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


@<TRIPOS>ATOM
1    C         2.2970   64.7022    7.8697  C     
2    C         1.9636   63.6905    8.7276  C     
3    C         0.7009   63.6677    9.3445  C     
4    C         0.1025   65.5826    8.1313  C     
5    C        -0.6400   66.6525    7.6802  C     
6    C         0.2331   67.3283    6.8439  C     
7    N         3.5109   64.8770    7.3242  N     
8    C         4.1912   63.9057    6.6584  C     
9    C         5.0621   63.0146    7.3042  C     
10   C         4.2115   63.9582    5.2454  C     
11   C         4.9870   63.0578    4.4985  C     
12   C         5.8317   62.1246    5.1467  C     
13   C         5.8741   62.1364    6.5584  C     
14   O         8.1254   60.5782    4.9229  O     
15   O         5.8882   59.6923    4.0207  O     
16   N         1.3371   65.6269    7.5775  N     
17   N        -0.2173   64.6166    9.0162  N     
18   N         1.4178   66.6783    6.8054  N     
19   S         6.7783   61.0016    4.1940  S     
20   N         0.4149   62.7541   10.3053  N     
21   C        -0.8398   62.6647   11.0074  C     
22   C        -3.1321   61.5252   10.9878  C     
23   C        -2.9824   61.1527   12.4850  C     
24   C        -2.0079   62.1065   13.2239  C     
25   C        -0.6450   62.2482   12.4839  C     
26   C        -1.7579   61.6377   10.2810  C     
27   N        -4.3055   61.1476   13.1328  N     
28   C         7.1335   61.6414    2.6132  C     
29   C         6.1909   61.5366    1.5643  C     
30   C         6.4306   62.1653    0.3248  C     
31   C         7.6280   62.8725    0.1167  C     
32   C         8.5900   62.9457    1.1448  C     
33   C         8.3395   62.3435    2.3926  C     
34   Br       -2.4010   67.0932    8.0853  Br    
35   H         2.6365   63.0048    8.9702  H     
36   H         0.0092   68.1878    6.3434  H     
37   H         3.5970   65.7500    6.8912  H     
38   H         5.1709   63.0748    8.3181  H     
39   H         3.5802   64.5781    4.7292  H     
40   H         4.8994   63.0948    3.4807  H     
41   H         6.5064   61.4891    7.0423  H     
42   H         1.1251   62.1218   10.5595  H     
43   H        -1.3536   63.6436   11.0391  H     
44   H        -3.7423   60.7688   10.4817  H     
45   H        -3.6526   62.4834   10.9041  H     
46   H        -2.5971   60.1310   12.5485  H     
47   H        -2.4690   63.0936   13.3066  H     
48   H        -1.8381   61.7321   14.2344  H     
49   H        -0.0959   61.2949   12.5281  H     
50   H        -0.0415   63.0036   13.0056  H     
51   H        -1.9111   61.9452    9.2387  H     
52   H        -1.2578   60.6545   10.2758  H     
53   H        -4.5882   62.0895   13.4255  H     
54   H        -4.2927   60.5343   13.9561  H     
55   H        -4.9998   60.7927   12.4659  H     
56   H         5.3012   61.0504    1.7017  H     
57   H         5.7303   62.1111   -0.4212  H     
58   H         7.8043   63.3303   -0.7832  H     
59   H         9.4686   63.4532    0.9888  H     
60   H         9.0435   62.4233    3.1304  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	| 9.9430
  Crash		| -2.1920
  Polar		| 3.7904
  FragIndex	| 1
  FragRMSD	| 0.684