@<TRIPOS>MOLECULE
BindingDB_25780
 47 49 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        50.5904   48.6234   36.0849  C     
2    C        51.3538   47.4441   36.1692  C     
3    C        52.5077   47.2549   35.3749  C     
4    C        52.8279   48.2759   34.4466  C     
5    C        52.0678   49.4553   34.3670  C     
6    C        50.9522   49.6767   35.2113  C     
7    C        50.2127   50.8633   35.1268  C     
8    O        50.1545   51.3346   33.9967  O     
9    C        49.8234   51.2342   37.5516  C     
10   C        48.7017   52.6469   35.9066  C     
11   C        49.1511   53.9266   36.6660  C     
12   C        50.2855   52.5176   38.2988  C     
13   N        49.6021   51.5200   36.1408  N     
14   N        49.3620   53.6199   38.0724  N     
15   C        48.7305   54.3058   39.0931  C     
16   C        48.4377   53.6981   40.3448  C     
17   C        48.3268   55.6623   38.9447  C     
18   C        47.6744   56.3668   39.9762  C     
19   C        47.3857   55.7224   41.1914  C     
20   C        47.7623   54.3841   41.3693  C     
21   Cl       47.2397   57.9892   39.7709  Cl    
22   C        53.3844   46.0427   35.5094  C     
23   C        54.0207   45.9473   36.9221  C     
24   C        52.6645   44.7277   35.1107  C     
25   H        49.7585   48.7056   36.6756  H     
26   H        51.0599   46.7233   36.8332  H     
27   H        53.6466   48.1807   33.8361  H     
28   H        52.3470   50.1640   33.6868  H     
29   H        50.5833   50.4726   37.7207  H     
30   H        48.8929   50.8669   37.9974  H     
31   H        47.7052   52.3698   36.2618  H     
32   H        48.5877   52.9118   34.8525  H     
33   H        50.0805   54.3006   36.2290  H     
34   H        48.3805   54.6806   36.4922  H     
35   H        50.4475   52.2745   39.3481  H     
36   H        51.2675   52.8083   37.9140  H     
37   H        48.6613   52.7225   40.5199  H     
38   H        48.5587   56.1820   38.0966  H     
39   H        46.8969   56.2195   41.9421  H     
40   H        47.5306   53.9084   42.2449  H     
41   H        54.2298   46.1354   34.8177  H     
42   H        54.6141   46.8380   37.1314  H     
43   H        54.6857   45.0846   36.9761  H     
44   H        53.2604   45.8451   37.6950  H     
45   H        51.8671   44.4847   35.8123  H     
46   H        53.3799   43.9029   35.1021  H     
47   H        52.2406   44.8198   34.1110  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    3    4 2
     5    3   22 1
     6    4    5 1
     7    5    6 2
     8    6    7 1
     9    7    8 2
    10    7   13 1
    11    9   12 1
    12    9   13 1
    13   10   11 1
    14   10   13 1
    15   11   14 1
    16   12   14 1
    17   14   15 1
    18   15   16 2
    19   15   17 1
    20   16   20 1
    21   17   18 2
    22   18   19 1
    23   18   21 1
    24   19   20 2
    25   22   23 1
    26   22   24 1
    27    1   25 1
    28    2   26 1
    29    4   27 1
    30    5   28 1
    31    9   29 1
    32    9   30 1
    33   10   31 1
    34   10   32 1
    35   11   33 1
    36   11   34 1
    37   12   35 1
    38   12   36 1
    39   16   37 1
    40   17   38 1
    41   19   39 1
    42   20   40 1
    43   22   41 1
    44   23   42 1
    45   23   43 1
    46   23   44 1
    47   24   45 1
    48   24   46 1
    49   24   47 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.4485
  Crash		| -1.6728
  Polar		| 0.9351
  FragIndex	| 1
  FragRMSD	| 0.300