W188(1)
  THINK    52920    3D                        W188(1)
 
 28 29                        999 V2000
    7.6417   -4.0508   26.3922 N      0  0  0         999     1                0.0000    0.0000    0.0000
    7.6635   -2.8781   25.9601 C      0  0  0         999     2                0.0000    0.0000    0.0000
    7.6898   -1.4737   25.4424 C      0  0  0         999     3                0.0000    0.0000    0.0000
    6.8718   -0.4816   26.0204 C      0  0  0         999     4                0.0000    0.0000    0.0000
    6.8486    0.8007   25.5896 N      0  0  0           1  1823                0.0000    0.0000    0.0000
    7.6507    1.1373   24.5511 C      0  0  0         999     6                0.0000    0.0000    0.0000
    8.5031    0.2075   23.9210 C      0  0  0         999     7                0.0000    0.0000    0.0000
    9.3724    0.6347   22.7796 C      0  0  0         999     8                0.0000    0.0000    0.0000
    8.6360    0.4498   21.4894 C      0  0  0         999     9                0.0000    0.0000    0.0000
    8.8747    1.1810   20.5579 O      0  0  0           1  1621                0.0000    0.0000    0.0000
    7.7086   -0.5305   21.3674 N      0  0  0         999    11                0.0000    0.0000    0.0000
    7.0083   -0.7024   20.1325 C      0  0  0         999    12                0.0000    0.0000    0.0000
    6.0461   -1.7168   20.0004 C      0  0  0         999    13                0.0000    0.0000    0.0000
    5.3909   -1.8479   18.7634 C      0  0  0         999    14                0.0000    0.0000    0.0000
    5.7164   -0.9552   17.7220 C      0  0  0         999    15                0.0000    0.0000    0.0000
    6.6397    0.0253   17.8505 N      0  0  0           1  1344                0.0000    0.0000    0.0000
    7.2789    0.1453   19.0388 C      0  0  0         999    17                0.0000    0.0000    0.0000
    8.5306   -1.1222   24.3718 C      0  0  0         999    18                0.0000    0.0000    0.0000
    6.2510   -0.7506   26.8233 H      0  0  0         999    19                0.0000    0.0000    0.0000
    7.6372    2.1276   24.2025 H      0  0  0         999    20                0.0000    0.0000    0.0000
    9.6332    1.6761   22.8977 H      0  0  0         999    21                0.0000    0.0000    0.0000
   10.2721    0.0374   22.7693 H      0  0  0         999    22                0.0000    0.0000    0.0000
    7.5197   -1.1156   22.1176 H      0  0  0         999    23                0.0000    0.0000    0.0000
    5.8227   -2.3579   20.8014 H      0  0  0         999    24                0.0000    0.0000    0.0000
    4.6712   -2.5984   18.6175 H      0  0  0         999    25                0.0000    0.0000    0.0000
    5.2186   -1.0560   16.8031 H      0  0  0         999    26                0.0000    0.0000    0.0000
    8.0028    0.8977   19.1495 H      0  0  0         999    27                0.0000    0.0000    0.0000
    9.1601   -1.8326   23.9228 H      0  0  0         999    28                0.0000    0.0000    0.0000
  1  2  3  0
  2  3  1  0
  3  4  1  0
  3 18  2  0
  4  5  2  0
  4 19  1  0
  5  6  1  0
  6  7  2  0
  6 20  1  0
  7  8  1  0
  7 18  1  0
  8  9  1  0
  8 21  1  0
  8 22  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 23  1  0
 12 13  1  0
 12 17  2  0
 13 14  2  0
 13 24  1  0
 14 15  1  0
 14 25  1  0
 15 16  2  0
 15 26  1  0
 16 17  1  0
 17 27  1  0
 18 28  1  0
M  END
> <STRUCTURE ID>
W188(1)
 
> <E-Torsion>
0
 
> <G-TOT>
-32.874
 
> <SMILES>
N#Cc2cc(CC(Nc1(c{1344}nccc1))={1621}O)c{1823}nc2
 
> <E-VDW>
0
 
> <RMS>
0.221
 
> <Holes>
4
 
> <G-HB>
0
 
> <G-LIP>
-1.015
 
> <G-BAD>
2.387
 
> <G-GAP>
0
 
> <G-ROT>
7.314
 
> <G-NB>
-36.08
 
> <QUERY>
INTERACT
> <RESIDUE_1>
SER(144)A
> <RESIDUE_2>
GLU(166)A
> <RESIDUE_3>
GLN(189)A
$$$$
!Hits 1 from 1 of w188 in 39.266s for #1
