W187(1)
  THINK    6 420    3D                        W187(1)
 
 34 36                        999 V2000
    7.6884   -2.6775   22.0571 O      0  0  0         999     1                0.0000    0.0000    0.0000
    7.4280   -3.3518   23.0250 C      0  0  0         999     2                0.0000    0.0000    0.0000
    8.0419   -3.0120   24.3474 C      0  0  0         999     3                0.0000    0.0000    0.0000
    7.9530   -1.5355   24.5783 C      0  0  0         999     4                0.0000    0.0000    0.0000
    7.0128   -1.0075   25.4865 C      0  0  0         999     5                0.0000    0.0000    0.0000
    6.8829    0.3170   25.7294 N      0  0  0           1  1823                0.0000    0.0000    0.0000
    7.6971    1.1691   25.0614 C      0  0  0         999     7                0.0000    0.0000    0.0000
    8.6678    0.7230   24.1409 C      0  0  0         999     8                0.0000    0.0000    0.0000
    9.4978    1.6428   23.4761 C      0  0  0         999     9                0.0000    0.0000    0.0000
   10.4654    1.1862   22.5623 C      0  0  0         999    10                0.0000    0.0000    0.0000
   10.6037   -0.1905   22.3126 C      0  0  0         999    11                0.0000    0.0000    0.0000
    9.7731   -1.1122   22.9777 C      0  0  0         999    12                0.0000    0.0000    0.0000
    8.8062   -0.6556   23.8923 C      0  0  0         999    13                0.0000    0.0000    0.0000
    6.5864   -4.4080   22.9145 N      0  0  0           1  1309                0.0000    0.0000    0.0000
    6.2817   -5.2028   24.0637 C      0  0  0         999    15                0.0000    0.0000    0.0000
    5.4084   -6.2987   23.9488 C      0  0  0         999    16                0.0000    0.0000    0.0000
    5.1070   -7.0810   25.0789 C      0  0  0         999    17                0.0000    0.0000    0.0000
    5.6786   -6.7677   26.3247 C      0  0  0         999    18                0.0000    0.0000    0.0000
    6.5530   -5.6706   26.4407 C      0  0  0         999    19                0.0000    0.0000    0.0000
    6.8553   -4.8891   25.3104 C      0  0  0         999    20                0.0000    0.0000    0.0000
    7.5118   -3.5303   25.1328 H      0  0  0         999    21                0.0000    0.0000    0.0000
    9.0784   -3.3154   24.3518 H      0  0  0         999    22                0.0000    0.0000    0.0000
    6.3835   -1.6740   25.9987 H      0  0  0         999    23                0.0000    0.0000    0.0000
    7.6019    2.2001   25.2355 H      0  0  0         999    24                0.0000    0.0000    0.0000
    9.3955    2.6712   23.6618 H      0  0  0         999    25                0.0000    0.0000    0.0000
   11.0847    1.8742   22.0664 H      0  0  0         999    26                0.0000    0.0000    0.0000
   11.3258   -0.5309   21.6305 H      0  0  0         999    27                0.0000    0.0000    0.0000
    9.8752   -2.1405   22.7913 H      0  0  0         999    28                0.0000    0.0000    0.0000
    6.1906   -4.6251   22.0559 H      0  0  0         999    29                0.0000    0.0000    0.0000
    4.9809   -6.5336   23.0190 H      0  0  0         999    30                0.0000    0.0000    0.0000
    4.4547   -7.8992   24.9918 H      0  0  0         999    31                0.0000    0.0000    0.0000
    5.4534   -7.3517   27.1678 H      0  0  0         999    32                0.0000    0.0000    0.0000
    6.9798   -5.4356   27.3709 H      0  0  0         999    33                0.0000    0.0000    0.0000
    7.5087   -4.0717   25.3968 H      0  0  0         999    34                0.0000    0.0000    0.0000
  1  2  2  0
  2  3  1  0
  2 14  1  0
  3  4  1  0
  3 21  1  0
  3 22  1  0
  4  5  1  0
  4 13  2  0
  5  6  2  0
  5 23  1  0
  6  7  1  0
  7  8  2  0
  7 24  1  0
  8  9  1  0
  8 13  1  0
  9 10  2  0
  9 25  1  0
 10 11  1  0
 10 26  1  0
 11 12  2  0
 11 27  1  0
 12 13  1  0
 12 28  1  0
 14 15  1  0
 14 29  1  0
 15 16  2  0
 15 20  1  0
 16 17  1  0
 16 30  1  0
 17 18  2  0
 17 31  1  0
 18 19  1  0
 18 32  1  0
 19 20  2  0
 19 33  1  0
 20 34  1  0
M  END
> <STRUCTURE ID>
W187(1)
 
> <E-Torsion>
0
 
> <G-TOT>
-27.085
 
> <SMILES>
O=C({1309}Nc1(ccccc1))Cc3c2c(cccc2)c{1823}nc3
 
> <E-VDW>
0
 
> <RMS>
0.886
 
> <Holes>
-85
 
> <G-HB>
0
 
> <G-LIP>
-6.042
 
> <G-BAD>
14.683
 
> <G-GAP>
0
 
> <G-ROT>
10.24
 
> <G-NB>
-42.032
 
> <QUERY>
INTERACT
> <RESIDUE_1>
ASN(142)A
> <RESIDUE_2>
GLN(189)A
$$$$
!Hits 1 from 1 of w187 in 61.016s for #1
