@<TRIPOS>MOLECULE
BindingDB_12124
 54 59 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        19.9141   -2.3072    9.8567  C     
2    C        19.1933   -1.3094    9.1865  C     
3    N        20.0684   -0.6717    8.3772  N     
4    C        21.2900   -1.2124    8.4891  C     
5    C        21.2352   -2.2369    9.4275  C     
6    C        22.4853   -0.8956    7.8244  C     
7    C        23.6353   -1.6615    8.1119  C     
8    C        22.3898   -2.9731    9.7596  C     
9    C        17.8412   -0.9863    9.2182  C     
10   C        16.7947   -1.5244    9.9345  C     
11   C        14.3798   -1.1136    9.9493  C     
12   C        15.6702   -0.8552    9.4706  C     
13   C        16.6414   -2.4961   10.9433  C     
14   C        15.3555   -2.7719   11.4468  C     
15   C        14.2018   -2.0843   10.9749  C     
16   N        17.3491   -0.0817    8.4394  N     
17   N        16.0941    0.0210    8.5627  N     
18   C        23.6095   -2.6980    9.0841  C     
19   C        24.8356   -3.4977    9.3612  C     
20   C        28.2013   -2.9261   11.2052  C     
21   C        26.8708   -0.7546   11.2475  C     
22   C        25.8701   -1.3848   10.2380  C     
23   C        27.1663   -3.5048   10.2070  C     
24   N        25.8060   -2.8796   10.3269  N     
25   C        28.2776   -1.3845   11.1004  C     
26   C        12.9417   -2.3018   11.5468  C     
27   C        11.8697   -2.8318   10.9299  C     
28   C        12.5900   -1.9380   12.7854  C     
29   S        10.9515   -2.2075   13.1437  S     
30   N        10.8051   -2.8484   11.6303  N     
31   H        19.5589   -2.9813   10.5293  H     
32   H        19.8470    0.0785    7.8016  H     
33   H        22.5050   -0.1611    7.1189  H     
34   H        24.5010   -1.4518    7.6046  H     
35   H        22.3337   -3.7186   10.4538  H     
36   H        13.5965   -0.5697    9.5745  H     
37   H        17.4450   -2.9945   11.3239  H     
38   H        15.2732   -3.4878   12.1718  H     
39   H        15.5158    0.6277    8.0724  H     
40   H        24.5276   -4.4742    9.7370  H     
41   H        25.3484   -3.6889    8.4180  H     
42   H        27.9237   -3.2043   12.2240  H     
43   H        29.1908   -3.3490   10.9994  H     
44   H        26.9435    0.3228   11.0769  H     
45   H        26.5139   -0.9066   12.2706  H     
46   H        24.8845   -0.9640   10.4474  H     
47   H        26.1520   -1.0719    9.2298  H     
48   H        27.5554   -3.3754    9.1935  H     
49   H        27.0948   -4.5764   10.4019  H     
50   H        25.4677   -3.1009   11.2659  H     
51   H        28.9424   -0.9955   11.8785  H     
52   H        28.7050   -1.1039   10.1303  H     
53   H        11.8981   -3.2287   10.0179  H     
54   H        13.1913   -1.4750   13.4269  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    5 1
     3    2    3 1
     4    2    9 1
     5    3    4 1
     6    4    5 2
     7    4    6 1
     8    5    8 1
     9    6    7 2
    10    7   18 1
    11    8   18 2
    12    9   10 1
    13    9   16 2
    14   10   12 1
    15   10   13 2
    16   11   12 2
    17   11   15 1
    18   12   17 1
    19   13   14 1
    20   14   15 2
    21   15   26 1
    22   16   17 1
    23   18   19 1
    24   19   24 1
    25   20   23 1
    26   20   25 1
    27   21   22 1
    28   21   25 1
    29   22   24 1
    30   23   24 1
    31   26   27 1
    32   26   28 2
    33   27   30 2
    34   28   29 1
    35   29   30 1
    36    1   31 1
    37    3   32 1
    38    6   33 1
    39    7   34 1
    40    8   35 1
    41   11   36 1
    42   13   37 1
    43   14   38 1
    44   17   39 1
    45   19   40 1
    46   19   41 1
    47   20   42 1
    48   20   43 1
    49   21   44 1
    50   21   45 1
    51   22   46 1
    52   22   47 1
    53   23   48 1
    54   23   49 1
    55   24   50 1
    56   25   51 1
    57   25   52 1
    58   27   53 1
    59   28   54 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.3657
  Crash		| -0.7728
  Polar		| 1.9629
  FragIndex	| 1
  FragRMSD	| 0.526