@<TRIPOS>MOLECULE
BindingDB_50216498
 36 37 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        39.8349   25.5828  113.7083  C     
2    C        39.8744   25.3333  112.3254  C     
3    C        40.9117   25.8657  111.5190  C     
4    C        41.9076   26.6582  112.1436  C     
5    C        41.8863   26.8890  113.5349  C     
6    C        40.8413   26.3562  114.3122  C     
7    C        40.9696   25.5646  110.0516  C     
8    N        39.7668   26.0132  109.4718  N     
9    C        38.9482   25.2119  108.8657  C     
10   N        39.2221   23.9470  108.7604  N     
11   C        40.3398   23.3823  109.1710  C     
12   C        41.2966   24.1317  109.7943  C     
13   S        37.4906   25.8015  108.2193  S     
14   C        42.5701   23.6645  110.1774  C     
15   O        43.4772   24.5157  110.7192  O     
16   O        42.8614   27.6091  114.1505  O     
17   C        40.4385   21.9530  108.8867  C     
18   O        42.9755   22.3780  110.0006  O     
19   C        44.2466   21.8078  110.3320  C     
20   C        44.2796   20.3311  109.8991  C     
21   H        39.0795   25.1917  114.2754  H     
22   H        39.1394   24.7559  111.9087  H     
23   H        42.6715   27.0541  111.5893  H     
24   H        40.8168   26.5211  115.3211  H     
25   H        41.7456   26.1663  109.5662  H     
26   H        39.5575   26.9256  109.5219  H     
27   H        38.5998   23.4117  108.3124  H     
28   H        43.5461   27.8078  113.4765  H     
29   H        40.5802   21.3952  109.8143  H     
30   H        41.2760   21.7632  108.2140  H     
31   H        39.5412   21.5538  108.4058  H     
32   H        45.0405   22.3532  109.8159  H     
33   H        44.4113   21.8786  111.4098  H     
34   H        43.4811   19.7748  110.3937  H     
35   H        44.1461   20.2551  108.8183  H     
36   H        45.2393   19.8857  110.1678  H     
@<TRIPOS>BOND
     1    2    3 1
     2   10   11 1
     3    5    6 2
     4   11   12 2
     5   12    7 1
     6    7    3 1
     7    6    1 1
     8    9   13 2
     9    1    2 2
    10   12   14 1
    11    3    4 2
    12   14   15 2
    13    7    8 1
    14    5   16 1
    15   11   17 1
    16    8    9 1
    17   14   18 1
    18    4    5 1
    19   18   19 1
    20    9   10 1
    21   19   20 1
    22    1   21 1
    23    2   22 1
    24    4   23 1
    25    6   24 1
    26    7   25 1
    27    8   26 1
    28   10   27 1
    29   16   28 1
    30   17   29 1
    31   17   30 1
    32   17   31 1
    33   19   32 1
    34   19   33 1
    35   20   34 1
    36   20   35 1
    37   20   36 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.0748
  Crash		| -0.7455
  Polar		| 1.3814
  FragIndex	| 1
  FragRMSD	| 0.065