@<TRIPOS>MOLECULE
BindingDB_13422
 42 44 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        24.0615   30.2296   19.8812  C     
2    C        23.6792   28.8770   19.9470  C     
3    C        22.3753   28.4728   19.6226  C     
4    C        21.4528   29.4432   19.1870  C     
5    C        23.1383   31.2386   19.4884  C     
6    C        21.8333   30.8080   19.1427  C     
7    C        21.1190   33.0713   18.9629  C     
8    O        20.8877   31.7370   18.8499  O     
9    O        20.0791   33.8765   18.6479  O     
10   O        22.0911   27.1501   19.8351  O     
11   O        20.5414   26.0420   17.8365  O     
12   O        20.8453   24.6969   20.1977  O     
13   S        20.7080   26.2427   19.5069  S     
14   C        23.4015   32.6373   19.4946  C     
15   C        24.4340   34.9208   21.5638  C     
16   C        24.9936   33.5157   21.2154  C     
17   C        24.7745   33.1266   19.7241  C     
18   C        22.3730   33.5321   19.3866  C     
19   C        22.5169   34.9577   19.7620  C     
20   C        22.9276   35.1500   21.2571  C     
21   N        19.2803   26.9376   20.0644  N     
22   C        18.0532   26.4761   19.4734  C     
23   C        19.3055   27.8502   21.1742  C     
24   H        25.0108   30.4449   20.1800  H     
25   H        24.3711   28.1836   20.2584  H     
26   H        20.4983   29.1874   18.9581  H     
27   H        24.5998   35.0953   22.6372  H     
28   H        25.0170   35.6725   21.0250  H     
29   H        26.0651   33.5198   21.4249  H     
30   H        24.5363   32.7648   21.8692  H     
31   H        25.5344   32.4029   19.4384  H     
32   H        25.0005   33.9830   19.0843  H     
33   H        23.2406   35.4505   19.1113  H     
34   H        21.5860   35.5081   19.6255  H     
35   H        22.3225   34.4940   21.8960  H     
36   H        22.6909   36.1808   21.5497  H     
37   H        18.0336   26.7248   18.4110  H     
38   H        17.1761   26.9264   19.9344  H     
39   H        17.9676   25.3900   19.5710  H     
40   H        19.7297   27.3360   22.0375  H     
41   H        18.3155   28.2191   21.4358  H     
42   H        19.9233   28.7210   20.9290  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    5 1
     3    2    3 1
     4    3    4 2
     5    3   10 1
     6    4    6 1
     7    5    6 2
     8    5   14 1
     9    6    8 1
    10    7    8 1
    11    7    9 2
    12    7   18 1
    13   10   13 1
    14   11   13 2
    15   12   13 2
    16   13   21 1
    17   14   17 1
    18   14   18 2
    19   15   16 1
    20   15   20 1
    21   16   17 1
    22   18   19 1
    23   19   20 1
    24   21   22 1
    25   21   23 1
    26    1   24 1
    27    2   25 1
    28    4   26 1
    29   15   27 1
    30   15   28 1
    31   16   29 1
    32   16   30 1
    33   17   31 1
    34   17   32 1
    35   19   33 1
    36   19   34 1
    37   20   35 1
    38   20   36 1
    39   22   37 1
    40   22   38 1
    41   22   39 1
    42   23   40 1
    43   23   41 1
    44   23   42 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.0243
  Crash		| -2.4092
  Polar		| 2.8850
  FragIndex	| 1
  FragRMSD	| 1.196