@<TRIPOS>MOLECULE
BindingDB_12116
 47 51 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        19.2531   -2.2935    9.3396  C     
2    C        18.6205   -1.0583    9.1540  C     
3    N        19.5483   -0.2157    8.6472  N     
4    C        20.7156   -0.8567    8.4699  C     
5    C        20.5590   -2.1698    8.8938  C     
6    C        21.9315   -0.4313    7.9167  C     
7    C        22.9795   -1.3695    7.7871  C     
8    C        21.5962   -3.1079    8.7761  C     
9    C        17.2808   -0.7230    9.3246  C     
10   C        16.2224   -1.4764    9.7864  C     
11   C        13.7979   -1.1073    9.8716  C     
12   C        15.1016   -0.6855    9.5668  C     
13   C        16.0540   -2.7409   10.3864  C     
14   C        14.7569   -3.1923   10.7114  C     
15   C        13.6250   -2.3860   10.4447  C     
16   N        16.8028    0.4031    8.9203  N     
17   N        15.5439    0.4588    9.0490  N     
18   C        22.8380   -2.7226    8.2132  C     
19   C        24.0039   -3.6419    8.0244  C     
20   C        25.4190   -5.8519    6.1830  C     
21   C        23.0472   -5.7533    5.7261  C     
22   C        22.7558   -5.7704    7.2509  C     
23   C        25.1391   -5.8571    7.7125  C     
24   N        23.8574   -5.1474    8.0607  N     
25   O        24.3061   -6.3980    5.4491  O     
26   C        12.4276   -2.8162   10.7216  C     
27   N        11.3699   -3.1963   10.9579  N     
28   H        18.8481   -3.1655    9.6712  H     
29   H        19.3845    0.7072    8.4008  H     
30   H        22.0420    0.5304    7.5903  H     
31   H        23.8583   -1.0542    7.3667  H     
32   H        21.4082   -4.0616    9.0577  H     
33   H        13.0053   -0.4899    9.6732  H     
34   H        16.8484   -3.3356   10.6053  H     
35   H        14.6510   -4.1148   11.1426  H     
36   H        14.9809    1.2111    8.8006  H     
37   H        24.5048   -3.3436    7.0990  H     
38   H        24.6806   -3.3775    8.8461  H     
39   H        25.6358   -4.8380    5.8345  H     
40   H        26.2953   -6.4699    5.9767  H     
41   H        22.2622   -6.2997    5.1983  H     
42   H        23.0515   -4.7280    5.3443  H     
43   H        21.7947   -5.3135    7.4476  H     
44   H        22.6492   -6.8166    7.5588  H     
45   H        25.0673   -6.8979    8.0453  H     
46   H        25.9964   -5.4291    8.2386  H     
47   H        23.6604   -5.3785    9.0373  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 3
    32    1   28 1
    33    3   29 1
    34    6   30 1
    35    7   31 1
    36    8   32 1
    37   11   33 1
    38   13   34 1
    39   14   35 1
    40   17   36 1
    41   19   37 1
    42   19   38 1
    43   20   39 1
    44   20   40 1
    45   21   41 1
    46   21   42 1
    47   22   43 1
    48   22   44 1
    49   23   45 1
    50   23   46 1
    51   24   47 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.6408
  Crash		| -0.6861
  Polar		| 1.8599
  FragIndex	| 1
  FragRMSD	| 0.750