@<TRIPOS>MOLECULE
BindingDB_15656
 43 45 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        39.9297   52.4824  -80.6466  C     
2    C        41.7463   51.3073  -81.2429  C     
3    C        40.9065   50.3056  -80.6814  C     
4    N        41.2688   52.5516  -81.1743  N     
5    C        41.9527   53.7684  -81.5951  C     
6    C        44.0918   55.2521  -81.5164  C     
7    C        43.2629   56.5049  -81.1870  C     
8    C        41.8295   56.3851  -81.7570  C     
9    C        41.1348   55.0765  -81.3006  C     
10   C        43.3949   53.9525  -81.0146  C     
11   O        42.8999   51.0176  -81.5881  O     
12   C        39.5158   50.9849  -80.6395  C     
13   C        38.5342   50.5171  -79.6730  C     
14   O        38.6039   49.3201  -79.3832  O     
15   N        37.5694   51.2818  -79.1528  N     
16   C        36.4279   50.9578  -78.4686  C     
17   C        34.5672   49.4586  -77.8510  C     
18   C        35.7863   49.6944  -78.5129  C     
19   C        35.7745   51.9967  -77.7448  C     
20   C        34.5633   51.7594  -77.0682  C     
21   C        33.9607   50.4999  -77.1054  C     
22   I        32.2507   50.1180  -76.0100  I     
23   H        39.8797   52.9385  -79.6474  H     
24   H        39.2331   53.0311  -81.3144  H     
25   H        40.8776   49.4148  -81.3188  H     
26   H        41.2611   50.0445  -79.6833  H     
27   H        42.0530   53.6975  -82.6833  H     
28   H        44.2359   55.1946  -82.6009  H     
29   H        45.0757   55.3460  -81.0614  H     
30   H        43.2071   56.6373  -80.1002  H     
31   H        43.7460   57.3953  -81.6011  H     
32   H        41.2308   57.2483  -81.4214  H     
33   H        41.8599   56.4054  -82.8471  H     
34   H        40.1742   55.0443  -81.8163  H     
35   H        40.9544   55.1522  -80.2290  H     
36   H        43.3653   53.9583  -79.9200  H     
37   H        44.0564   53.1396  -81.3315  H     
38   H        39.0554   50.7947  -81.6250  H     
39   H        37.6769   52.2325  -79.3301  H     
40   H        34.1364   48.5330  -77.8755  H     
41   H        36.1873   48.9317  -79.0461  H     
42   H        36.1639   52.9315  -77.7037  H     
43   H        34.1308   52.5036  -76.5037  H     
@<TRIPOS>BOND
     1    1    4 1
     2    1   12 1
     3    2    3 1
     4    2    4 1
     5    2   11 2
     6    3   12 1
     7    4    5 1
     8    5    9 1
     9    5   10 1
    10    6    7 1
    11    6   10 1
    12    7    8 1
    13    8    9 1
    14   12   13 1
    15   13   14 2
    16   13   15 am
    17   15   16 1
    18   16   18 1
    19   16   19 2
    20   17   18 2
    21   17   21 1
    22   19   20 1
    23   20   21 2
    24   21   22 1
    25    1   23 1
    26    1   24 1
    27    3   25 1
    28    3   26 1
    29    5   27 1
    30    6   28 1
    31    6   29 1
    32    7   30 1
    33    7   31 1
    34    8   32 1
    35    8   33 1
    36    9   34 1
    37    9   35 1
    38   10   36 1
    39   10   37 1
    40   12   38 1
    41   15   39 1
    42   17   40 1
    43   18   41 1
    44   19   42 1
    45   20   43 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.5041
  Crash		| -1.5860
  Polar		| 0.0000
  FragIndex	| 1
  FragRMSD	| 1.259