W191(1)
  THINK    6 420    3D                        W191(1)
 
 43 45                        999 V2000
    3.0307    1.0284   21.1531 O      0  0  0         999     1                0.0000    0.0000    0.0000
    4.4195    0.6879   21.1506 S      0  0  0         999     2                0.0000    0.0000    0.0000
    4.5878   -0.6555   21.6110 O      0  0  0         999     3                0.0000    0.0000    0.0000
    5.2272    1.7191   22.1423 N      0  0  0         999     4                0.0000    0.0000    0.0000
    4.7199    1.6045   23.4958 C      0  0  0         999     5                0.0000    0.0000    0.0000
    3.2382    1.9566   23.4816 C      0  0  0         999     6                0.0000    0.0000    0.0000
    3.0534    3.3756   23.0420 C      0  0  0         999     7                0.0000    0.0000    0.0000
    1.8216    4.0209   23.2493 C      0  0  0         999     8                0.0000    0.0000    0.0000
    1.6463    5.3542   22.8357 C      0  0  0         999     9                0.0000    0.0000    0.0000
    2.7027    6.0433   22.2146 C      0  0  0         999    10                0.0000    0.0000    0.0000
    3.9365    5.3981   22.0066 C      0  0  0         999    11                0.0000    0.0000    0.0000
    4.1121    4.0651   22.4210 C      0  0  0         999    12                0.0000    0.0000    0.0000
    4.8837    0.1442   23.9500 C      0  0  0         999    13                0.0000    0.0000    0.0000
    6.3258   -0.1977   24.4098 C      0  0  0         999    14                0.0000    0.0000    0.0000
    6.9104    0.7886   25.2156 O      0  0  0           1  1823                0.0000    0.0000    0.0000
    6.8811    2.1218   24.7840 C      0  0  0         999    16                0.0000    0.0000    0.0000
    5.4665    2.6171   24.3771 C      0  0  0         999    17                0.0000    0.0000    0.0000
    5.0651    0.8417   19.4613 C      0  0  0         999    18                0.0000    0.0000    0.0000
    4.7300    1.9559   18.6749 C      0  0  0         999    19                0.0000    0.0000    0.0000
    5.2506    2.0237   17.3706 C      0  0  0         999    20                0.0000    0.0000    0.0000
    6.0896    0.9855   16.9171 C      0  0  0         999    21                0.0000    0.0000    0.0000
    6.4166   -0.0856   17.6761 N      0  0  0           1  1344                0.0000    0.0000    0.0000
    5.9066   -0.1567   18.9290 C      0  0  0         999    23                0.0000    0.0000    0.0000
    6.2014    1.4934   22.1331 H      0  0  0         999    24                0.0000    0.0000    0.0000
    2.8312    1.8334   24.4743 H      0  0  0         999    25                0.0000    0.0000    0.0000
    2.7206    1.2997   22.7982 H      0  0  0         999    26                0.0000    0.0000    0.0000
    1.0319    3.5073   23.7130 H      0  0  0         999    27                0.0000    0.0000    0.0000
    0.7259    5.8350   22.9911 H      0  0  0         999    28                0.0000    0.0000    0.0000
    2.5716    7.0384   21.9060 H      0  0  0         999    29                0.0000    0.0000    0.0000
    4.7258    5.9118   21.5421 H      0  0  0         999    30                0.0000    0.0000    0.0000
    5.0328    3.5845   22.2672 H      0  0  0         999    31                0.0000    0.0000    0.0000
    4.6078   -0.5112   23.1372 H      0  0  0         999    32                0.0000    0.0000    0.0000
    4.2109   -0.0341   24.7758 H      0  0  0         999    33                0.0000    0.0000    0.0000
    6.3105   -1.1318   24.9517 H      0  0  0         999    34                0.0000    0.0000    0.0000
    6.9405   -0.3256   23.5310 H      0  0  0         999    35                0.0000    0.0000    0.0000
    7.2631    2.7552   25.5709 H      0  0  0         999    36                0.0000    0.0000    0.0000
    7.5323    2.2152   23.9275 H      0  0  0         999    37                0.0000    0.0000    0.0000
    5.5584    3.5514   23.8432 H      0  0  0         999    38                0.0000    0.0000    0.0000
    4.8888    2.7869   25.2736 H      0  0  0         999    39                0.0000    0.0000    0.0000
    4.1093    2.7154   19.0496 H      0  0  0         999    40                0.0000    0.0000    0.0000
    5.0185    2.8343   16.7448 H      0  0  0         999    41                0.0000    0.0000    0.0000
    6.4791    1.0464   15.9439 H      0  0  0         999    42                0.0000    0.0000    0.0000
    6.1470   -0.9862   19.5262 H      0  0  0         999    43                0.0000    0.0000    0.0000
  1  2  2  0
  2 18  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 24  1  0
  5  6  1  0
  5 13  1  0
  5 17  1  0
  6  7  1  0
  6 25  1  0
  6 26  1  0
  7  8  2  0
  7 12  1  0
  8  9  1  0
  8 27  1  0
  9 10  2  0
  9 28  1  0
 10 11  1  0
 10 29  1  0
 11 12  2  0
 11 30  1  0
 12 31  1  0
 13 14  1  0
 13 32  1  0
 13 33  1  0
 14 15  1  0
 14 34  1  0
 14 35  1  0
 15 16  1  0
 16 17  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 19  1  0
 18 23  2  0
 19 20  2  0
 19 40  1  0
 20 21  1  0
 20 41  1  0
 21 22  2  0
 21 42  1  0
 22 23  1  0
 23 43  1  0
M  END
> <STRUCTURE ID>
W191(1)
 
> <E-Torsion>
0
 
> <G-TOT>
-25.288
 
> <SMILES>
O=S(NC1(CC{1823}OCC1)Cc2(ccccc2))(=O)c3c{1344}nccc3
 
> <E-VDW>
0
 
> <RMS>
1.466
 
> <Holes>
-187
 
> <G-HB>
0
 
> <G-LIP>
-1.561
 
> <G-BAD>
9.717
 
> <G-GAP>
0
 
> <G-ROT>
12.8
 
> <G-NB>
-41.439
 
> <QUERY>
INTERACT
> <RESIDUE_1>
SER(144)A
> <RESIDUE_2>
GLN(189)A
$$$$
!Hits 1 from 1 of w191 in 51.844s for #1
