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


@<TRIPOS>ATOM
1    C         6.9632   45.2915   51.0063  C     
2    C         7.6444   43.6179   49.4208  C     
3    N         8.9448   44.0280   49.5225  N     
4    N         6.6883   44.2609   50.1554  N     
5    C         8.3055   45.6808   51.1336  C     
6    C         9.2762   45.0416   50.3625  C     
7    C        10.2076   46.5941   51.5641  C     
8    N         8.8995   46.6318   51.8763  N     
9    N        10.4416   45.6401   50.6457  N     
10   O         6.0117   45.9281   51.7566  O     
11   N         7.3414   42.5993   48.5821  N     
12   C         4.7267   46.1823   51.1549  C     
13   C         3.6704   45.0656   51.4297  C     
14   C         1.7997   45.8833   53.6690  C     
15   C         3.2462   45.4066   53.9593  C     
16   C         3.7463   44.4382   52.8555  C     
17   C         2.2190   45.5635   51.1444  C     
18   C         1.6587   46.5031   52.2545  C     
19   C         6.1252   41.9897   48.4118  C     
20   C         3.9879   41.1134   49.2477  C     
21   C         3.6280   40.7353   47.9460  C     
22   C         4.5176   40.9507   46.8763  C     
23   C         5.7617   41.5648   47.1166  C     
24   C         5.2399   41.7169   49.4855  C     
25   Br        4.0369   40.4335   45.1558  Br    
26   H        10.9143   47.2207   51.9493  H     
27   H        11.3034   45.4368   50.2502  H     
28   H         8.0506   42.2984   47.9979  H     
29   H         4.3768   47.1210   51.5825  H     
30   H         4.8080   46.3484   50.0769  H     
31   H         3.8812   44.2567   50.7226  H     
32   H         1.1136   45.0341   53.7565  H     
33   H         1.5098   46.6239   54.4195  H     
34   H         3.9173   46.2682   54.0153  H     
35   H         3.2721   44.8963   54.9289  H     
36   H         3.1236   43.5377   52.8813  H     
37   H         4.7664   44.1205   53.0758  H     
38   H         2.1907   46.0855   50.1856  H     
39   H         1.5577   44.6948   51.0664  H     
40   H         0.6027   46.7004   52.0569  H     
41   H         2.1774   47.4669   52.2295  H     
42   H         3.3456   40.9406   50.0253  H     
43   H         2.7222   40.2928   47.7717  H     
44   H         6.3957   41.7241   46.3285  H     
45   H         5.5046   41.9434   50.4435  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	| 9.9457
  Crash		| -0.4729
  Polar		| 3.0333
  FragIndex	| 1
  FragRMSD	| 0.516