@<TRIPOS>MOLECULE
BindingDB_50219604
 31 32 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    S        44.4389   13.5445    0.0247  S     
2    C        44.7699   14.9295    0.9919  C     
3    C        45.6897   14.5330    1.9737  C     
4    C        46.0789   13.1758    1.8864  C     
5    C        45.4914   12.4507    0.8390  C     
6    C        44.1771   16.1957    0.8008  C     
7    O        43.2542   16.3821   -0.1688  O     
8    O        44.4580   17.2461    1.5996  O     
9    C        45.6698   11.0836    0.4879  C     
10   C        44.5579   10.2494    0.2325  C     
11   C        44.7372    8.8828   -0.0758  C     
12   C        46.0360    8.3440   -0.1143  C     
13   C        47.1532    9.1734    0.0989  C     
14   C        46.9689   10.5358    0.3882  C     
15   Br       47.1644   12.3747    3.1741  Br    
16   O        46.1862   15.4213    2.8916  O     
17   C        45.7367   15.2469    4.2455  C     
18   C        45.5898   16.5816    4.8485  C     
19   O        46.5602   17.0686    5.6603  O     
20   O        44.3452   17.0780    5.0281  O     
21   O        43.6422    8.0827   -0.2722  O     
22   C        43.1896    8.0444   -1.6368  C     
23   H        43.6064   10.6205    0.2903  H     
24   H        46.1792    7.3489   -0.3084  H     
25   H        48.0950    8.7858    0.0388  H     
26   H        47.7954   11.1233    0.5179  H     
27   H        44.7716   14.7260    4.3126  H     
28   H        46.4752   14.6626    4.7984  H     
29   H        42.9844    9.0458   -2.0255  H     
30   H        42.2611    7.4729   -1.6711  H     
31   H        43.9206    7.5453   -2.2775  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    5 1
     3    2    3 2
     4    2    6 1
     5    3    4 1
     6    3   16 1
     7    4    5 2
     8    4   15 1
     9    5    9 1
    10    6    7 2
    11    6    8 1
    12    9   10 2
    13    9   14 1
    14   10   11 1
    15   11   12 2
    16   11   21 1
    17   12   13 1
    18   13   14 2
    19   16   17 1
    20   17   18 1
    21   18   19 1
    22   18   20 2
    23   21   22 1
    24   10   23 1
    25   12   24 1
    26   13   25 1
    27   14   26 1
    28   17   27 1
    29   17   28 1
    30   22   29 1
    31   22   30 1
    32   22   31 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.8571
  Crash		| -1.3845
  Polar		| 7.9154
  FragIndex	| 1
  FragRMSD	| 1.174