@<TRIPOS>MOLECULE
BindingDB_14252
 28 29 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        44.8257   15.2323    1.1316  C     
2    C        45.8083   14.8401    2.0601  C     
3    C        46.2083   13.4875    1.9448  C     
4    C        45.6065   12.7824    0.8891  C     
5    S        44.5031   13.8712    0.1340  S     
6    O        46.3409   15.7174    2.9671  O     
7    C        46.0784   15.4057    4.3362  C     
8    C        45.8444   16.6718    5.0626  C     
9    O        44.5654   17.1360    5.2074  O     
10   O        46.8427   17.3385    5.7158  O     
11   C        44.2273   16.4994    0.9711  C     
12   O        44.5367   17.5524    1.7521  O     
13   O        43.2857   16.6934    0.0194  O     
14   Br       47.3645   12.7029    3.1819  Br    
15   C        45.8403   11.4381    0.4719  C     
16   C        47.3723    9.6035   -0.0585  C     
17   C        47.1512   10.9255    0.3538  C     
18   C        44.7500   10.6113    0.0993  C     
19   C        44.9660    9.2848   -0.3253  C     
20   C        46.2788    8.7881   -0.3945  C     
21   O        43.9155    8.5078   -0.6736  O     
22   H        45.2002   14.7667    4.4765  H     
23   H        46.9342   14.8969    4.7834  H     
24   H        48.3307    9.2595   -0.1414  H     
25   H        47.9559   11.5263    0.5714  H     
26   H        43.7840   10.9534    0.1606  H     
27   H        46.4601    7.8247   -0.7039  H     
28   H        44.2618    7.8793   -1.3412  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   19   21 1
    23    7   22 1
    24    7   23 1
    25   16   24 1
    26   17   25 1
    27   18   26 1
    28   20   27 1
    29   21   28 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.7691
  Crash		| -1.3640
  Polar		| 7.6682
  FragIndex	| 1
  FragRMSD	| 1.068