@<TRIPOS>MOLECULE
BindingDB_50180122
 53 53 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    S        22.9944   89.5449    0.7566  S     
2    C        24.1597   90.6187    1.6444  C     
3    C        24.3729   89.9315    2.9080  C     
4    C        23.7535   88.7507    3.0657  C     
5    C        23.0141   88.4084    2.0084  C     
6    O        22.3400   87.2741    1.8509  O     
7    C        25.4788   90.7590    0.7698  C     
8    C        23.4052   91.9599    1.9339  C     
9    O        24.9270   90.4986    3.8423  O     
10   C        23.8036   87.9505    4.2759  C     
11   C        25.2686   91.7938   -0.3831  C     
12   C        26.3026   91.9023   -1.5248  C     
13   C        26.5037   90.6597   -2.4329  C     
14   C        27.3544   90.9513   -3.7067  C     
15   C        26.7255   91.7944   -4.8623  C     
16   C        26.1363   93.1578   -4.4162  C     
17   C        25.7363   94.1990   -5.4892  C     
18   C        25.5244   95.6128   -4.8729  C     
19   C        24.2175   95.7908   -4.0434  C     
20   C        24.0012   97.2413   -3.5592  C     
21   C        26.7600   91.0753    1.6027  C     
22   H        22.2112   86.8929    2.7442  H     
23   H        25.6738   89.7926    0.2963  H     
24   H        22.9980   92.3987    1.0230  H     
25   H        24.0768   92.6872    2.3917  H     
26   H        22.5628   91.8019    2.6141  H     
27   H        24.5275   88.3241    5.0044  H     
28   H        24.0650   86.9161    4.0405  H     
29   H        22.8195   87.9762    4.7400  H     
30   H        24.3035   91.6133   -0.8637  H     
31   H        25.2122   92.7854    0.0706  H     
32   H        25.9137   92.7027   -2.1370  H     
33   H        27.2670   92.2356   -1.1399  H     
34   H        27.0243   89.9043   -1.8401  H     
35   H        25.5378   90.2376   -2.7248  H     
36   H        28.2902   91.4270   -3.3986  H     
37   H        27.6215   89.9841   -4.1436  H     
38   H        27.5119   91.9869   -5.5997  H     
39   H        25.9499   91.1950   -5.3510  H     
40   H        25.2275   92.9286   -3.8558  H     
41   H        26.8631   93.6384   -3.7499  H     
42   H        26.5281   94.2669   -6.2351  H     
43   H        24.8206   93.8760   -5.9940  H     
44   H        26.3760   95.8305   -4.2235  H     
45   H        25.5381   96.3476   -5.6769  H     
46   H        23.3528   95.4840   -4.6396  H     
47   H        24.2539   95.1525   -3.1586  H     
48   H        24.8979   97.6197   -3.0692  H     
49   H        23.1855   97.2684   -2.8353  H     
50   H        23.7536   97.8898   -4.3995  H     
51   H        26.6040   91.9383    2.2459  H     
52   H        27.6252   91.2676    0.9691  H     
53   H        27.0208   90.2173    2.2208  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    7   21 1
    13   11   12 1
    14   12   13 1
    15   13   14 1
    16   14   15 1
    17   15   16 1
    18   16   17 1
    19   17   18 1
    20   18   19 1
    21   19   20 1
    22    6   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
    51   21   51 1
    52   21   52 1
    53   21   53 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.2562
  Crash		| -7.2976
  Polar		| 1.9618
  FragIndex	| 1
  FragRMSD	| 0.475