@<TRIPOS>MOLECULE
BindingDB_50186668
 40 42 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        28.0218   45.3918   15.9016  C     
2    C        27.8611   43.9946   15.8343  C     
3    C        28.1211   43.2166   16.9811  C     
4    C        28.4670   45.9973   17.0894  C     
5    C        28.7729   45.2198   18.2310  C     
6    C        28.5951   43.8134   18.1719  C     
7    C        28.9084   42.9609   19.3439  C     
8    N        29.8775   43.5756   20.2751  N     
9    C        29.6106   44.9786   20.6741  C     
10   C        29.3482   45.8910   19.4298  C     
11   C        28.5335   45.0589   21.7923  C     
12   S        27.3961   43.2288   14.3398  S     
13   N        27.7892   44.0400   12.9123  N     
14   O        28.1375   41.8266   14.2299  O     
15   O        25.8650   42.7980   14.3552  O     
16   C        26.9450   44.7996   12.1584  C     
17   C        25.8753   45.5651   12.6836  C     
18   C        25.0492   46.3265   11.8357  C     
19   C        25.2714   46.3275   10.4456  C     
20   C        26.3325   45.5703    9.9138  C     
21   C        27.1705   44.8277   10.7655  C     
22   Cl       24.2709   47.2353    9.4252  Cl    
23   F        28.5815   46.2758   22.4292  F     
24   F        27.2617   44.8902   21.3075  F     
25   H        27.8359   45.9772   15.0840  H     
26   H        27.9967   42.2009   16.9405  H     
27   H        28.5908   47.0128   17.1064  H     
28   H        27.9831   42.7263   19.8715  H     
29   H        29.3477   42.0177   19.0142  H     
30   H        29.9007   42.9921   21.1133  H     
31   H        30.8007   43.5439   19.8363  H     
32   H        30.5416   45.3210   21.1384  H     
33   H        30.3029   46.3198   19.1165  H     
34   H        28.7011   46.7241   19.7141  H     
35   H        28.7237   44.2812   22.5385  H     
36   H        28.6688   43.8580   12.5392  H     
37   H        25.6969   45.5907   13.6897  H     
38   H        24.2886   46.8813   12.2380  H     
39   H        26.4975   45.5497    8.9046  H     
40   H        27.9366   44.2843   10.3544  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    4 1
     3    2    3 1
     4    2   12 1
     5    3    6 2
     6    4    5 2
     7    5    6 1
     8    5   10 1
     9    6    7 1
    10    7    8 1
    11    8    9 1
    12    9   10 1
    13    9   11 1
    14   11   23 1
    15   11   24 1
    16   12   13 1
    17   12   14 2
    18   12   15 2
    19   13   16 1
    20   16   17 2
    21   16   21 1
    22   17   18 1
    23   18   19 2
    24   19   20 1
    25   19   22 1
    26   20   21 2
    27    1   25 1
    28    3   26 1
    29    4   27 1
    30    7   28 1
    31    7   29 1
    32    8   30 1
    33    8   31 1
    34    9   32 1
    35   10   33 1
    36   10   34 1
    37   11   35 1
    38   13   36 1
    39   17   37 1
    40   18   38 1
    41   20   39 1
    42   21   40 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.8286
  Crash		| -0.7928
  Polar		| 4.0780
  FragIndex	| 1
  FragRMSD	| 0.386