@<TRIPOS>MOLECULE
BindingDB_11441
 60 64 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        24.8005   29.1212   28.4469  C     
2    C        25.4504   28.0694   27.8591  C     
3    C        26.5836   28.2816   27.0555  C     
4    C        26.4248   30.5592   27.5618  C     
5    C        26.7189   31.9022   27.5368  C     
6    C        25.7693   32.4776   28.3567  C     
7    N        23.6883   28.9576   29.1869  N     
8    C        22.6709   28.0837   28.9670  C     
9    C        22.4081   27.4519   27.7376  C     
10   C        21.8125   27.8113   30.0567  C     
11   C        20.8050   26.8304   29.9496  C     
12   C        20.5881   26.1502   28.7330  C     
13   C        21.3721   26.4994   27.6173  C     
14   O        18.4146   24.8338   29.8586  O     
15   O        18.3577   25.4983   27.4287  O     
16   N        25.3409   30.3572   28.3432  N     
17   N        27.0246   29.5526   26.9013  N     
18   N        24.9539   31.5114   28.8320  N     
19   S        19.3288   24.9566   28.5631  S     
20   N        27.3039   27.3496   26.3805  N     
21   C        27.3470   25.9054   26.4521  C     
22   C        25.5821   25.5243   24.6422  C     
23   C        26.6547   25.0289   23.6097  C     
24   C        28.0652   25.5783   23.9573  C     
25   C        28.4324   25.3651   25.4503  C     
26   C        25.9919   25.2200   26.1096  C     
27   N        26.6550   23.5559   23.5107  N     
28   C        19.8942   23.3708   28.1176  C     
29   C        19.7597   22.9172   26.7875  C     
30   C        20.1547   21.6161   26.4346  C     
31   C        20.6925   20.7546   27.4073  C     
32   C        20.8322   21.1972   28.7347  C     
33   C        20.4327   22.5004   29.0892  C     
34   Br       28.1427   32.7105   26.6708  Br    
35   H        25.0982   27.1669   27.9831  H     
36   H        25.7266   33.4773   28.5741  H     
37   H        23.5687   29.5436   29.9470  H     
38   H        22.9777   27.6496   26.9099  H     
39   H        21.9717   28.2540   30.9681  H     
40   H        20.2407   26.5997   30.7811  H     
41   H        21.2246   26.0464   26.7136  H     
42   H        27.8926   27.7507   25.7175  H     
43   H        27.6426   25.6008   27.4622  H     
44   H        25.4238   26.6008   24.4916  H     
45   H        24.6434   25.0170   24.4209  H     
46   H        26.3910   25.3909   22.6137  H     
47   H        28.8247   25.1025   23.3256  H     
48   H        28.0916   26.6444   23.7301  H     
49   H        29.3853   25.8561   25.6543  H     
50   H        28.5764   24.2988   25.6252  H     
51   H        26.1250   24.1446   26.2392  H     
52   H        25.2091   25.5039   26.8280  H     
53   H        26.9317   23.1492   24.4051  H     
54   H        27.3054   23.2261   22.7823  H     
55   H        25.7159   23.2291   23.2661  H     
56   H        19.3662   23.5253   26.0686  H     
57   H        20.0387   21.2927   25.4721  H     
58   H        20.9649   19.8046   27.1506  H     
59   H        21.2103   20.5655   29.4433  H     
60   H        20.5301   22.8031   30.0604  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    7 1
     3    1   16 1
     4    2    3 1
     5    3   17 2
     6    3   20 1
     7    4    5 2
     8    4   16 1
     9    4   17 1
    10    5    6 1
    11    5   34 1
    12    6   18 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   19 1
    21   14   19 2
    22   15   19 2
    23   16   18 1
    24   19   28 1
    25   21   20 1
    26   21   25 1
    27   21   26 1
    28   22   23 1
    29   22   26 1
    30   23   24 1
    31   23   27 1
    32   24   25 1
    33   28   29 2
    34   28   33 1
    35   29   30 1
    36   30   31 2
    37   31   32 1
    38   32   33 2
    39    2   35 1
    40    6   36 1
    41    7   37 1
    42    9   38 1
    43   10   39 1
    44   11   40 1
    45   13   41 1
    46   20   42 1
    47   21   43 1
    48   22   44 1
    49   22   45 1
    50   23   46 1
    51   24   47 1
    52   24   48 1
    53   25   49 1
    54   25   50 1
    55   26   51 1
    56   26   52 1
    57   27   53 1
    58   27   54 1
    59   27   55 1
    60   29   56 1
    61   30   57 1
    62   31   58 1
    63   32   59 1
    64   33   60 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.2619
  Crash		| -2.6293
  Polar		| 4.3665
  FragIndex	| 1
  FragRMSD	| 0.174