@<TRIPOS>MOLECULE
BindingDB_5533
 45 48 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         6.9264   45.1274   51.3016  C     
2    C         7.4947   43.4969   49.6230  C     
3    N         8.7726   43.9682   49.5769  N     
4    N         6.6144   44.0857   50.4826  N     
5    C         8.2487   45.5936   51.2637  C     
6    C         9.1448   44.9892   50.3863  C     
7    C        10.1681   46.5317   51.4954  C     
8    N         8.8994   46.5476   51.9489  N     
9    N        10.3212   45.5944   50.5480  N     
10   O         6.0388   45.6438   52.2039  O     
11   N         7.1582   42.4665   48.8114  N     
12   C         4.7278   45.9753   51.6841  C     
13   C         3.7689   46.3291   52.8536  C     
14   C         1.4341   45.6543   54.6536  C     
15   C         1.2978   46.6869   53.5043  C     
16   C         2.2888   46.4045   52.3496  C     
17   C         3.9026   45.3102   54.0393  C     
18   C         2.8929   45.5971   55.1773  C     
19   C         5.9787   41.7704   48.7461  C     
20   C         3.9431   40.7931   49.7151  C     
21   C         3.5303   40.3599   48.4402  C     
22   C         4.3592   40.5891   47.3205  C     
23   C         5.5818   41.2736   47.4776  C     
24   C         5.1566   41.4804   49.8697  C     
25   Br        3.8198   39.9867   45.6390  Br    
26   H        10.9100   47.1468   51.8217  H     
27   H        11.1391   45.3923   50.0746  H     
28   H         7.8372   42.2041   48.1714  H     
29   H         4.8190   46.8361   51.0099  H     
30   H         4.2918   45.1334   51.1243  H     
31   H         4.0520   47.3228   53.2289  H     
32   H         0.7626   45.9351   55.4688  H     
33   H         1.1392   44.6636   54.2943  H     
34   H         0.2765   46.6570   53.1186  H     
35   H         1.4855   47.6903   53.8995  H     
36   H         2.1964   47.2068   51.6046  H     
37   H         2.0121   45.4616   51.8619  H     
38   H         3.7509   44.2893   53.6747  H     
39   H         4.9161   45.3653   54.4570  H     
40   H         3.1428   46.5501   55.6577  H     
41   H         2.9729   44.8094   55.9326  H     
42   H         3.3609   40.5971   50.5349  H     
43   H         2.6383   39.8707   48.3305  H     
44   H         6.1721   41.4375   46.6543  H     
45   H         5.4390   41.7392   50.8159  H     
@<TRIPOS>BOND
     1    1    4 1
     2    1    5 2
     3    1   10 1
     4    2    3 1
     5    2    4 2
     6    2   11 1
     7    3    6 2
     8    5    6 1
     9    5    8 1
    10    6    9 1
    11    7    8 2
    12    7    9 1
    13   10   12 1
    14   11   19 1
    15   12   13 1
    16   13   16 1
    17   13   17 1
    18   14   15 1
    19   14   18 1
    20   15   16 1
    21   17   18 1
    22   19   23 1
    23   19   24 2
    24   20   21 2
    25   20   24 1
    26   21   22 1
    27   22   23 2
    28   22   25 1
    29    7   26 1
    30    9   27 1
    31   11   28 1
    32   12   29 1
    33   12   30 1
    34   13   31 1
    35   14   32 1
    36   14   33 1
    37   15   34 1
    38   15   35 1
    39   16   36 1
    40   16   37 1
    41   17   38 1
    42   17   39 1
    43   18   40 1
    44   18   41 1
    45   20   42 1
    46   21   43 1
    47   23   44 1
    48   24   45 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.5867
  Crash		| -0.4929
  Polar		| 2.8121
  FragIndex	| 1
  FragRMSD	| 0.158