@<TRIPOS>MOLECULE
BindingDB_50195212
 51 55 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        12.6117   -1.3885   12.1038  C     
2    C        12.0849   -0.3555   11.3030  C     
3    C        12.8912    0.2717   10.3353  C     
4    C        13.9486   -1.7981   11.9356  C     
5    C        14.7693   -1.1741   10.9687  C     
6    C        14.2290   -0.1370   10.1669  C     
7    N        15.0351    0.4527    9.2343  N     
8    C        16.3052    0.0940    9.0654  C     
9    C        16.8831   -0.9131    9.8275  C     
10   C        16.1064   -1.5298   10.7563  C     
11   O        16.8893    0.6501    8.1475  O     
12   C        18.2238   -1.2909    9.6368  C     
13   N        19.2052   -0.5222    9.1015  N     
14   C        18.7985   -2.5403    9.9109  C     
15   C        20.1226   -2.4946    9.5007  C     
16   C        20.3457   -1.2190    8.9962  C     
17   C        21.6053   -0.8551    8.4919  C     
18   C        22.6293   -1.8267    8.4605  C     
19   C        22.4034   -3.1417    8.9472  C     
20   C        21.1376   -3.4641    9.4985  C     
21   C        23.4530   -4.1912    8.8729  C     
22   N        23.0316   -5.3467    8.0074  N     
23   C        22.9507   -5.0450    6.5354  C     
24   C        24.3359   -4.9848    5.8296  C     
25   C        25.1683   -6.2628    6.1113  C     
26   C        25.2441   -6.5688    7.6291  C     
27   C        23.8208   -6.5974    8.2561  C     
28   Br       11.5318   -2.2219   13.3671  Br    
29   H        11.1149   -0.0596   11.4225  H     
30   H        12.4962    1.0214    9.7605  H     
31   H        14.3212   -2.5457   12.5260  H     
32   H        14.6611    1.1427    8.6655  H     
33   H        16.4954   -2.2334   11.3391  H     
34   H        19.1163    0.4060    8.8333  H     
35   H        18.3307   -3.3625   10.2985  H     
36   H        21.7692    0.0877    8.1336  H     
37   H        23.5354   -1.5707    8.0641  H     
38   H        20.9500   -4.3947    9.8766  H     
39   H        24.4009   -3.7791    8.5168  H     
40   H        23.6231   -4.5306    9.8984  H     
41   H        22.0700   -5.5699    8.2967  H     
42   H        22.3504   -5.8220    6.0535  H     
43   H        22.4228   -4.1040    6.3598  H     
44   H        24.1963   -4.8822    4.7487  H     
45   H        24.8890   -4.1074    6.1766  H     
46   H        24.7172   -7.1139    5.5922  H     
47   H        26.1821   -6.1263    5.7212  H     
48   H        25.7286   -7.5379    7.7782  H     
49   H        25.8431   -5.8026    8.1293  H     
50   H        23.9052   -6.7877    9.3310  H     
51   H        23.2646   -7.4438    7.8407  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    4 1
     3    1   28 1
     4    2    3 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    8   11 2
    13    9   10 2
    14    9   12 1
    15   12   13 1
    16   12   14 2
    17   13   16 1
    18   14   15 1
    19   15   16 2
    20   15   20 1
    21   16   17 1
    22   17   18 2
    23   18   19 1
    24   19   20 2
    25   19   21 1
    26   21   22 1
    27   22   23 1
    28   22   27 1
    29   23   24 1
    30   24   25 1
    31   25   26 1
    32   26   27 1
    33    2   29 1
    34    3   30 1
    35    4   31 1
    36    7   32 1
    37   10   33 1
    38   13   34 1
    39   14   35 1
    40   17   36 1
    41   18   37 1
    42   20   38 1
    43   21   39 1
    44   21   40 1
    45   22   41 1
    46   23   42 1
    47   23   43 1
    48   24   44 1
    49   24   45 1
    50   25   46 1
    51   25   47 1
    52   26   48 1
    53   26   49 1
    54   27   50 1
    55   27   51 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.2981
  Crash		| -1.0749
  Polar		| 4.0480
  FragIndex	| 1
  FragRMSD	| 0.806