@<TRIPOS>MOLECULE
BindingDB_14252
 28 29 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        44.7234   14.9712    1.0726  C     
2    C        45.5271   14.5802    2.1575  C     
3    C        45.8989   13.2191    2.1372  C     
4    C        45.4657   12.4915    1.0175  C     
5    S        44.5358   13.5848    0.0709  S     
6    O        45.8309   15.4071    3.2091  O     
7    C        47.1065   16.0712    3.0908  C     
8    C        47.4361   16.7524    4.3545  C     
9    O        48.5712   17.4888    4.4010  O     
10   O        47.0463   16.1802    5.5185  O     
11   C        44.1423   16.2227    0.8221  C     
12   O        43.4055   16.4319   -0.2886  O     
13   O        44.2252   17.2381    1.7025  O     
14   Br       46.8001   12.4567    3.5712  Br    
15   C        45.6834   11.1323    0.6942  C     
16   C        47.1943    9.2137    0.4502  C     
17   C        46.9800   10.5672    0.7640  C     
18   C        44.6098   10.3064    0.2688  C     
19   C        44.8178    8.9508   -0.0488  C     
20   C        46.1120    8.4066    0.0551  C     
21   O        43.7795    8.1706   -0.4529  O     
22   H        47.9146   15.3611    2.8711  H     
23   H        47.0702   16.8207    2.2918  H     
24   H        48.1358    8.8198    0.4930  H     
25   H        47.7853   11.1419    1.0188  H     
26   H        43.6611   10.6849    0.1948  H     
27   H        46.2694    7.4272   -0.1839  H     
28   H        43.2829    8.7203   -1.0945  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 1
    17   15   18 2
    18   16   17 2
    19   16   20 1
    20   18   19 1
    21   19   20 2
    22   19   21 1
    23    7   22 1
    24    7   23 1
    25   16   24 1
    26   17   25 1
    27   18   26 1
    28   20   27 1
    29   21   28 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.5993
  Crash		| -1.0113
  Polar		| 6.6631
  FragIndex	| 1
  FragRMSD	| 0.111