@<TRIPOS>MOLECULE
BindingDB_36595
 56 58 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        17.7877   28.9383   18.7318  C     
2    C        18.1194   28.3969   20.1522  C     
3    C        16.9652   27.5388   20.6942  C     
4    C        15.6252   28.3095   20.6772  C     
5    C        15.2703   28.8599   19.2578  C     
6    C        16.4127   29.6816   18.5401  C     
7    O        18.2337   28.1436   17.6215  O     
8    O        14.0806   29.6847   19.3096  O     
9    C        15.9920   30.0052   17.0337  C     
10   C        15.9378   31.4333   16.4301  C     
11   C        16.4647   32.7977   16.9598  C     
12   C        17.9082   32.9485   17.1235  C     
13   C        18.7579   33.7127   16.3983  C     
14   C        20.1465   33.8122   16.8442  C     
15   C        18.3374   34.4222   15.1955  C     
16   C        12.9207   29.1801   19.9907  C     
17   O        17.0142   30.5290   16.1835  O     
18   C        15.2754   28.9129   16.1859  C     
19   O        15.6260   29.3720   21.6549  O     
20   C        19.0682   29.2626   17.9623  C     
21   O        16.5378   30.8635   19.3335  O     
22   C        15.1505   29.3093   22.9295  C     
23   O        14.6667   28.1386   23.4030  O     
24   N        15.1124   30.3574   23.7858  N     
25   C        15.5065   31.6041   23.5732  C     
26   C        15.2873   32.6097   24.5925  C     
27   O        15.9199   31.9694   22.4729  O     
28   Cl       15.5475   32.0202   26.2415  Cl    
29   H        19.0241   27.7780   20.1552  H     
30   H        18.2945   29.2476   20.8141  H     
31   H        16.8726   26.6339   20.0845  H     
32   H        17.1922   27.2257   21.7202  H     
33   H        14.8641   27.5762   20.9520  H     
34   H        15.0657   27.9742   18.6546  H     
35   H        15.3142   31.5162   15.5374  H     
36   H        16.0586   33.5675   16.3054  H     
37   H        16.0132   32.9962   17.9270  H     
38   H        18.2952   32.4529   17.8944  H     
39   H        20.1852   34.2373   17.8529  H     
40   H        20.7673   34.4442   16.2021  H     
41   H        20.6064   32.8196   16.8691  H     
42   H        17.9402   33.7123   14.4695  H     
43   H        19.1509   34.9674   14.7154  H     
44   H        17.5704   35.1527   15.4455  H     
45   H        12.6083   28.2230   19.5698  H     
46   H        12.1117   29.9013   19.8609  H     
47   H        13.0911   29.0713   21.0628  H     
48   H        14.2651   28.7273   16.5658  H     
49   H        15.8564   27.9933   16.2423  H     
50   H        15.1817   29.1786   15.1262  H     
51   H        20.0306   28.9232   18.3423  H     
52   H        19.0955   30.0288   17.1960  H     
53   H        15.6421   31.3279   19.2777  H     
54   H        14.7384   30.1695   24.6627  H     
55   H        15.9505   33.4719   24.4426  H     
56   H        14.2510   32.9695   24.5228  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 1
     3    1    7 1
     4    1   20 1
     5    2    3 1
     6    3    4 1
     7    4    5 1
     8    4   19 1
     9    5    6 1
    10    5    8 1
    11    6    9 1
    12    6   21 1
    13    7   20 1
    14    8   16 1
    15    9   10 1
    16    9   17 1
    17    9   18 1
    18   10   11 1
    19   10   17 1
    20   11   12 1
    21   12   13 2
    22   13   14 1
    23   13   15 1
    24   19   22 1
    25   22   23 2
    26   22   24 am
    27   24   25 am
    28   25   26 1
    29   25   27 2
    30   26   28 1
    31    2   29 1
    32    2   30 1
    33    3   31 1
    34    3   32 1
    35    4   33 1
    36    5   34 1
    37   10   35 1
    38   11   36 1
    39   11   37 1
    40   12   38 1
    41   14   39 1
    42   14   40 1
    43   14   41 1
    44   15   42 1
    45   15   43 1
    46   15   44 1
    47   16   45 1
    48   16   46 1
    49   16   47 1
    50   18   48 1
    51   18   49 1
    52   18   50 1
    53   20   51 1
    54   20   52 1
    55   21   53 1
    56   24   54 1
    57   26   55 1
    58   26   56 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.8858
  Crash		| -2.5701
  Polar		| 0.8043
  FragIndex	| 1
  FragRMSD	| 1.237