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


@<TRIPOS>ATOM
1    C        24.7220   29.1463   28.2702  C     
2    C        25.2804   28.1379   27.5597  C     
3    C        26.3595   28.3322   26.7084  C     
4    C        26.4547   30.5523   27.4962  C     
5    C        26.8470   31.8651   27.6629  C     
6    C        25.9239   32.4002   28.5487  C     
7    N        23.6437   28.9582   29.0583  N     
8    C        22.6092   28.0793   28.9136  C     
9    C        21.8094   27.8089   30.0485  C     
10   C        22.2782   27.4262   27.6998  C     
11   C        21.2474   26.4760   27.6410  C     
12   C        20.5048   26.1619   28.7950  C     
13   C        20.7830   26.8431   29.9983  C     
14   S        19.2830   24.9260   28.6916  S     
15   O        18.2936   24.8790   29.9357  O     
16   O        18.3285   25.3533   27.4929  O     
17   N        19.9298   23.3869   28.3992  N     
18   C        20.3735   22.6256   29.5321  C     
19   C        19.6231   22.7206   27.1666  C     
20   N        25.3534   30.3432   28.2574  N     
21   N        26.9547   29.5589   26.7046  N     
22   N        25.0377   31.4426   28.8823  N     
23   N        26.8597   27.3904   25.8670  N     
24   C        26.4595   26.0454   25.5004  C     
25   C        25.0914   25.3949   25.9255  C     
26   C        27.6189   25.0603   25.8256  C     
27   C        27.4142   23.6773   25.1441  C     
28   C        26.0199   23.0543   25.4434  C     
29   C        24.8616   24.0552   25.1770  C     
30   N        25.8201   21.8438   24.6304  N     
31   Br       28.2702   32.7130   26.8243  Br    
32   H        24.9566   27.2300   27.6701  H     
33   H        25.9016   33.3653   28.8736  H     
34   H        23.5985   29.5187   29.8517  H     
35   H        22.0011   28.2810   30.9360  H     
36   H        22.7702   27.6472   26.8350  H     
37   H        21.0477   26.0154   26.7503  H     
38   H        20.2512   26.6342   30.8463  H     
39   H        20.9057   23.2580   30.2470  H     
40   H        21.0579   21.8290   29.2320  H     
41   H        19.5127   22.1767   30.0335  H     
42   H        18.6213   22.2921   27.2206  H     
43   H        20.3346   21.9178   26.9621  H     
44   H        19.6664   23.4128   26.3235  H     
45   H        27.6212   27.7073   25.3560  H     
46   H        26.4108   26.1184   24.4095  H     
47   H        25.0245   25.1679   27.0074  H     
48   H        24.2784   26.0766   25.6638  H     
49   H        28.5708   25.4735   25.4798  H     
50   H        27.6876   24.9339   26.9085  H     
51   H        27.5297   23.7996   24.0632  H     
52   H        28.1971   22.9922   25.4849  H     
53   H        25.9854   22.7547   26.4946  H     
54   H        23.9166   23.6158   25.5101  H     
55   H        24.7777   24.2464   24.1032  H     
56   H        25.7974   22.0958   23.6392  H     
57   H        24.9350   21.4015   24.8854  H     
58   H        26.5854   21.1868   24.7922  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	| 8.6477
  Crash		| -2.2270
  Polar		| 4.1640
  FragIndex	| 1
  FragRMSD	| 0.214