@<TRIPOS>MOLECULE
BindingDB_5542
 49 52 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         7.3521   45.2258   51.4973  C     
2    C         7.8997   43.6532   49.7433  C     
3    N         9.2092   44.0458   49.7734  N     
4    N         7.0051   44.2448   50.6008  N     
5    C         8.7066   45.6184   51.5190  C     
6    C         9.6101   45.0070   50.6378  C     
7    C        10.6575   46.4574   51.8426  C     
8    N         9.3808   46.5018   52.2783  N     
9    N        10.8037   45.5703   50.8347  N     
10   O         6.5110   45.7798   52.4482  O     
11   N         7.5649   42.7233   48.8351  N     
12   C         5.1332   46.0048   52.0620  C     
13   C         4.3841   46.8334   53.1593  C     
14   C         1.8409   45.6172   54.2971  C     
15   C         1.8634   46.2201   52.8711  C     
16   C         2.9546   47.3138   52.7324  C     
17   C         4.3335   46.1301   54.5593  C     
18   C         3.2303   45.0474   54.6806  C     
19   C         6.3816   42.0768   48.6894  C     
20   C         4.4355   40.8669   49.5681  C     
21   C         4.1166   40.4170   48.2619  C     
22   C         4.9199   40.8193   47.1781  C     
23   C         6.0545   41.6193   47.3969  C     
24   C         5.5951   41.6608   49.7918  C     
25   O         3.0295   39.6443   47.8989  O     
26   C         3.2119   38.2346   47.6251  C     
27   H        11.4035   47.0355   52.2203  H     
28   H        11.6164   45.3946   50.3333  H     
29   H         8.2606   42.4828   48.1950  H     
30   H         5.1000   46.5577   51.1188  H     
31   H         4.6517   45.0378   51.9233  H     
32   H         4.9783   47.7469   53.3005  H     
33   H         1.5539   46.3886   55.0142  H     
34   H         1.0987   44.8206   54.3418  H     
35   H         2.0609   45.4327   52.1377  H     
36   H         0.8814   46.6481   52.6440  H     
37   H         2.6582   48.1651   53.3570  H     
38   H         2.9720   47.6773   51.6976  H     
39   H         5.3040   45.6823   54.7876  H     
40   H         4.1433   46.8878   55.3301  H     
41   H         3.1989   44.6766   55.7079  H     
42   H         3.4740   44.1998   54.0307  H     
43   H         3.8745   40.5698   50.3621  H     
44   H         4.7068   40.5069   46.2234  H     
45   H         6.6304   41.9110   46.5972  H     
46   H         5.8053   41.9054   50.7567  H     
47   H         3.9682   38.0501   46.8661  H     
48   H         2.2648   37.8138   47.2415  H     
49   H         3.4957   37.7158   48.5524  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   21   25 1
    28   22   23 2
    29   25   26 1
    30    7   27 1
    31    9   28 1
    32   11   29 1
    33   12   30 1
    34   12   31 1
    35   13   32 1
    36   14   33 1
    37   14   34 1
    38   15   35 1
    39   15   36 1
    40   16   37 1
    41   16   38 1
    42   17   39 1
    43   17   40 1
    44   18   41 1
    45   18   42 1
    46   20   43 1
    47   22   44 1
    48   23   45 1
    49   24   46 1
    50   26   47 1
    51   26   48 1
    52   26   49 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.2072
  Crash		| -0.6482
  Polar		| 2.8700
  FragIndex	| 1
  FragRMSD	| 0.528