W189(19)
  THINK    52920    3D                        W189(19)
 
 32 33                        999 V2000
    7.8048    1.6672   20.4546 C      0  0  0         999     1                0.0000    0.0000    0.0000
    7.2264    0.9400   19.2809 C      0  0  0         999     2                0.0000    0.0000    0.0000
    6.0762    1.4174   18.6283 C      0  0  0         999     3                0.0000    0.0000    0.0000
    5.5765    0.7043   17.5196 C      0  0  0         999     4                0.0000    0.0000    0.0000
    6.1473   -0.4293   17.0515 N      0  0  0           1  1344                0.0000    0.0000    0.0000
    7.2493   -0.8955   17.6865 C      0  0  0         999     6                0.0000    0.0000    0.0000
    7.8163   -0.2396   18.7985 C      0  0  0         999     7                0.0000    0.0000    0.0000
    8.9835   -0.7717   19.4304 N      0  0  0         999  1309                0.0000    0.0000    0.0000
    9.5205   -0.1409   20.5027 C      0  0  0         999     9                0.0000    0.0000    0.0000
    9.0133    0.8710   20.9247 O      0  0  0           1  1621                0.0000    0.0000    0.0000
   10.7424   -0.6979   21.1643 C      0  0  0         999    11                0.0000    0.0000    0.0000
   10.7126   -0.3799   22.6268 C      0  0  0         999    12                0.0000    0.0000    0.0000
   11.9159   -0.2086   23.3335 C      0  0  0         999    13                0.0000    0.0000    0.0000
   11.8892    0.0893   24.7083 C      0  0  0         999    14                0.0000    0.0000    0.0000
   10.6592    0.2160   25.3775 C      0  0  0         999    15                0.0000    0.0000    0.0000
    9.4539    0.0447   24.6708 C      0  0  0         999    16                0.0000    0.0000    0.0000
    8.1436    0.1783   25.3823 C      0  0  0         999    17                0.0000    0.0000    0.0000
    7.0495    0.2900   25.9765 N      0  0  0           1  1823                0.0000    0.0000    0.0000
    9.4805   -0.2522   23.2957 C      0  0  0         999    19                0.0000    0.0000    0.0000
    8.6795    1.1430   20.8101 H      0  0  0         999    20                0.0000    0.0000    0.0000
    7.0698    1.7154   21.2444 H      0  0  0         999    21                0.0000    0.0000    0.0000
    8.0807    2.6683   20.1577 H      0  0  0         999    22                0.0000    0.0000    0.0000
    5.5974    2.2906   18.9611 H      0  0  0         999    23                0.0000    0.0000    0.0000
    4.7205    1.0705   17.0340 H      0  0  0         999    24                0.0000    0.0000    0.0000
    7.6981   -1.7784   17.3376 H      0  0  0         999    25                0.0000    0.0000    0.0000
    9.3908   -1.5842   19.0915 H      0  0  0         999    26                0.0000    0.0000    0.0000
   10.7657   -1.7693   21.0306 H      0  0  0         999    27                0.0000    0.0000    0.0000
   11.6238   -0.2605   20.7189 H      0  0  0         999    28                0.0000    0.0000    0.0000
   12.8351   -0.3030   22.8349 H      0  0  0         999    29                0.0000    0.0000    0.0000
   12.7886    0.2170   25.2350 H      0  0  0         999    30                0.0000    0.0000    0.0000
   10.6397    0.4383   26.4035 H      0  0  0         999    31                0.0000    0.0000    0.0000
    8.5814   -0.3786   22.7684 H      0  0  0         999    32                0.0000    0.0000    0.0000
  1  2  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  3 23  1  0
  4  5  2  0
  4 24  1  0
  5  6  1  0
  6  7  2  0
  6 25  1  0
  7  8  1  0
  8  9  1  0
  8 26  1  0
  9 11  1  0
  9 10  2  0
 11 12  1  0
 11 27  1  0
 11 28  1  0
 12 13  2  0
 12 19  1  0
 13 14  1  0
 13 29  1  0
 14 15  2  0
 14 30  1  0
 15 16  1  0
 15 31  1  0
 16 17  1  0
 16 19  2  0
 17 18  3  0
 19 32  1  0
M  END
> <STRUCTURE ID>
W189(19)
 
> <E-Torsion>
0.001
 
> <G-TOT>
-38.573
 
> <SMILES>
Cc2c(NC(={1621}O)Cc1(cc(C#{1823}N)ccc1))c{1344}ncc2
 
> <E-VDW>
0
 
> <RMS>
0.144
 
> <Holes>
56
 
> <G-HB>
0
 
> <G-LIP>
-3.043
 
> <G-BAD>
5.654
 
> <G-GAP>
0
 
> <G-ROT>
7.68
 
> <G-NB>
-43.385
 
> <QUERY>
INTERACT
> <RESIDUE_1>
SER(144)A
> <RESIDUE_2>
GLU(166)A
> <RESIDUE_3>
GLN(189)A
$$$$
!Hits 1 from 1 of w189 in 57.859s for #1
