@<TRIPOS>MOLECULE
BindingDB_18245
 49 51 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        17.8062   17.9663   30.1308  C     
2    N        18.7273   18.8019   30.6752  N     
3    N        19.5473   17.1407   32.1333  N     
4    C        19.5825   18.4156   31.6641  C     
5    N        16.9741   18.4369   29.1937  N     
6    N        20.4463   19.3096   32.1667  N     
7    C        17.7630   16.6364   30.5969  C     
8    C        18.6555   16.2650   31.6017  C     
9    C        17.0056   15.5098   30.2701  C     
10   N        18.4682   14.9716   31.8864  N     
11   C        17.4847   14.4936   31.1022  C     
12   C        15.9391   15.4351   29.2521  C     
13   S        16.9471   12.8525   31.1901  S     
14   C        16.0760   13.1126   32.6704  C     
15   C        16.7375   12.9968   33.9199  C     
16   C        14.6891   13.3454   32.6404  C     
17   C        13.9539   13.3582   33.8338  C     
18   C        14.5808   13.1735   35.0916  C     
19   C        15.9859   12.9892   35.1055  C     
20   C        13.8546   13.1556   36.2764  C     
21   O        12.6873   12.7611   36.2642  O     
22   N        14.3772   13.5419   37.4326  N     
23   C        13.7671   13.4820   38.7462  C     
24   C        14.6147   14.2033   39.7042  C     
25   O        15.9502   13.9501   39.8470  O     
26   O        14.0691   15.1724   40.4794  O     
27   C        13.4615   12.0237   39.2077  C     
28   C        14.5132   10.9205   38.8124  C     
29   C        13.9246    9.6071   38.4850  C     
30   O        14.3419    8.4805   39.1052  O     
31   O        13.1105    9.4965   37.3877  O     
32   H        16.2771   17.8720   28.8390  H     
33   H        17.0657   19.3501   28.8899  H     
34   H        20.9734   19.0858   32.9414  H     
35   H        20.4830   20.2012   31.7917  H     
36   H        18.9587   14.4610   32.5498  H     
37   H        15.1303   16.1227   29.5044  H     
38   H        15.5229   14.4300   29.1742  H     
39   H        16.3508   15.7117   28.2802  H     
40   H        17.7473   12.8557   33.9687  H     
41   H        14.2069   13.4852   31.7429  H     
42   H        12.9414   13.4984   33.7661  H     
43   H        16.4927   12.8262   35.9718  H     
44   H        15.2921   13.9145   37.4061  H     
45   H        12.8206   13.9932   38.6896  H     
46   H        13.3619   12.0243   40.3207  H     
47   H        12.4569   11.7501   38.8336  H     
48   H        15.0574   11.2265   37.9296  H     
49   H        15.2239   10.8071   39.6392  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    5 1
     3    1    7 1
     4    2    4 1
     5    3    4 2
     6    3    8 1
     7    4    6 1
     8    7    8 2
     9    7    9 1
    10    8   10 1
    11    9   11 2
    12    9   12 1
    13   10   11 1
    14   11   13 1
    15   13   14 1
    16   14   15 1
    17   14   16 2
    18   15   19 2
    19   16   17 1
    20   17   18 2
    21   18   19 1
    22   18   20 1
    23   20   21 2
    24   20   22 am
    25   22   23 1
    26   23   24 1
    27   23   27 1
    28   24   25 2
    29   24   26 1
    30   27   28 1
    31   28   29 1
    32   29   30 2
    33   29   31 1
    34    5   32 1
    35    5   33 1
    36    6   34 1
    37    6   35 1
    38   10   36 1
    39   12   37 1
    40   12   38 1
    41   12   39 1
    42   15   40 1
    43   16   41 1
    44   17   42 1
    45   19   43 1
    46   22   44 1
    47   23   45 1
    48   27   46 1
    49   27   47 1
    50   28   48 1
    51   28   49 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.1068
  Crash		| -2.1150
  Polar		| 5.4577
  FragIndex	| 1
  FragRMSD	| 0.141