@<TRIPOS>MOLECULE
BindingDB_26452
 56 58 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        24.5939   -3.9572   20.8154  C     
2    C        24.8168   -5.0533   19.8459  C     
3    O        25.3341   -6.2227   20.2831  O     
4    O        24.4175   -4.9716   18.5559  O     
5    C        24.8316   -2.5245   20.2514  C     
6    C        26.2265   -2.3303   19.5618  C     
7    C        26.9794   -1.1458   20.0195  C     
8    O        27.5086   -1.1158   21.2691  O     
9    O        27.2727   -0.1497   19.1563  O     
10   N        23.3287   -4.0571   21.4857  N     
11   S        21.8868   -4.6986   20.8825  S     
12   O        21.6345   -6.1258   21.5417  O     
13   O        21.9907   -5.0069   19.3204  O     
14   C        20.5216   -3.6251   21.0313  C     
15   C        19.6115   -1.3557   20.8726  C     
16   C        19.7671    0.0187   20.6564  C     
17   C        18.7034    0.8397   20.6972  C     
18   C        17.4446    0.3553   20.9459  C     
19   C        17.2440   -0.9633   21.1874  C     
20   C        18.3142   -1.8621   21.1613  C     
21   C        18.1395   -3.2437   21.3875  C     
22   C        19.2360   -4.1192   21.3284  C     
23   C        20.7020   -2.2456   20.7997  C     
24   O        16.4038    1.1947   20.9546  O     
25   C        16.0837    1.7690   19.6657  C     
26   C        14.5854    2.1472   19.6233  C     
27   C        13.6984    0.8907   19.3869  C     
28   C        12.7335    0.4756   20.4321  C     
29   C        13.1400   -0.5460   21.3243  C     
30   C        12.2724   -1.0206   22.3216  C     
31   C        10.9823   -0.4807   22.4320  C     
32   C        10.5694    0.5514   21.5805  C     
33   C        11.4522    1.0458   20.5997  C     
34   H        25.3451   -4.0918   21.5955  H     
35   H        24.0432   -2.2921   19.5252  H     
36   H        24.7220   -1.8110   21.0766  H     
37   H        26.8718   -3.2002   19.7304  H     
38   H        26.0761   -2.2573   18.4761  H     
39   H        23.2566   -3.5623   22.3193  H     
40   H        20.6652    0.4016   20.4649  H     
41   H        18.8255    1.8171   20.5304  H     
42   H        16.3220   -1.2971   21.3578  H     
43   H        17.2099   -3.6238   21.5908  H     
44   H        19.0871   -5.1153   21.4922  H     
45   H        21.6316   -1.8920   20.5662  H     
46   H        16.6925    2.6660   19.5216  H     
47   H        16.2745    1.0943   18.8225  H     
48   H        14.2939    2.6107   20.5729  H     
49   H        14.4354    2.8700   18.8196  H     
50   H        13.1211    1.0484   18.4728  H     
51   H        14.3710    0.0393   19.2197  H     
52   H        14.0720   -0.9703   21.2448  H     
53   H        12.5795   -1.7475   22.9687  H     
54   H        10.3503   -0.8431   23.1368  H     
55   H         9.6310    0.9546   21.6780  H     
56   H        11.1172    1.7984   20.0046  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    5 1
     3    1   10 1
     4    2    3 2
     5    2    4 1
     6    5    6 1
     7    6    7 1
     8    7    8 2
     9    7    9 1
    10   10   11 1
    11   11   12 2
    12   11   13 2
    13   11   14 1
    14   14   22 2
    15   14   23 1
    16   15   16 1
    17   15   20 1
    18   15   23 2
    19   16   17 2
    20   17   18 1
    21   18   19 2
    22   18   24 1
    23   19   20 1
    24   20   21 2
    25   21   22 1
    26   24   25 1
    27   25   26 1
    28   26   27 1
    29   27   28 1
    30   28   29 1
    31   28   33 2
    32   29   30 2
    33   30   31 1
    34   31   32 2
    35   32   33 1
    36    1   34 1
    37    5   35 1
    38    5   36 1
    39    6   37 1
    40    6   38 1
    41   10   39 1
    42   16   40 1
    43   17   41 1
    44   19   42 1
    45   21   43 1
    46   22   44 1
    47   23   45 1
    48   25   46 1
    49   25   47 1
    50   26   48 1
    51   26   49 1
    52   27   50 1
    53   27   51 1
    54   29   52 1
    55   30   53 1
    56   31   54 1
    57   32   55 1
    58   33   56 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.6335
  Crash		| -3.0647
  Polar		| 5.9419
  FragIndex	| 1
  FragRMSD	| 1.036