@<TRIPOS>MOLECULE
BindingDB_11391
 52 55 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        -2.9068    3.8578   14.4107  C     
2    C        -2.6493    4.9072   13.5927  C     
3    N        -3.5135    5.9768   13.4894  N     
4    C        -3.0856    7.2680   13.2707  C     
5    C        -3.7232    8.0908   12.3123  C     
6    C        -3.2552    9.3940   12.0665  C     
7    C        -2.1331    9.8797   12.7539  C     
8    C        -1.4964    9.0826   13.7253  C     
9    C        -1.9832    7.7869   13.9849  C     
10   S        -5.1503    5.8557   13.9222  S     
11   O        -5.5248    6.9464   15.0234  O     
12   O        -6.1946    5.7646   12.7218  O     
13   C        -4.1236    3.5931   15.0299  C     
14   C        -5.2372    4.4062   14.8410  C     
15   C        -4.4038    2.4664   15.8287  C     
16   C        -5.7304    2.3855   16.2714  C     
17   S        -6.5843    3.7433   15.6679  S     
18   N        -5.9668    1.0378   18.8074  N     
19   S        -6.4517    1.1214   17.2050  S     
20   O        -8.0375    1.2343   17.1881  O     
21   O        -6.1643   -0.2778   16.5111  O     
22   C        -1.4157    4.9408   12.7773  C     
23   C         0.7292    4.0917   10.4841  C     
24   C         0.8049    4.0366   12.0288  C     
25   C        -1.1532    2.5255   12.0239  C     
26   C        -1.1459    2.5719   10.4740  C     
27   N        -0.5255    3.7331   12.6584  N     
28   O         0.1689    2.8732    9.9630  O     
29   O        -0.3450    9.5189   14.3233  O     
30   C        -0.5519   10.1019   15.6150  C     
31   H        -2.1928    3.1911   14.5721  H     
32   H        -4.5227    7.7423   11.7777  H     
33   H        -3.7106    9.9758   11.3638  H     
34   H        -1.7725   10.8117   12.5415  H     
35   H        -1.4994    7.2054   14.6761  H     
36   H        -3.7095    1.7459   16.0427  H     
37   H        -6.4456    1.5597   19.4715  H     
38   H        -5.3151    0.3712   19.0887  H     
39   H        -1.7119    5.2474   11.7749  H     
40   H        -0.8112    5.7445   13.1903  H     
41   H         0.1441    4.9525   10.1616  H     
42   H         1.7406    4.2065   10.0785  H     
43   H         1.5055    3.2536   12.3171  H     
44   H         1.2196    4.9747   12.4005  H     
45   H        -2.1856    2.3871   12.3565  H     
46   H        -0.5971    1.6439   12.3478  H     
47   H        -1.4436    1.5968   10.0817  H     
48   H        -1.8601    3.3097   10.1079  H     
49   H        -0.2852    3.4786   13.6183  H     
50   H        -1.2433   10.9445   15.5558  H     
51   H         0.4064   10.4817   15.9786  H     
52   H        -0.9214    9.3624   16.3362  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1   13 1
     3    2    3 1
     4    2   22 1
     5    3    4 1
     6    3   10 1
     7    4    5 2
     8    4    9 1
     9    5    6 1
    10    6    7 2
    11    7    8 1
    12    8    9 2
    13    8   29 1
    14   10   11 2
    15   10   12 2
    16   10   14 1
    17   13   14 2
    18   13   15 1
    19   14   17 1
    20   15   16 2
    21   16   17 1
    22   16   19 1
    23   18   19 am
    24   19   20 2
    25   19   21 2
    26   22   27 1
    27   23   24 1
    28   23   28 1
    29   24   27 1
    30   25   26 1
    31   25   27 1
    32   26   28 1
    33   29   30 1
    34    1   31 1
    35    5   32 1
    36    6   33 1
    37    7   34 1
    38    9   35 1
    39   15   36 1
    40   18   37 1
    41   18   38 1
    42   22   39 1
    43   22   40 1
    44   23   41 1
    45   23   42 1
    46   24   43 1
    47   24   44 1
    48   25   45 1
    49   25   46 1
    50   26   47 1
    51   26   48 1
    52   27   49 1
    53   30   50 1
    54   30   51 1
    55   30   52 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.5874
  Crash		| -2.3998
  Polar		| 4.1344
  FragIndex	| 1
  FragRMSD	| 0.937