@<TRIPOS>MOLECULE
BindingDB_14254
 29 30 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        44.6209   14.8534    1.1135  C     
2    C        45.5855   14.4418    2.0438  C     
3    C        45.9285   13.0767    1.9497  C     
4    C        45.3088   12.3663    0.9095  C     
5    S        44.2369   13.4792    0.1509  S     
6    O        46.2273   15.2964    2.9029  O     
7    C        45.8635   15.2015    4.2917  C     
8    C        45.6435   16.5368    4.8668  C     
9    O        46.6284   17.1181    5.5807  O     
10   O        44.3897   17.0079    5.0365  O     
11   C        44.1042   16.1414    0.9144  C     
12   O        44.8205   17.2376    1.2335  O     
13   O        42.9176   16.3363    0.3089  O     
14   Br       47.0374   12.2650    3.2025  Br    
15   C        45.6109   11.0637    0.4360  C     
16   C        47.2865    9.4470   -0.3472  C     
17   C        46.9573   10.7045    0.1864  C     
18   C        44.5984   10.1278    0.1190  C     
19   C        44.9268    8.8655   -0.4203  C     
20   C        46.2729    8.5246   -0.6649  C     
21   N        46.6195    7.3486   -1.2227  N     
22   H        44.9922   14.5600    4.4588  H     
23   H        46.6996   14.7384    4.8151  H     
24   H        48.2679    9.2209   -0.5289  H     
25   H        47.7162   11.3698    0.3536  H     
26   H        43.6143   10.3578    0.2781  H     
27   H        44.1801    8.2032   -0.6457  H     
28   H        45.9551    6.6938   -1.4878  H     
29   H        47.5565    7.1569   -1.3837  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   20   21 1
    23    7   22 1
    24    7   23 1
    25   16   24 1
    26   17   25 1
    27   18   26 1
    28   19   27 1
    29   21   28 1
    30   21   29 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.7951
  Crash		| -1.1077
  Polar		| 8.5662
  FragIndex	| 1
  FragRMSD	| 1.242