@<TRIPOS>MOLECULE
BindingDB_13806
 22 23 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        22.1420   31.0417   17.1376  C     
2    C        23.2302   30.1611   17.0620  C     
3    C        24.2849   30.2157   18.0120  C     
4    C        24.2880   31.2242   19.0390  C     
5    C        23.1842   32.1233   19.0593  C     
6    C        22.1085   32.0186   18.1466  C     
7    O        23.2827   29.2503   16.0522  O     
8    C        25.3179   31.3402   19.9808  C     
9    C        26.5968   30.9783   19.8319  C     
10   S        25.0779   31.8614   21.5786  S     
11   O        24.2902   30.8182   22.4819  O     
12   O        24.9308   33.4350   21.8275  O     
13   N        26.6844   31.6009   21.9637  N     
14   C        27.3694   31.2090   20.9254  C     
15   O        28.5764   30.9615   20.9765  O     
16   H        21.4004   30.9889   16.4710  H     
17   H        25.0224   29.5092   17.9715  H     
18   H        23.1479   32.8918   19.7588  H     
19   H        21.3223   32.6657   18.2176  H     
20   H        23.8116   28.4780   16.3919  H     
21   H        26.9749   30.5760   19.0198  H     
22   H        27.0628   31.8145   22.8222  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 2
     3    2    3 2
     4    2    7 1
     5    3    4 1
     6    4    5 2
     7    4    8 1
     8    5    6 1
     9    8    9 2
    10    8   10 1
    11    9   14 1
    12   10   11 2
    13   10   12 2
    14   10   13 1
    15   13   14 1
    16   14   15 2
    17    1   16 1
    18    3   17 1
    19    5   18 1
    20    6   19 1
    21    7   20 1
    22    9   21 1
    23   13   22 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.7008
  Crash		| -2.6102
  Polar		| 5.1332
  FragIndex	| 1
  FragRMSD	| 0.661