@<TRIPOS>MOLECULE
BindingDB_50219582
 41 43 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    S        44.7838   14.0310    0.2426  S     
2    C        44.9490   15.3954    1.2815  C     
3    C        45.7342   14.9794    2.3618  C     
4    C        46.1021   13.6132    2.3261  C     
5    C        45.6747   12.8981    1.1911  C     
6    C        44.3176   16.6244    1.0343  C     
7    O        44.3018   17.6166    1.9539  O     
8    O        43.5164   16.7800   -0.0485  O     
9    C        45.8462   11.5252    0.8347  C     
10   C        47.1279   10.9297    0.7157  C     
11   C        47.2787    9.5865    0.3048  C     
12   C        46.1258    8.8326   -0.0492  C     
13   C        44.8434    9.3739    0.1360  C     
14   C        44.7136   10.7078    0.5677  C     
15   Br       46.9265   12.8098    3.7824  Br    
16   O        46.0602   15.7876    3.4151  O     
17   C        47.2524   16.5727    3.1845  C     
18   C        47.8557   16.9859    4.4615  C     
19   O        47.0959   17.5769    5.4115  O     
20   O        49.2004   17.0837    4.5787  O     
21   O        48.5521    9.1117    0.1563  O     
22   C        48.8294    7.7301    0.4562  C     
23   C        48.7133    7.4068    1.8908  C     
24   C        47.4868    6.9387    2.4140  C     
25   C        47.3619    6.6131    3.7717  C     
26   C        48.4781    6.7197    4.6189  C     
27   C        49.7155    7.1562    4.1064  C     
28   C        49.8373    7.4966    2.7469  C     
29   H        47.9687   11.4847    0.8874  H     
30   H        46.2112    7.8951   -0.4564  H     
31   H        44.0145    8.8048   -0.0770  H     
32   H        43.7684   11.0865    0.6732  H     
33   H        48.0001   16.0064    2.6145  H     
34   H        47.0025   17.4790    2.6246  H     
35   H        48.1708    7.0648   -0.0999  H     
36   H        49.8474    7.5302    0.1175  H     
37   H        46.6754    6.8303    1.8049  H     
38   H        46.4624    6.3095    4.1456  H     
39   H        48.3976    6.4928    5.6154  H     
40   H        50.5249    7.2362    4.7275  H     
41   H        50.7455    7.7878    2.3805  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   22   23 1
    25   23   24 2
    26   23   28 1
    27   24   25 1
    28   25   26 2
    29   26   27 1
    30   27   28 2
    31   10   29 1
    32   12   30 1
    33   13   31 1
    34   14   32 1
    35   17   33 1
    36   17   34 1
    37   22   35 1
    38   22   36 1
    39   24   37 1
    40   25   38 1
    41   26   39 1
    42   27   40 1
    43   28   41 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.8063
  Crash		| -1.0403
  Polar		| 6.1398
  FragIndex	| 1
  FragRMSD	| 0.765