@<TRIPOS>MOLECULE
BindingDB_14247
 26 27 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        44.6899   14.9306    1.0429  C     
2    C        45.6414   14.5384    1.9960  C     
3    C        46.0050   13.1778    1.9214  C     
4    C        45.3718   12.4510    0.9001  C     
5    S        44.3071   13.5403    0.1085  S     
6    O        46.1781   15.4228    2.8921  O     
7    C        45.8204   15.1775    4.2668  C     
8    C        45.6051   16.4769    4.9266  C     
9    O        46.6083   17.1065    5.5913  O     
10   O        44.3548   16.9837    5.0154  O     
11   C        44.1202   16.2008    0.8412  C     
12   O        44.5305   17.2880    1.5286  O     
13   O        43.1324   16.3850   -0.0587  O     
14   Br       47.1533   12.3816    3.1591  Br    
15   C        45.5829   11.1033    0.5362  C     
16   C        44.7350    8.8597    0.0669  C     
17   C        44.5018   10.1997    0.4149  C     
18   C        46.8836   10.6232    0.2711  C     
19   C        46.0542    8.4380   -0.1635  C     
20   N        47.0766    9.3271   -0.0651  N     
21   H        44.9047   14.5756    4.3800  H     
22   H        46.6416   14.6580    4.7799  H     
23   H        43.9613    8.1987   -0.0088  H     
24   H        43.5409   10.5078    0.6008  H     
25   H        47.6934   11.2420    0.3155  H     
26   H        46.2565    7.4660   -0.4197  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   19 2
    20   18   20 2
    21   19   20 1
    22    7   21 1
    23    7   22 1
    24   16   23 1
    25   17   24 1
    26   18   25 1
    27   19   26 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.9316
  Crash		| -1.1913
  Polar		| 7.4981
  FragIndex	| 1
  FragRMSD	| 1.285