H     
25   H        47.8674   11.2438    0.3319  H     
26   H        43.6968   10.5773    0.5303  H     
27   H        44.0497    8.2730   -0.0887  H     
28   H        46.1884    7.1016   -1.5489  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 1
    17   15   18 2
    18   16   17 2
    19   16   20 1
    20   18   19 1
    21   19   20 2
    22   20   21 1
    23    7   22 1
    24    7   23 1
    25   16   24 1
    26   17   25 1
    27   18   26 1
    28   19   27 1
    29   21   28 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.5922
  Crash		| -1.6238
  Polar		| 7.8275
  FragIndex	| 1
  FragRMSD	| 1.079