@<TRIPOS>MOLECULE
BindingDB_50086942
 54 58 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        54.3509   30.0748   22.3983  C     
2    C        54.7396   28.7650   22.7530  C     
3    N        50.2638   26.4769   29.5939  N     
4    N        50.9589   25.4256   29.4377  N     
5    N        50.3498   24.6081   28.7534  N     
6    O        55.9268   28.4720   22.1638  O     
7    C        53.1520   30.7432   22.7042  C     
8    N        49.2140   25.0578   28.4110  N     
9    C        55.3846   30.5782   21.6067  C     
10   C        49.1190   26.2757   28.9438  C     
11   C        56.3299   29.5563   21.4734  C     
12   C        50.9870   29.9380   26.3020  C     
13   C        52.4383   30.5712   23.8975  C     
14   C        50.3251   29.5388   27.4830  C     
15   C        52.4094   29.9549   26.2949  C     
16   C        53.1159   30.2793   25.1089  C     
17   C        50.6495   27.6284   30.3557  C     
18   C        50.3173   30.3499   25.1204  C     
19   C        51.0386   29.1390   28.5643  C     
20   O        50.3846   28.8916   29.7121  O     
21   C        51.0240   30.6663   23.9500  C     
22   O        52.6376   31.3966   21.8007  O     
23   C        53.0922   29.6502   27.4695  C     
24   C        52.3968   29.2608   28.5760  C     
25   Br       48.4858   29.5614   27.5670  Br    
26   C        53.9466   27.7355   23.4513  C     
27   C        55.6058   31.8229   20.9763  C     
28   C        57.4770   29.7151   20.6873  C     
29   C        54.4256   27.4487   24.9115  C     
30   C        55.5528   26.3970   25.1176  C     
31   C        56.7613   31.9953   20.1844  C     
32   C        57.6806   30.9363   20.0235  C     
33   C        55.7803   25.4353   23.9256  C     
34   H        48.3223   26.9104   28.8578  H     
35   H        54.1452   30.2059   25.1109  H     
36   H        50.0783   27.6163   31.2887  H     
37   H        51.6940   27.5552   30.6469  H     
38   H        49.2992   30.3753   25.0711  H     
39   H        50.4984   30.9224   23.1052  H     
40   H        54.0730   29.7597   27.5370  H     
41   H        52.8998   29.0734   29.3991  H     
42   H        52.8895   28.0074   23.4862  H     
43   H        53.9880   26.7998   22.8599  H     
44   H        54.9337   32.5890   21.0746  H     
45   H        58.1213   28.9330   20.5691  H     
46   H        54.8328   28.4065   25.3485  H     
47   H        53.5532   27.1610   25.4960  H     
48   H        56.4988   26.8974   25.3746  H     
49   H        55.2309   25.7897   25.9783  H     
50   H        56.9264   32.8848   19.7176  H     
51   H        58.5002   31.0600   19.4349  H     
52   H        54.8286   24.9827   23.6249  H     
53   H        56.4644   24.6025   24.2479  H     
54   H        56.2330   25.9679   23.0802  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    7 1
     3    1    9 1
     4    2    6 1
     5    2   26 1
     6    3    4 1
     7    3   10 1
     8    3   17 1
     9    4    5 2
    10    5    8 1
    11    6   11 1
    12    7   13 1
    13    7   22 2
    14    8   10 2
    15    9   11 2
    16    9   27 1
    17   11   28 1
    18   12   14 1
    19   12   15 1
    20   12   18 2
    21   13   16 1
    22   13   21 2
    23   14   19 2
    24   14   25 1
    25   15   16 2
    26   15   23 1
    27   17   20 1
    28   18   21 1
    29   19   20 1
    30   19   24 1
    31   23   24 2
    32   26   29 1
    33   27   31 2
    34   28   32 2
    35   29   30 1
    36   30   33 1
    37   31   32 1
    38   10   34 1
    39   16   35 1
    40   17   36 1
    41   17   37 1
    42   18   38 1
    43   21   39 1
    44   23   40 1
    45   24   41 1
    46   26   42 1
    47   26   43 1
    48   27   44 1
    49   28   45 1
    50   29   46 1
    51   29   47 1
    52   30   48 1
    53   30   49 1
    54   31   50 1
    55   32   51 1
    56   33   52 1
    57   33   53 1
    58   33   54 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.4738
  Crash		| -3.9517
  Polar		| 2.2590
  FragIndex	| 1
  FragRMSD	| 0.932