C7H16
APtclcactv08041422513D 0   0.00000     0.00000
 
 23 22  0  0  0  0  0  0  0  0999 V2000
    3.7477    0.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4985   -0.5124   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2492    0.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.5124   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2492    0.3710   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4985   -0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7477    0.3710   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7477    1.0003    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6377   -0.2584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7477    1.0003   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4985   -1.1417   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4985   -1.1417    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2492    1.0003    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2492    1.0003   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1417   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.1417    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2492    1.0003    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2492    1.0003   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4985   -1.1417   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4985   -1.1417    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6377   -0.2584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7477    1.0003    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7477    1.0003   -0.8900 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
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 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
  5 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
M  END
> <JMOL_PARTIAL_CHARGES>
23
1 -.5828
2 -.4226
3 -.3970
4 -.3970
5 -.3970
6 -.4226
7 -.5828
8  .1973
9  .1989
10 .1973
11 .2036
12 .2036
13 .2008
14 .2008
15 .2008
16 .2008
17 .2008
18 .2008
19 .2036
20 .2036
21 .1989
22 .1973
23 .1973
$$$$
Spartan mulcharges