@<TRIPOS>MOLECULE
BindingDB_50028908
 54 57 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        28.7844   44.5644   17.6779  C     
2    C        29.3855   51.8087   21.0003  C     
3    C        28.9243   52.3739   19.7765  C     
4    C        27.8129   44.1035   16.7486  C     
5    N        29.8554   44.6567   20.0276  N     
6    N        29.9311   49.8141   22.4558  N     
7    C        29.8459   50.3891   21.0693  C     
8    C        28.9356   43.9659   19.0375  C     
9    C        29.4089   52.6088   22.1777  C     
10   C        29.6172   45.6475   17.3205  C     
11   C        28.4217   53.6997   19.7534  C     
12   C        27.6039   44.8208   15.5477  C     
13   C        29.3482   46.4014   16.1703  C     
14   C        28.9008   53.9276   22.1374  C     
15   C        28.3949   54.4603   20.9395  C     
16   C        28.3404   45.9944   15.2905  C     
17   C        30.8800   45.8243   18.0401  C     
18   C        29.9555   52.0975   23.4659  C     
19   Cl       26.9504   42.6665   17.0389  Cl    
20   Cl       28.9552   51.4608   18.3338  Cl    
21   C        30.6173   45.8473   19.5416  C     
22   C        30.6838   50.7309   23.3615  C     
23   Cl       27.8218   54.4443   18.3498  Cl    
24   Cl       26.5353   44.2954   14.3480  Cl    
25   C        29.2147   44.8255   21.4021  C     
26   C        30.4307   48.3963   22.4939  C     
27   C        29.3273   47.3160   22.2675  C     
28   C        29.8356   45.8439   22.4111  C     
29   H        30.6040   43.9652   20.1769  H     
30   H        28.9773   49.7799   22.8200  H     
31   H        29.1116   49.7912   20.5273  H     
32   H        30.8131   50.3114   20.5562  H     
33   H        27.9160   43.8984   19.4375  H     
34   H        29.2893   42.9363   18.9197  H     
35   H        29.9386   47.1991   15.9234  H     
36   H        28.9058   54.5097   22.9862  H     
37   H        28.0113   55.4087   20.9380  H     
38   H        28.1978   46.5250   14.4266  H     
39   H        31.4704   44.9348   17.8481  H     
40   H        31.4514   46.6907   17.7195  H     
41   H        30.6660   52.8252   23.8710  H     
42   H        29.1274   52.0098   24.1790  H     
43   H        30.1127   46.7662   19.8155  H     
44   H        31.6089   45.8291   20.0018  H     
45   H        30.7370   50.3049   24.3703  H     
46   H        31.7080   50.8807   22.9969  H     
47   H        28.1290   45.0359   21.3455  H     
48   H        29.3107   43.8268   21.8593  H     
49   H        31.2234   48.2713   21.7502  H     
50   H        30.8747   48.1810   23.4707  H     
51   H        28.5124   47.4801   22.9776  H     
52   H        28.9011   47.4592   21.2706  H     
53   H        29.6099   45.5202   23.4304  H     
54   H        30.9157   45.8050   22.2950  H     
@<TRIPOS>BOND
     1    1    4 2
     2    1    8 1
     3    1   10 1
     4    2    3 2
     5    2    7 1
     6    2    9 1
     7    3   11 1
     8    3   20 1
     9    4   12 1
    10    4   19 1
    11    5    8 1
    12    5   21 1
    13    5   25 1
    14    6    7 1
    15    6   22 1
    16    6   26 1
    17    9   14 2
    18    9   18 1
    19   10   13 2
    20   10   17 1
    21   11   15 2
    22   11   23 1
    23   12   16 2
    24   12   24 1
    25   13   16 1
    26   14   15 1
    27   17   21 1
    28   18   22 1
    29   25   28 1
    30   26   27 1
    31   27   28 1
    32    5   29 1
    33    6   30 1
    34    7   31 1
    35    7   32 1
    36    8   33 1
    37    8   34 1
    38   13   35 1
    39   14   36 1
    40   15   37 1
    41   16   38 1
    42   17   39 1
    43   17   40 1
    44   18   41 1
    45   18   42 1
    46   21   43 1
    47   21   44 1
    48   22   45 1
    49   22   46 1
    50   25   47 1
    51   25   48 1
    52   26   49 1
    53   26   50 1
    54   27   51 1
    55   27   52 1
    56   28   53 1
    57   28   54 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 1.2273
  Crash		| -8.0606
  Polar		| 0.9057
  FragIndex	| 1
  FragRMSD	| 1.388