@<TRIPOS>MOLECULE
BindingDB_11444
 38 41 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        11.2236   -9.9480   11.8182  C     
2    C        11.7058   -9.2001   10.7916  C     
3    C        12.9440   -8.5931   10.8930  C     
4    C        13.2603   -9.5712   12.9691  C     
5    C        13.8528   -9.9601   14.1538  C     
6    C        12.9088  -10.7775   14.7525  C     
7    N        12.0368  -10.1459   12.8906  N     
8    N        11.8292  -10.8632   13.9568  N     
9    N        13.7007   -8.7849   11.9682  N     
10   N        10.0633  -10.5446   11.8041  N     
11   C         8.9344  -10.3599   10.9896  C     
12   C         8.6159  -11.5179   10.1013  C     
13   C         7.3663  -12.4030    8.1967  C     
14   C         7.6808  -11.3317    9.0526  C     
15   C         9.1718  -12.8115   10.2746  C     
16   C         8.8183  -13.8508    9.3974  C     
17   N         7.9401  -13.6150    8.3908  N     
18   C        13.4432   -7.7693    9.9020  C     
19   C        13.7478   -8.2924    8.6233  C     
20   C        14.2216   -7.4489    7.6065  C     
21   C        14.3888   -6.0737    7.8601  C     
22   C        14.0815   -5.5415    9.1213  C     
23   C        13.6230   -6.3831   10.1479  C     
24   Br       14.6446   -8.1419    5.9338  Br    
25   H        11.1702   -9.0786    9.9639  H     
26   H        14.7791   -9.7153   14.5129  H     
27   H        13.0082  -11.2430   15.6514  H     
28   H         9.9428  -11.1964   12.4610  H     
29   H         8.0738  -10.2226   11.6494  H     
30   H         9.0134   -9.4449   10.4052  H     
31   H         6.7113  -12.2725    7.4256  H     
32   H         7.2437  -10.4234    8.8948  H     
33   H         9.8332  -13.0068   11.0263  H     
34   H         9.2205  -14.7830    9.5056  H     
35   H        13.6137   -9.2894    8.4243  H     
36   H        14.7395   -5.4656    7.1221  H     
37   H        14.1879   -4.5390    9.2968  H     
38   H        13.3731   -5.9707   11.0551  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    7 1
     3    1   10 1
     4    2    3 1
     5    3    9 2
     6    3   18 1
     7    4    5 2
     8    4    7 1
     9    4    9 1
    10    5    6 1
    11    6    8 2
    12    7    8 1
    13   10   11 1
    14   11   12 1
    15   12   14 1
    16   12   15 2
    17   13   14 2
    18   13   17 1
    19   15   16 1
    20   16   17 2
    21   18   19 2
    22   18   23 1
    23   19   20 1
    24   20   21 2
    25   20   24 1
    26   21   22 1
    27   22   23 2
    28    2   25 1
    29    5   26 1
    30    6   27 1
    31   10   28 1
    32   11   29 1
    33   11   30 1
    34   13   31 1
    35   14   32 1
    36   15   33 1
    37   16   34 1
    38   19   35 1
    39   21   36 1
    40   22   37 1
    41   23   38 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.2655
  Crash		| -0.7165
  Polar		| 3.0057
  FragIndex	| 1
  FragRMSD	| 0.176