@<TRIPOS>MOLECULE
BindingDB_50133281
 20 21 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        34.9570   28.8576   21.7701  C     
2    N        33.8283   28.1228   21.8199  N     
3    C        34.6805   29.9867   21.0054  C     
4    C        33.3602   29.8702   20.5881  C     
5    O        32.8922   28.7113   21.1259  O     
6    C        36.1589   28.5272   22.4112  C     
7    C        32.5821   30.7374   19.7779  C     
8    O        36.2020   27.4829   23.2688  O     
9    C        31.1764   30.5507   19.6942  C     
10   C        33.1672   31.7767   19.0153  C     
11   O        37.1943   29.3956   22.4310  O     
12   C        30.9898   32.3576   18.0695  C     
13   C        30.3878   31.3560   18.8523  C     
14   C        32.3780   32.5733   18.1634  C     
15   Br       29.9859   33.3600   16.8673  Br    
16   H        35.3287   30.7501   20.7911  H     
17   H        30.7180   29.8130   20.2337  H     
18   H        34.1764   31.9467   19.0401  H     
19   H        29.3760   31.1972   18.7873  H     
20   H        32.8175   33.2851   17.5834  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    3 1
     3    1    6 1
     4    2    5 1
     5    3    4 2
     6    4    5 1
     7    4    7 1
     8    6    8 2
     9    6   11 1
    10    7    9 1
    11    7   10 2
    12    9   13 2
    13   10   14 1
    14   12   13 1
    15   12   14 2
    16   12   15 1
    17    3   16 1
    18    9   17 1
    19   10   18 1
    20   13   19 1
    21   14   20 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.0663
  Crash		| -1.0957
  Polar		| 5.2792
  FragIndex	| 1
  FragRMSD	| 0.963