@<TRIPOS>MOLECULE
BindingDB_13593
 46 49 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        -1.7934   71.6075   73.7522  C     
2    C        -2.3732   71.0374   74.9052  C     
3    C        -2.8677   69.7142   74.8747  C     
4    C        -2.7995   68.9528   73.6890  C     
5    C        -1.7155   70.8322   72.5786  C     
6    C        -2.2102   69.5360   72.5555  C     
7    N        -1.9675   69.0562   71.3323  N     
8    N        -1.3716   69.9590   70.6800  N     
9    N        -1.2092   71.0405   71.3492  N     
10   C        -0.5112   72.2190   70.8842  C     
11   C         0.8850   72.2941   71.4411  C     
12   C         1.6661   71.1412   71.7321  C     
13   C         2.9523   71.2519   72.2936  C     
14   C         3.4983   72.5190   72.5577  C     
15   C         2.7625   73.6744   72.2382  C     
16   C         1.4719   73.5620   71.6853  C     
17   C        -0.5195   72.3998   69.3290  C     
18   C        -1.8474   72.7023   68.7043  C     
19   C        -2.9760   71.8796   68.9238  C     
20   C        -4.1624   72.0520   68.1895  C     
21   C        -4.2672   73.0468   67.1876  C     
22   C        -3.1679   73.9275   67.0334  C     
23   C        -1.9858   73.7636   67.7794  C     
24   C        -5.4347   73.1041   66.2464  C     
25   F        -4.9921   72.8079   64.9789  F     
26   F        -6.3892   72.1475   66.5098  F     
27   P        -6.2322   74.5661   66.2075  P     
28   O        -6.8463   74.8645   67.4727  O     
29   O        -5.3104   75.7354   65.8237  O     
30   O        -7.3479   74.5231   65.1466  O     
31   H        -1.4241   72.5594   73.7774  H     
32   H        -2.4283   71.5820   75.7685  H     
33   H        -3.2663   69.3026   75.7206  H     
34   H        -3.1476   67.9926   73.6590  H     
35   H        -1.0643   73.0786   71.2798  H     
36   H         1.3076   70.2023   71.5435  H     
37   H         3.4919   70.4066   72.5097  H     
38   H         4.4328   72.5982   72.9665  H     
39   H         3.1642   74.5977   72.4120  H     
40   H         0.9576   74.4185   71.4635  H     
41   H         0.1805   73.2025   69.0762  H     
42   H        -0.1203   71.4991   68.8558  H     
43   H        -2.9331   71.0988   69.5741  H     
44   H        -4.9314   71.4017   68.3626  H     
45   H        -3.1952   74.6650   66.3260  H     
46   H        -1.2014   74.3935   67.5927  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    5 1
     3    2    3 1
     4    3    4 2
     5    4    6 1
     6    5    6 2
     7    5    9 1
     8    6    7 1
     9    7    8 2
    10    8    9 1
    11    9   10 1
    12   10   11 1
    13   10   17 1
    14   11   12 1
    15   11   16 2
    16   12   13 2
    17   13   14 1
    18   14   15 2
    19   15   16 1
    20   17   18 1
    21   18   19 2
    22   18   23 1
    23   19   20 1
    24   20   21 2
    25   21   22 1
    26   21   24 1
    27   22   23 2
    28   24   25 1
    29   24   26 1
    30   24   27 1
    31   27   28 2
    32   27   29 1
    33   27   30 1
    34    1   31 1
    35    2   32 1
    36    3   33 1
    37    4   34 1
    38   10   35 1
    39   12   36 1
    40   13   37 1
    41   14   38 1
    42   15   39 1
    43   16   40 1
    44   17   41 1
    45   17   42 1
    46   19   43 1
    47   20   44 1
    48   22   45 1
    49   23   46 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.1006
  Crash		| -0.8068
  Polar		| 2.6798
  FragIndex	| 1
  FragRMSD	| 0.803