@<TRIPOS>MOLECULE
BindingDB_50216503
 33 35 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        19.5472   13.9756  113.8421  C     
2    C        19.2826   14.2379  112.4850  C     
3    C        18.2650   13.5331  111.7941  C     
4    C        17.5147   12.5700  112.5179  C     
5    C        17.7582   12.3178  113.8868  C     
6    C        18.8122   12.9880  114.5348  C     
7    C        17.8961   13.7691  110.3590  C     
8    N        16.5467   14.2004  110.3450  N     
9    C        16.1122   15.1634  109.5997  C     
10   N        16.9308   15.8237  108.8301  N     
11   S        14.4447   15.4030  109.4197  S     
12   O        16.9314   11.4925  114.5832  O     
13   C        18.8159   14.6033  109.5364  C     
14   C        18.2164   15.5241  108.7163  C     
15   C        18.9438   16.1865  107.6186  C     
16   C        20.4520   16.3061  107.9311  C     
17   C        21.0293   14.9556  108.4338  C     
18   C        20.1603   14.3128  109.4097  C     
19   O        20.6356   13.3464  109.9820  O     
20   H        20.2781   14.4946  114.3346  H     
21   H        19.8118   14.9690  112.0445  H     
22   H        16.7539   12.0795  112.0647  H     
23   H        19.0296   12.7959  115.5228  H     
24   H        17.8988   12.7796  109.8814  H     
25   H        15.9288   13.7000  110.8222  H     
26   H        16.5943   16.5461  108.3247  H     
27   H        16.1156   11.3626  114.0083  H     
28   H        18.8050   15.5858  106.7184  H     
29   H        18.5463   17.1873  107.4265  H     
30   H        21.0085   16.6610  107.0463  H     
31   H        20.5629   17.0646  108.7248  H     
32   H        21.1263   14.2708  107.5861  H     
33   H        22.0166   15.1358  108.8557  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    3    4 2
     5    3    7 1
     6    4    5 1
     7    5    6 2
     8    5   12 1
     9    7    8 1
    10    7   13 1
    11    8    9 1
    12    9   10 1
    13    9   11 2
    14   10   14 1
    15   13   14 2
    16   13   18 1
    17   14   15 1
    18   15   16 1
    19   16   17 1
    20   17   18 1
    21   18   19 2
    22    1   20 1
    23    2   21 1
    24    4   22 1
    25    6   23 1
    26    7   24 1
    27    8   25 1
    28   10   26 1
    29   12   27 1
    30   15   28 1
    31   15   29 1
    32   16   30 1
    33   16   31 1
    34   17   32 1
    35   17   33 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.3596
  Crash		| -0.9937
  Polar		| 1.1237
  FragIndex	| 1
  FragRMSD	| 0.846