@<TRIPOS>MOLECULE
BindingDB_36597
 58 60 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        17.7945   28.6016   18.5684  C     
2    C        18.1177   27.9648   19.9514  C     
3    C        16.8768   27.3056   20.5676  C     
4    C        15.6615   28.2637   20.6098  C     
5    C        15.2880   28.8346   19.2061  C     
6    C        16.4993   29.5091   18.4406  C     
7    O        18.2978   27.9619   17.3867  O     
8    O        14.2036   29.7989   19.2418  O     
9    C        16.0521   29.8969   16.9617  C     
10   C        15.9550   31.3416   16.3977  C     
11   C        16.3915   32.7069   17.0104  C     
12   C        17.8433   32.8824   17.1624  C     
13   C        18.6814   33.5586   16.3411  C     
14   C        20.1097   33.5400   16.6645  C     
15   C        18.2124   34.2951   15.1790  C     
16   C        13.0178   29.4999   20.0005  C     
17   O        17.0792   30.4832   16.1464  O     
18   C        15.2564   28.8543   16.1275  C     
19   O        15.8453   29.3757   21.4981  O     
20   C        19.0909   29.0444   17.8870  C     
21   O        16.8047   30.6884   19.1757  O     
22   C        15.2653   29.5361   22.7239  C     
23   O        14.5172   28.5383   23.2742  O     
24   C        15.2764   30.8438   23.4107  C     
25   C        15.6893   32.0268   22.4923  C     
26   C        15.7312   33.3855   23.2536  C     
27   Cl       16.7164   34.5781   22.4000  Cl    
28   H        18.9009   27.2041   19.8600  H     
29   H        18.4697   28.7549   20.6239  H     
30   H        16.6234   26.4151   19.9857  H     
31   H        17.1171   26.9730   21.5820  H     
32   H        14.8138   27.6471   20.9525  H     
33   H        14.9520   27.9747   18.6275  H     
34   H        15.4067   31.4436   15.4585  H     
35   H        15.9677   33.5058   16.3959  H     
36   H        15.9284   32.8619   17.9859  H     
37   H        18.2595   32.3495   17.8886  H     
38   H        20.2698   33.9412   17.6714  H     
39   H        20.7169   34.1290   15.9695  H     
40   H        20.4774   32.5109   16.6297  H     
41   H        17.6554   33.6312   14.5200  H     
42   H        19.0070   34.7423   14.6033  H     
43   H        17.5498   35.0978   15.4949  H     
44   H        12.6624   28.4842   19.8114  H     
45   H        12.2572   30.2185   19.7306  H     
46   H        13.2180   29.6228   21.0610  H     
47   H        15.3112   29.0619   15.0546  H     
48   H        14.2000   28.8611   16.4474  H     
49   H        15.6953   27.8727   16.3151  H     
50   H        19.1040   29.9038   17.2395  H     
51   H        20.0474   28.7336   18.3104  H     
52   H        17.7762   30.7389   19.1543  H     
53   H        14.2548   31.0203   23.7851  H     
54   H        15.9557   30.7934   24.2732  H     
55   H        16.6865   31.8258   22.0748  H     
56   H        14.9698   32.0908   21.6646  H     
57   H        14.7032   33.7789   23.3338  H     
58   H        16.1427   33.2491   24.2693  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 1
     3    1    7 1
     4    1   20 1
     5    2    3 1
     6    3    4 1
     7    4    5 1
     8    4   19 1
     9    5    6 1
    10    5    8 1
    11    6    9 1
    12    6   21 1
    13    7   20 1
    14    8   16 1
    15    9   10 1
    16    9   17 1
    17    9   18 1
    18   10   11 1
    19   10   17 1
    20   11   12 1
    21   12   13 2
    22   13   14 1
    23   13   15 1
    24   19   22 1
    25   22   23 2
    26   22   24 1
    27   24   25 1
    28   25   26 1
    29   26   27 1
    30    2   28 1
    31    2   29 1
    32    3   30 1
    33    3   31 1
    34    4   32 1
    35    5   33 1
    36   10   34 1
    37   11   35 1
    38   11   36 1
    39   12   37 1
    40   14   38 1
    41   14   39 1
    42   14   40 1
    43   15   41 1
    44   15   42 1
    45   15   43 1
    46   16   44 1
    47   16   45 1
    48   16   46 1
    49   18   47 1
    50   18   48 1
    51   18   49 1
    52   20   50 1
    53   20   51 1
    54   21   52 1
    55   24   53 1
    56   24   54 1
    57   25   55 1
    58   25   56 1
    59   26   57 1
    60   26   58 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.0410
  Crash		| -3.1894
  Polar		| 0.9168
  FragIndex	| 1
  FragRMSD	| 1.117