C8H18
APtclcactv08041422543D 0   0.00000     0.00000
 
 26 25  0  0  0  0  0  0  0  0999 V2000
    1.2782    0.6493   -1.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1280    0.0688    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    0.5166    0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    0.5684    0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3583    0.1174   -0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6601   -1.3564    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5885    0.9625    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1038   -1.4590   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2087    0.2934   -1.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4376    0.3303   -2.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2954    1.7377   -1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3251    1.6050    0.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2008    0.1031    1.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383    0.1607    0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2838    0.1571    1.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1620    1.6570    0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1077    0.2440   -1.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -1.5230    1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6227   -1.6194   -0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8790   -1.9767   -0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3735    2.0124   -0.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4293    0.6412   -0.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8392    0.8359    1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1249   -1.8361   -0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168   -1.8606    0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5524   -1.7686   -0.9503 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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  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
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 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  0.0
3 -.5828
4 -.3970
5 -.2
6 -.5828
7 -.5828
8 -.5828
9  .1942
10 .1942
11 .1942
12 .1942
13 .1942
14 .1942
15 .1985
16 .1985
17 .2
18 .1942
19 .1942
20 .1942
21 .1942
22 .1942
23 .1942
24 .1942
25 .1942
26 .1942
$$$$
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