@<TRIPOS>MOLECULE
BindingDB_14248
 33 35 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        44.8089   14.9899    1.0165  C     
2    C        45.5678   14.5458    2.1036  C     
3    C        46.0170   13.2143    1.9809  C     
4    C        45.6759   12.5419    0.7987  C     
5    S        44.7674   13.6897   -0.1052  S     
6    O        45.8169   15.3098    3.2286  O     
7    C        46.8074   16.3485    3.0877  C     
8    C        47.3581   16.7479    4.3962  C     
9    O        48.5194   17.4528    4.4644  O     
10   O        46.8411   16.2907    5.5683  O     
11   C        44.1700   16.2244    0.8165  C     
12   O        43.9364   17.0719    1.8466  O     
13   O        43.6395   16.5476   -0.3815  O     
14   Br       47.0359   12.4373    3.3287  Br    
15   C        46.0154   11.2284    0.3317  C     
16   C        46.6620    9.7839   -1.5433  C     
17   C        46.3232   11.0457   -1.0399  C     
18   C        46.0897   10.0960    1.1832  C     
19   C        46.5029    8.8346    0.6952  C     
20   C        46.7622    8.6652   -0.6927  C     
21   C        47.1395    7.3996   -1.1698  C     
22   C        46.7147    7.7251    1.5368  C     
23   C        47.1004    6.5300    1.0300  C     
24   C        47.2946    6.3701   -0.3106  C     
25   H        47.6476   16.0182    2.4673  H     
26   H        46.3683   17.2373    2.6196  H     
27   H        46.8773    9.6834   -2.5342  H     
28   H        46.3134   11.8436   -1.6966  H     
29   H        45.8412   10.1860    2.1673  H     
30   H        47.3063    7.2587   -2.1391  H     
31   H        46.6438    7.8283    2.5285  H     
32   H        47.2735    5.7685    1.6402  H     
33   H        47.5651    5.4848   -0.6616  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    5 1
     3    1   11 1
     4    2    3 1
     5    2    6 1
     6    3    4 2
     7    3   14 1
     8    4    5 1
     9    4   15 1
    10    6    7 1
    11    7    8 1
    12    8    9 2
    13    8   10 1
    14   11   12 2
    15   11   13 1
    16   15   17 2
    17   15   18 1
    18   16   17 1
    19   16   20 2
    20   18   19 2
    21   19   20 1
    22   19   22 1
    23   20   21 1
    24   21   24 2
    25   22   23 2
    26   23   24 1
    27    7   25 1
    28    7   26 1
    29   16   27 1
    30   17   28 1
    31   18   29 1
    32   21   30 1
    33   22   31 1
    34   23   32 1
    35   24   33 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.3602
  Crash		| -1.3962
  Polar		| 6.4138
  FragIndex	| 1
  FragRMSD	| 1.116