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


@<TRIPOS>ATOM
1    C        28.2456    2.0162   15.0671  C     
2    C        27.9636    2.3879   13.7371  C     
3    C        29.0152    2.5884   12.8153  C     
4    C        30.3495    2.4231   13.2498  C     
5    C        30.6296    2.0751   14.5799  C     
6    C        29.5796    1.8575   15.4857  C     
7    C        28.7762    2.9520   11.4657  C     
8    C        28.0100    2.1203   10.6079  C     
9    C        28.6502    3.4102    8.7223  C     
10   C        29.4116    4.0848   10.8777  C     
11   N        27.3003    1.0537   11.0302  N     
12   N        28.6497    3.6132    7.3919  N     
13   N        27.9780    2.3690    9.2711  N     
14   N        29.3253    4.2555    9.5307  N     
15   C        30.1187    5.1614   11.6305  C     
16   C        31.3021    5.7820   10.8570  C     
17   Br       30.0014    1.3519   17.2244  Br    
18   H        27.4826    1.8685   15.7311  H     
19   H        26.9913    2.5198   13.4527  H     
20   H        31.1303    2.5514   12.6030  H     
21   H        31.5985    1.9685   14.8849  H     
22   H        26.8019    0.5287   10.3812  H     
23   H        27.2411    0.8239   11.9684  H     
24   H        29.1702    4.3472    7.0152  H     
25   H        28.1719    3.0097    6.8004  H     
26   H        29.3951    5.9516   11.8527  H     
27   H        30.4963    4.8024   12.5890  H     
28   H        32.0450    5.0166   10.6196  H     
29   H        31.7778    6.5520   11.4721  H     
30   H        30.9554    6.2485    9.9337  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	| 3.1834
  Crash		| -2.5084
  Polar		| 1.7137
  FragIndex	| 1
  FragRMSD	| 0.691