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


@<TRIPOS>ATOM
1    C        29.7504   52.0107   21.3927  C     
2    C        27.3150   44.2394   17.3004  C     
3    C        26.8534   43.2697   16.3671  C     
4    C        29.9326   52.9043   22.4866  C     
5    N        28.7753   49.7548   20.7629  N     
6    N        28.0208   45.0842   19.5981  N     
7    C        27.3757   43.9730   18.7905  C     
8    C        29.8407   50.5181   21.5058  C     
9    C        27.8382   45.4664   16.7935  C     
10   C        29.5038   52.5393   20.0941  C     
11   C        26.8583   43.5533   14.9774  C     
12   C        29.8617   54.3029   22.2751  C     
13   C        29.4327   53.9345   19.9052  C     
14   C        27.8115   45.7441   15.4143  C     
15   C        27.3221   44.7951   14.5134  C     
16   C        29.6064   54.8065   20.9861  C     
17   C        29.2282   51.6098   18.9582  C     
18   C        28.6031   46.3848   17.6760  C     
19   Cl       30.2650   52.3310   24.0553  Cl    
20   Cl       26.3512   41.7364   16.8961  Cl    
21   C        28.3377   50.4270   19.4302  C     
22   C        29.2260   45.5597   18.8762  C     
23   Cl       26.3567   42.4441   13.7966  Cl    
24   Cl       30.0575   55.4389   23.5210  Cl    
25   C        29.0643   48.2686   20.7611  C     
26   C        28.1566   44.8394   21.0545  C     
27   C        28.9417   45.8994   21.8775  C     
28   C        28.4973   47.4008   21.9098  C     
29   H        27.9403   49.8310   21.3528  H     
30   H        27.3624   45.8586   19.5442  H     
31   H        26.3637   43.8172   19.1598  H     
32   H        27.9372   43.0472   18.9530  H     
33   H        30.8269   50.2516   21.1161  H     
34   H        29.8038   50.1899   22.5465  H     
35   H        29.2386   54.3248   18.9802  H     
36   H        28.2032   46.6136   15.0474  H     
37   H        27.3533   44.9988   13.5102  H     
38   H        29.5419   55.8152   20.8265  H     
39   H        28.7410   52.1234   18.1232  H     
40   H        30.1751   51.2215   18.6047  H     
41   H        29.4457   46.8100   17.1226  H     
42   H        27.9204   47.2283   18.0191  H     
43   H        27.7106   49.9024   18.5970  H     
44   H        27.5375   51.0108   19.8539  H     
45   H        30.2116   45.7767   19.2891  H     
46   H        29.6498   44.6771   18.3812  H     
47   H        28.3420   48.0988   19.8329  H     
48   H        30.1027   48.0216   20.5377  H     
49   H        27.1420   44.7713   21.4628  H     
50   H        28.6426   43.8724   21.2169  H     
51   H        28.9251   45.5294   22.9041  H     
52   H        29.9823   45.8540   21.5534  H     
53   H        28.8736   47.8455   22.8329  H     
54   H        27.4075   47.4593   21.9305  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	| 1.5564
  Crash		| -7.3974
  Polar		| 1.3027
  FragIndex	| 1
  FragRMSD	| 1.169