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


@<TRIPOS>ATOM
1    C        26.3370    4.3855   61.3667  C     
2    C        26.7145    4.2345   60.0202  C     
3    C        27.9499    4.7522   59.5668  C     
4    C        28.8124    5.4028   60.4837  C     
5    C        28.4298    5.5469   61.8284  C     
6    C        27.1902    5.0449   62.2696  C     
7    C        28.3118    4.6734   58.2007  C     
8    C        29.4439    3.9228   57.7900  C     
9    C        29.1635    4.6600   55.5584  C     
10   C        27.5946    5.3913   57.2045  C     
11   N        30.1860    3.1892   58.6376  N     
12   N        29.5839    4.7246   54.2831  N     
13   N        29.8301    3.9348   56.4879  N     
14   N        28.0654    5.3567   55.9278  N     
15   C        26.3321    6.1282   57.4951  C     
16   C        25.8804    7.1433   56.4153  C     
17   Br       26.6691    5.2884   64.0341  Br    
18   H        25.4372    4.0271   61.6962  H     
19   H        26.0806    3.7606   59.3723  H     
20   H        29.7098    5.7934   60.1725  H     
21   H        29.0526    6.0309   62.4820  H     
22   H        30.9544    2.7021   58.2993  H     
23   H        29.9815    3.1513   59.5845  H     
24   H        29.1180    5.2977   53.6490  H     
25   H        30.3755    4.2368   54.0034  H     
26   H        25.5270    5.3947   57.6227  H     
27   H        26.4520    6.6744   58.4406  H     
28   H        26.6006    7.9617   56.3596  H     
29   H        24.9018    7.5591   56.6742  H     
30   H        25.8065    6.6600   55.4355  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	| 5.6200
  Crash		| -0.7398
  Polar		| 2.7601
  FragIndex	| 1
  FragRMSD	| 0.419