@<TRIPOS>MOLECULE
BindingDB_18781
 30 31 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        88.0410   12.3728   37.0018  C     
2    C        88.0070   12.7891   35.6576  C     
3    C        89.1665   12.7227   34.8508  C     
4    C        90.3737   12.2767   35.4415  C     
5    C        90.4086   11.8708   36.7869  C     
6    C        89.2405   11.9069   37.5666  C     
7    C        89.1508   13.1132   33.4794  C     
8    C        88.4738   12.3350   32.4991  C     
9    C        89.3738   13.6655   30.7554  C     
10   C        89.8750   14.2492   33.0109  C     
11   N        87.6948   11.2710   32.7755  N     
12   N        89.5524   13.8923   29.4451  N     
13   N        88.6172   12.6279   31.1815  N     
14   N        89.9540   14.4725   31.6720  N     
15   C        90.5102   15.2759   33.8843  C     
16   C        91.6814   16.0261   33.2088  C     
17   Br       89.2966   11.3713   39.3457  Br    
18   H        87.1929   12.4255   37.5712  H     
19   H        87.1330   13.1677   35.2861  H     
20   H        91.2499   12.2834   34.9054  H     
21   H        91.2895   11.5539   37.1972  H     
22   H        87.2379   10.8114   32.0543  H     
23   H        87.5317   10.9849   33.6855  H     
24   H        90.1638   14.5888   29.1501  H     
25   H        89.1317   13.3107   28.7919  H     
26   H        89.7514   16.0116   34.1666  H     
27   H        90.8755   14.8303   34.8129  H     
28   H        92.4259   15.3202   32.8313  H     
29   H        92.1618   16.6877   33.9331  H     
30   H        91.3131   16.6351   32.3797  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 2
     3    2    3 2
     4    3    4 1
     5    3    7 1
     6    4    5 2
     7    5    6 1
     8    6   17 1
     9    7    8 1
    10    7   10 2
    11    8   11 1
    12    8   13 2
    13    9   12 1
    14    9   13 1
    15    9   14 2
    16   10   14 1
    17   10   15 1
    18   15   16 1
    19    1   18 1
    20    2   19 1
    21    4   20 1
    22    5   21 1
    23   11   22 1
    24   11   23 1
    25   12   24 1
    26   12   25 1
    27   15   26 1
    28   15   27 1
    29   16   28 1
    30   16   29 1
    31   16   30 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.7466
  Crash		| -0.8278
  Polar		| 2.9383
  FragIndex	| 1
  FragRMSD	| 0.412