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


@<TRIPOS>ATOM
1    C        27.4975    2.8290   15.1021  C     
2    C        27.3971    3.1274   13.7318  C     
3    C        28.1738    2.4250   12.7859  C     
4    C        29.0320    1.3966   13.2362  C     
5    C        29.1252    1.0937   14.6045  C     
6    C        28.3671    1.8146   15.5408  C     
7    C        28.1221    2.7519   11.4071  C     
8    C        27.2330    2.0641   10.5405  C     
9    C        28.1152    3.2103    8.6598  C     
10   C        29.0132    3.6943   10.8207  C     
11   N        26.3751    1.1186   10.9596  N     
12   N        28.1762    3.4327    7.3367  N     
13   N        27.2588    2.3097    9.2021  N     
14   N        28.9601    3.8782    9.4729  N     
15   C        30.0663    4.4635   11.5434  C     
16   C        29.8839    5.9987   11.4475  C     
17   Br       28.5380    1.4445   17.3523  Br    
18   H        26.9478    3.3565   15.7810  H     
19   H        26.7598    3.8716   13.4290  H     
20   H        29.6032    0.8675   12.5715  H     
21   H        29.7572    0.3559   14.9205  H     
22   H        25.8376    0.6409   10.3146  H     
23   H        26.3113    0.8726   11.8954  H     
24   H        28.8407    4.0555    6.9811  H     
25   H        27.5857    2.9528    6.7302  H     
26   H        30.1018    4.2076   12.6041  H     
27   H        31.0381    4.1978   11.1202  H     
28   H        30.0226    6.3304   10.4155  H     
29   H        30.6250    6.4980   12.0725  H     
30   H        28.8893    6.2852   11.7836  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	| 5.2065
  Crash		| -0.6332
  Polar		| 2.5558
  FragIndex	| 1
  FragRMSD	| 0.623