@<TRIPOS>MOLECULE
BindingDB_26444
 49 50 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        24.2439   -3.5657   20.8869  C     
2    C        24.4221   -4.8413   20.1496  C     
3    O        25.1189   -5.8683   20.6811  O     
4    O        24.1310   -4.9169   18.8326  O     
5    C        24.6496   -2.3089   20.0631  C     
6    C        26.1555   -2.2764   19.6505  C     
7    C        26.9207   -1.1504   20.2150  C     
8    O        27.4983   -0.2509   19.3845  O     
9    O        27.2625   -1.1207   21.5218  O     
10   N        22.9343   -3.4589   21.4499  N     
11   S        21.4881   -4.0200   20.7917  S     
12   O        21.2405   -5.5159   21.2624  O     
13   O        21.5957   -4.0877   19.1971  O     
14   C        20.1153   -3.0038   21.1187  C     
15   C        18.9386   -0.8770   20.8516  C     
16   C        18.8595    0.4553   20.4201  C     
17   C        17.7387    1.1953   20.6227  C     
18   C        16.6467    0.6765   21.2671  C     
19   C        16.6546   -0.6146   21.6862  C     
20   C        17.7830   -1.4340   21.4801  C     
21   C        17.8223   -2.7611   21.9468  C     
22   C        18.9749   -3.5339   21.7803  C     
23   C        20.0951   -1.6648   20.6919  C     
24   C        14.6135    1.8598   20.8828  C     
25   O        15.7060    1.5091   21.7646  O     
26   C        13.4304    0.8443   20.9482  C     
27   C        12.0639    1.5261   20.6764  C     
28   C        10.8931    0.8973   21.4768  C     
29   H        24.9131   -3.6024   21.7453  H     
30   H        24.0488   -2.2676   19.1545  H     
31   H        24.4131   -1.4064   20.6297  H     
32   H        26.6646   -3.1981   19.9435  H     
33   H        26.2219   -2.2255   18.5599  H     
34   H        22.8789   -3.0984   22.3426  H     
35   H        19.6397    0.8985   19.9924  H     
36   H        17.7120    2.1474   20.3227  H     
37   H        15.8594   -0.9734   22.1800  H     
38   H        17.0101   -3.1759   22.4119  H     
39   H        18.9760   -4.5000   22.1062  H     
40   H        20.9163   -1.2536   20.2563  H     
41   H        14.2302    2.8200   21.2494  H     
42   H        14.9535    2.0032   19.8441  H     
43   H        13.5952    0.0330   20.2283  H     
44   H        13.3966    0.4110   21.9519  H     
45   H        12.1381    2.5791   20.9618  H     
46   H        11.8305    1.4825   19.6071  H     
47   H        10.6747   -0.0998   21.0973  H     
48   H         9.9998    1.5208   21.3715  H     
49   H        11.1318    0.8268   22.5443  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   25 1
    23   19   20 1
    24   20   21 2
    25   21   22 1
    26   24   25 1
    27   24   26 1
    28   26   27 1
    29   27   28 1
    30    1   29 1
    31    5   30 1
    32    5   31 1
    33    6   32 1
    34    6   33 1
    35   10   34 1
    36   16   35 1
    37   17   36 1
    38   19   37 1
    39   21   38 1
    40   22   39 1
    41   23   40 1
    42   24   41 1
    43   24   42 1
    44   26   43 1
    45   26   44 1
    46   27   45 1
    47   27   46 1
    48   28   47 1
    49   28   48 1
    50   28   49 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.4545
  Crash		| -0.7974
  Polar		| 5.5946
  FragIndex	| 1
  FragRMSD	| 0.764