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


@<TRIPOS>ATOM
1    C         7.0290   44.7824   51.4014  C     
2    C         7.5831   43.2036   49.6774  C     
3    N         8.8605   43.6761   49.6346  N     
4    N         6.7021   43.7627   50.5585  N     
5    C         8.3479   45.2539   51.3591  C     
6    C         9.2415   44.6757   50.4644  C     
7    C        10.2484   46.2338   51.5874  C     
8    N         8.9823   46.2194   52.0452  N     
9    N        10.4106   45.3017   50.6322  N     
10   O         6.1625   45.3370   52.2984  O     
11   N         7.2404   42.2136   48.8222  N     
12   C         4.8887   45.7804   51.7972  C     
13   C         3.7310   44.7816   52.1052  C     
14   C         2.0510   45.8014   54.4170  C     
15   C         3.4483   45.1676   54.6492  C     
16   C         3.7796   44.1444   53.5317  C     
17   C         2.3371   45.4463   51.8704  C     
18   C         1.9182   46.4284   53.0029  C     
19   C         6.0372   41.5701   48.7706  C     
20   C         4.2108   40.3194   49.8208  C     
21   C         3.5674   40.2102   48.5737  C     
22   C         4.1607   40.7642   47.4244  C     
23   C         5.4004   41.4227   47.5179  C     
24   C         5.4389   40.9988   49.9168  C     
25   Br        3.2936   40.6326   45.7847  Br    
26   H        10.9806   46.8603   51.9200  H     
27   H        11.2301   45.1198   50.1495  H     
28   H         7.9001   41.9632   48.1520  H     
29   H         4.6927   46.7316   52.2889  H     
30   H         4.9117   45.9834   50.7207  H     
31   H         3.8322   43.9603   51.3873  H     
32   H         1.2841   45.0322   54.5405  H     
33   H         1.8764   46.5734   55.1723  H     
34   H         4.2103   45.9528   54.6789  H     
35   H         3.4623   44.6632   55.6204  H     
36   H         3.0506   43.3271   53.5838  H     
37   H         4.7624   43.7084   53.7227  H     
38   H         2.3428   45.9879   50.9223  H     
39   H         1.5784   44.6654   51.7857  H     
40   H         0.8813   46.7363   52.8455  H     
41   H         2.5318   47.3342   52.9600  H     
42   H         3.7897   39.9023   50.6527  H     
43   H         2.6698   39.7195   48.5079  H     
44   H         5.8234   41.8188   46.6771  H     
45   H         5.9052   41.0560   50.8240  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	| 8.7301
  Crash		| -0.6148
  Polar		| 2.8711
  FragIndex	| 1
  FragRMSD	| 0.529