@<TRIPOS>MOLECULE
BindingDB_11432
 58 61 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         1.7873   64.5219    7.0990  C     
2    C         1.2913   63.4023    7.6878  C     
3    C         0.1980   63.4664    8.5568  C     
4    C         0.0890   65.7785    8.1661  C     
5    C        -0.3399   67.0936    8.2100  C     
6    C         0.4973   67.7650    7.3369  C     
7    N         2.8318   64.4996    6.2521  N     
8    C         3.8843   63.6359    6.1954  C     
9    C         4.6501   63.6639    5.0050  C     
10   C         4.2876   62.7561    7.2293  C     
11   C         5.3486   61.8458    7.0442  C     
12   C         6.0452   61.8235    5.8080  C     
13   C         5.7145   62.7604    4.8110  C     
14   S         7.3186   60.6683    5.5273  S     
15   O         7.5246   60.5010    3.9558  O     
16   O         8.7202   61.3234    5.9281  O     
17   N         7.2430   59.1164    6.2314  N     
18   C         6.9847   58.9966    7.6392  C     
19   C         6.9972   57.9830    5.3728  C     
20   N         1.1365   65.6977    7.3089  N     
21   N        -0.3841   64.6784    8.7991  N     
22   N         1.3728   66.8742    6.8020  N     
23   N        -0.2421   62.3153    9.1056  N     
24   C        -1.3693   62.0344    9.9590  C     
25   C        -2.0297   63.2161   10.7346  C     
26   C        -0.9494   60.9117   10.9520  C     
27   C        -2.1197   60.4416   11.8609  C     
28   C        -2.7612   61.6342   12.6206  C     
29   C        -3.1991   62.7444   11.6314  C     
30   N        -3.9230   61.1923   13.4017  N     
31   Br       -1.7385   67.7624    9.2444  Br    
32   H         1.6709   62.5122    7.4681  H     
33   H         0.4572   68.7660    7.1282  H     
34   H         2.8281   65.2015    5.5768  H     
35   H         4.4006   64.3109    4.2460  H     
36   H         3.8314   62.7720    8.1463  H     
37   H         5.6102   61.2453    7.8167  H     
38   H         6.2334   62.7979    3.9284  H     
39   H         7.3554   59.8607    8.1979  H     
40   H         7.4930   58.1140    8.0416  H     
41   H         5.9125   58.8951    7.8014  H     
42   H         5.9761   58.0226    4.9614  H     
43   H         7.1171   57.0387    5.9257  H     
44   H         7.7193   57.9753    4.5512  H     
45   H         0.2404   61.5184    8.8172  H     
46   H        -2.1264   61.6091    9.3011  H     
47   H        -1.2790   63.7208   11.3453  H     
48   H        -2.4521   63.9371   10.0376  H     
49   H        -0.5877   60.0463   10.3885  H     
50   H        -0.1285   61.2681   11.5870  H     
51   H        -2.8782   59.9447   11.2443  H     
52   H        -1.7391   59.7133   12.5825  H     
53   H        -2.0278   62.0519   13.3167  H     
54   H        -3.5853   63.6012   12.1841  H     
55   H        -4.0028   62.3680   10.9878  H     
56   H        -4.6279   60.8056   12.7724  H     
57   H        -4.3175   61.9996   13.8878  H     
58   H        -3.6404   60.4790   14.0812  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    7 1
     3    1   20 1
     4    2    3 1
     5    3   21 2
     6    3   23 1
     7    4    5 2
     8    4   20 1
     9    4   21 1
    10    5    6 1
    11    5   31 1
    12    6   22 2
    13    7    8 1
    14    8    9 1
    15    8   10 2
    16    9   13 2
    17   10   11 1
    18   11   12 2
    19   12   13 1
    20   12   14 1
    21   14   15 2
    22   14   16 2
    23   14   17 1
    24   17   18 1
    25   17   19 1
    26   20   22 1
    27   24   23 1
    28   24   25 1
    29   24   26 1
    30   25   29 1
    31   26   27 1
    32   27   28 1
    33   28   29 1
    34   28   30 1
    35    2   32 1
    36    6   33 1
    37    7   34 1
    38    9   35 1
    39   10   36 1
    40   11   37 1
    41   13   38 1
    42   18   39 1
    43   18   40 1
    44   18   41 1
    45   19   42 1
    46   19   43 1
    47   19   44 1
    48   23   45 1
    49   24   46 1
    50   25   47 1
    51   25   48 1
    52   26   49 1
    53   26   50 1
    54   27   51 1
    55   27   52 1
    56   28   53 1
    57   29   54 1
    58   29   55 1
    59   30   56 1
    60   30   57 1
    61   30   58 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.6348
  Crash		| -1.7484
  Polar		| 2.6705
  FragIndex	| 1
  FragRMSD	| 0.931