@<TRIPOS>MOLECULE
BindingDB_50219604
 31 32 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    S        44.4867   13.8490    0.1374  S     
2    C        44.8494   15.2224    1.1066  C     
3    C        45.8172   14.8145    2.0390  C     
4    C        46.2035   13.4614    1.9254  C     
5    C        45.5700   12.7490    0.8953  C     
6    C        44.2526   16.4852    0.9469  C     
7    O        43.2828   16.6831    0.0309  O     
8    O        44.5973   17.5484    1.7014  O     
9    C        45.7798   11.4124    0.4852  C     
10   C        44.6874   10.5540    0.2159  C     
11   C        44.9007    9.2272   -0.2133  C     
12   C        46.2170    8.7456   -0.3604  C     
13   C        47.3100    9.5923   -0.1108  C     
14   C        47.0930   10.9180    0.3060  C     
15   Br       47.3796   12.6634    3.1280  Br    
16   O        46.3468   15.6793    2.9603  O     
17   C        45.9244   15.4539    4.3176  C     
18   C        45.7773   16.7614    4.9689  C     
19   O        46.8168   17.3234    5.6261  O     
20   O        44.5351   17.2070    5.2539  O     
21   O        43.8384    8.3949   -0.4409  O     
22   C        43.3295    8.4800   -1.7822  C     
23   H        43.7251   10.8840    0.3358  H     
24   H        46.3803    7.7830   -0.6646  H     
25   H        48.2632    9.2466   -0.2369  H     
26   H        47.9025   11.5251    0.4580  H     
27   H        44.9670   14.9256    4.3781  H     
28   H        46.6714   14.8634    4.8502  H     
29   H        42.9794    9.4898   -2.0117  H     
30   H        42.4825    7.7967   -1.8693  H     
31   H        44.0849    8.1814   -2.5138  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    5 1
     3    2    3 2
     4    2    6 1
     5    3    4 1
     6    3   16 1
     7    4    5 2
     8    4   15 1
     9    5    9 1
    10    6    7 2
    11    6    8 1
    12    9   10 2
    13    9   14 1
    14   10   11 1
    15   11   12 2
    16   11   21 1
    17   12   13 1
    18   13   14 2
    19   16   17 1
    20   17   18 1
    21   18   19 1
    22   18   20 2
    23   21   22 1
    24   10   23 1
    25   12   24 1
    26   13   25 1
    27   14   26 1
    28   17   27 1
    29   17   28 1
    30   22   29 1
    31   22   30 1
    32   22   31 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.4359
  Crash		| -1.1131
  Polar		| 7.4514
  FragIndex	| 1
  FragRMSD	| 1.302