@<TRIPOS>MOLECULE
BindingDB_24135
 42 44 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        23.9384   79.6534   46.9778  C     
2    C        23.3590   79.8950   45.7206  C     
3    C        22.3251   80.8367   45.5942  C     
4    C        21.8557   81.5161   46.7299  C     
5    C        23.5268   80.3756   48.1266  C     
6    C        22.4408   81.2892   47.9968  C     
7    C        24.1804   80.1163   49.4600  C     
8    C        21.8697   81.9470   49.2008  C     
9    C        23.6458   81.0438   50.6155  C     
10   N        22.9261   82.2140   50.1483  N     
11   C        25.6873   80.0498   49.4916  C     
12   C        28.5199   79.8127   49.6190  C     
13   C        27.9216   80.5697   48.5982  C     
14   C        26.5213   80.6869   48.5380  C     
15   C        26.3175   79.2995   50.5187  C     
16   C        27.7199   79.1758   50.5838  C     
17   C        23.1100   83.4333   50.6809  C     
18   O        22.0959   84.0670   50.9519  O     
19   N        24.3044   84.0006   50.9253  N     
20   C        25.4757   83.6385   50.1633  C     
21   C        24.4688   85.1241   51.8228  C     
22   O        28.3241   78.4898   51.5869  O     
23   Br       21.5494   81.1643   43.9361  Br    
24   H        24.6807   78.9537   47.0481  H     
25   H        23.6879   79.3835   44.8995  H     
26   H        21.0741   82.1687   46.6285  H     
27   H        23.8413   79.0995   49.6917  H     
28   H        21.3394   82.8596   48.9073  H     
29   H        21.1325   81.2741   49.6497  H     
30   H        22.9339   80.4613   51.2110  H     
31   H        24.4391   81.3108   51.3206  H     
32   H        29.5386   79.7299   49.6630  H     
33   H        28.5058   81.0369   47.9006  H     
34   H        26.1159   81.2492   47.7885  H     
35   H        25.7507   78.8354   51.2344  H     
36   H        26.1855   83.1192   50.8079  H     
37   H        25.9581   84.5300   49.7558  H     
38   H        25.2450   83.0018   49.3051  H     
39   H        24.7024   86.0286   51.2568  H     
40   H        25.2891   84.9246   52.5154  H     
41   H        23.5856   85.3308   52.4308  H     
42   H        27.6601   77.8651   51.9499  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    5 1
     3    2    3 1
     4    3    4 2
     5    3   23 1
     6    4    6 1
     7    5    6 2
     8    5    7 1
     9    6    8 1
    10    7    9 1
    11    7   11 1
    12    8   10 1
    13    9   10 1
    14   10   17 1
    15   11   14 2
    16   11   15 1
    17   12   13 2
    18   12   16 1
    19   13   14 1
    20   15   16 2
    21   16   22 1
    22   17   18 2
    23   17   19 am
    24   19   20 1
    25   19   21 1
    26    1   24 1
    27    2   25 1
    28    4   26 1
    29    7   27 1
    30    8   28 1
    31    8   29 1
    32    9   30 1
    33    9   31 1
    34   12   32 1
    35   13   33 1
    36   14   34 1
    37   15   35 1
    38   20   36 1
    39   20   37 1
    40   20   38 1
    41   21   39 1
    42   21   40 1
    43   21   41 1
    44   22   42 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.6198
  Crash		| -0.9044
  Polar		| 1.2995
  FragIndex	| 1
  FragRMSD	| 0.729