@<TRIPOS>MOLECULE
BindingDB_5544
 50 53 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        38.5871  134.9327   30.1995  C     
2    C        36.8605  136.0587   31.4178  C     
3    N        36.9057  137.1037   30.5450  N     
4    N        37.7042  134.9995   31.2332  N     
5    C        38.6456  136.0193   29.3115  C     
6    C        37.7749  137.0871   29.5078  C     
7    C        38.9465  137.4468   27.7335  C     
8    N        39.3719  136.2594   28.2103  N     
9    N        37.9793  137.9554   28.5136  N     
10   O        39.3762  133.8260   30.0697  O     
11   N        35.9620  136.1579   32.4224  N     
12   C        38.9713  132.9126   29.0299  C     
13   C        39.7004  131.5406   29.1333  C     
14   C        41.7704  131.3398   31.3400  C     
15   C        42.0823  132.1308   30.0444  C     
16   C        41.2350  131.6157   28.8496  C     
17   C        39.4219  130.7838   30.4697  C     
18   C        40.2547  131.3104   31.6683  C     
19   C        35.5917  135.2488   33.3679  C     
20   C        35.1089  132.9904   34.1892  C     
21   C        34.5662  133.5224   35.3765  C     
22   C        34.5408  134.9193   35.5562  C     
23   C        35.0356  135.7719   34.5540  C     
24   C        35.6167  133.8452   33.1931  C     
25   N        34.9625  131.4256   37.3304  N     
26   S        33.8798  132.4638   36.5747  S     
27   O        32.9664  133.1876   37.6547  O     
28   O        32.8470  131.5352   35.8036  O     
29   H        39.3044  137.8853   26.8877  H     
30   H        37.5009  138.7871   28.3644  H     
31   H        35.4909  137.0038   32.4704  H     
32   H        37.8918  132.7294   29.0712  H     
33   H        39.1944  133.3479   28.0522  H     
34   H        39.2648  130.9189   28.3427  H     
35   H        42.1322  130.3142   31.2303  H     
36   H        42.3120  131.7980   32.1674  H     
37   H        41.9021  133.1957   30.2097  H     
38   H        43.1443  132.0168   29.8076  H     
39   H        41.5906  130.6109   28.6036  H     
40   H        41.4240  132.2471   27.9769  H     
41   H        38.3584  130.8368   30.7178  H     
42   H        39.6638  129.7254   30.3261  H     
43   H        40.0898  130.6577   32.5278  H     
44   H        39.9044  132.3095   31.9414  H     
45   H        35.1166  131.9794   34.0295  H     
46   H        34.1454  135.3284   36.4055  H     
47   H        34.9842  136.7853   34.6968  H     
48   H        35.9547  133.4327   32.3233  H     
49   H        34.9968  130.4895   37.0757  H     
50   H        35.5088  131.7478   38.0647  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   26 1
    28   22   23 2
    29   25   26 am
    30   26   27 2
    31   26   28 2
    32    7   29 1
    33    9   30 1
    34   11   31 1
    35   12   32 1
    36   12   33 1
    37   13   34 1
    38   14   35 1
    39   14   36 1
    40   15   37 1
    41   15   38 1
    42   16   39 1
    43   16   40 1
    44   17   41 1
    45   17   42 1
    46   18   43 1
    47   18   44 1
    48   20   45 1
    49   22   46 1
    50   23   47 1
    51   24   48 1
    52   25   49 1
    53   25   50 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.8909
  Crash		| -1.5378
  Polar		| 2.4335
  FragIndex	| 1
  FragRMSD	| 0.717