@<TRIPOS>MOLECULE
BindingDB_18781
 30 31 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        27.7634    3.2561   15.5665  C     
2    C        27.9200    3.4732   14.1859  C     
3    C        28.3413    2.4347   13.3212  C     
4    C        28.6005    1.1632   13.8866  C     
5    C        28.4541    0.9475   15.2748  C     
6    C        28.0376    1.9935   16.1184  C     
7    C        28.5067    2.6671   11.9242  C     
8    C        27.8428    1.8483   10.9653  C     
9    C        28.7874    3.0720    9.1747  C     
10   C        29.3097    3.7260   11.4044  C     
11   N        27.0315    0.8212   11.2786  N     
12   N        28.9867    3.2719    7.8643  N     
13   N        28.0037    2.0712    9.6386  N     
14   N        29.4072    3.8783   10.0588  N     
15   C        30.0928    4.7118   12.2013  C     
16   C        31.4464    4.1431   12.6842  C     
17   Br       27.8252    1.7088   17.9442  Br    
18   H        27.4417    4.0177   16.1686  H     
19   H        27.7183    4.4062   13.8180  H     
20   H        28.9204    0.3897   13.2991  H     
21   H        28.6543    0.0251   15.6721  H     
22   H        26.6239    0.3040   10.5611  H     
23   H        26.8584    0.5735   12.2026  H     
24   H        29.6127    3.9604    7.5712  H     
25   H        28.5451    2.7064    7.2097  H     
26   H        30.3199    5.6003   11.6050  H     
27   H        29.4899    5.0434   13.0529  H     
28   H        31.2975    3.2723   13.3345  H     
29   H        31.9890    4.9102   13.2469  H     
30   H        32.0559    3.8497   11.8250  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 2
     3    2    3 2
     4    3    4 1
     5    3    7 1
     6    4    5 2
     7    5    6 1
     8    6   17 1
     9    7    8 1
    10    7   10 2
    11    8   11 1
    12    8   13 2
    13    9   12 1
    14    9   13 1
    15    9   14 2
    16   10   14 1
    17   10   15 1
    18   15   16 1
    19    1   18 1
    20    2   19 1
    21    4   20 1
    22    5   21 1
    23   11   22 1
    24   11   23 1
    25   12   24 1
    26   12   25 1
    27   15   26 1
    28   15   27 1
    29   16   28 1
    30   16   29 1
    31   16   30 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.8657
  Crash		| -0.5918
  Polar		| 2.6765
  FragIndex	| 1
  FragRMSD	| 1.381