@<TRIPOS>MOLECULE
BindingDB_50180104
 50 50 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    S        23.4668   88.7867    0.9732  S     
2    C        24.2651   90.3400    1.5118  C     
3    C        24.2981   90.2375    2.9606  C     
4    C        23.9417   89.0545    3.4936  C     
5    C        23.4844   88.2051    2.5632  C     
6    O        23.0560   86.9644    2.7785  O     
7    C        25.7178   90.4859    0.9367  C     
8    C        23.3468   91.5162    1.0620  C     
9    O        24.7421   91.1461    3.6546  O     
10   C        24.0690   88.7265    4.9184  C     
11   C        25.9331   89.9649   -0.5225  C     
12   C        27.3179   90.2881   -1.1469  C     
13   C        27.3994   91.5772   -1.9900  C     
14   C        26.2961   91.7355   -3.0754  C     
15   C        26.7334   92.3696   -4.4247  C     
16   C        26.1701   93.8063   -4.6522  C     
17   C        24.6174   93.9501   -4.5126  C     
18   C        24.0948   95.2758   -3.8829  C     
19   C        24.8039   96.5868   -4.3208  C     
20   C        23.8888   97.8243   -4.2041  C     
21   H        22.1966   87.0459    3.2542  H     
22   H        25.9812   91.5426    0.9798  H     
23   H        26.4376   89.9464    1.5652  H     
24   H        23.2074   91.4937   -0.0243  H     
25   H        23.7903   92.4811    1.3308  H     
26   H        22.3560   91.4573    1.5308  H     
27   H        25.0881   88.9315    5.2630  H     
28   H        23.8338   87.6843    5.1229  H     
29   H        23.3829   89.3471    5.4926  H     
30   H        25.8310   88.8774   -0.5184  H     
31   H        25.1408   90.3359   -1.1708  H     
32   H        28.0524   90.3470   -0.3444  H     
33   H        27.6093   89.4497   -1.7840  H     
34   H        27.3575   92.4385   -1.3229  H     
35   H        28.3783   91.6139   -2.4607  H     
36   H        25.8086   90.7910   -3.3099  H     
37   H        25.5092   92.3443   -2.6252  H     
38   H        27.8156   92.4494   -4.4804  H     
39   H        26.4344   91.7155   -5.2369  H     
40   H        26.6719   94.4898   -3.9632  H     
41   H        26.4532   94.1194   -5.6665  H     
42   H        24.1480   93.8360   -5.5012  H     
43   H        24.2335   93.1431   -3.9088  H     
44   H        23.0410   95.3572   -4.1387  H     
45   H        24.1559   95.2024   -2.7984  H     
46   H        25.6831   96.7508   -3.6993  H     
47   H        25.1506   96.4901   -5.3452  H     
48   H        23.0725   97.7564   -4.9197  H     
49   H        24.4363   98.7520   -4.4105  H     
50   H        23.4759   97.9013   -3.1995  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    5 1
     3    2    3 1
     4    2    7 1
     5    2    8 1
     6    3    4 1
     7    3    9 2
     8    4    5 2
     9    4   10 1
    10    5    6 1
    11    7   11 1
    12   11   12 1
    13   12   13 1
    14   13   14 1
    15   14   15 1
    16   15   16 1
    17   16   17 1
    18   17   18 1
    19   18   19 1
    20   19   20 1
    21    6   21 1
    22    7   22 1
    23    7   23 1
    24    8   24 1
    25    8   25 1
    26    8   26 1
    27   10   27 1
    28   10   28 1
    29   10   29 1
    30   11   30 1
    31   11   31 1
    32   12   32 1
    33   12   33 1
    34   13   34 1
    35   13   35 1
    36   14   36 1
    37   14   37 1
    38   15   38 1
    39   15   39 1
    40   16   40 1
    41   16   41 1
    42   17   42 1
    43   17   43 1
    44   18   44 1
    45   18   45 1
    46   19   46 1
    47   19   47 1
    48   20   48 1
    49   20   49 1
    50   20   50 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.3903
  Crash		| -3.9137
  Polar		| 0.7568
  FragIndex	| 1
  FragRMSD	| 0.630