C8H18
APtclcactv08041422523D 0   0.00000     0.00000
 
 26 25  0  0  0  0  0  0  0  0999 V2000
    4.3858    0.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1043   -0.5587   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8891    0.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6076   -0.4648   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6076    0.4648   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8891   -0.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1043    0.5587   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3858   -0.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4095    0.9060    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2516   -0.3852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4095    0.9060   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0807   -1.1875   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0807   -1.1875    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9128    0.9998    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9128    0.9998   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -1.0937   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -1.0937    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5839    1.0937    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5839    1.0937   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9128   -0.9998   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9128   -0.9998    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0807    1.1875    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0807    1.1875   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4095   -0.9060   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4095   -0.9060    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2516    0.3852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
M  END
> <JMOL_PARTIAL_CHARGES>
26
1 -.5828
2 -.4226
3 -.3970
4 -.3970
5 -.3970
6 -.3970
7 -.4226
8 -.5828
9  .1973
10  .1989
11 .1973
12 .2036
13 .2036
14 .2008
15 .2008
16 .2008
17 .2008
18 .2008
19 .2008
20 .2008
21 .2008
22 .2036
23 .2036
24 .1973
25 .1973
26 .1989
$$$$
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