butane1r.mol
  -ISIS-            3D

 13 12  0  0  0  0  0  0  0  0  0
   -0.0034   -0.0063    0.0001 C   0  0  0  0  0
    1.5614    0.0110   -0.0004 C   0  0  0  0  0
    2.1368    1.3893    0.0000 C   0  0  0  0  0
    2.2889    1.9349    0.9365 H   0  0  0  0  0
    2.2924    1.9348   -0.9365 H   0  0  0  0  0
    1.9069   -0.5512    0.8902 H   0  0  0  0  0
    1.9074   -0.5502   -0.8917 H   0  0  0  0  0
   -0.5748   -1.4367    0.0005 C   0  0  0  0  0
   -0.2438   -1.9991    0.8926 H   0  0  0  0  0
   -1.6788   -1.4279    0.0006 H   0  0  0  0  0
   -0.2424   -1.9982   -0.8914 H   0  0  0  0  0
   -0.3628    0.5497   -0.8860 H   0  0  0  0  0
   -0.3634    0.5495    0.8864 H   0  0  0  0  0
  1  2  1  0  0  0
  1  8  1  0  0  0
  1 12  1  0  0  0
  1 13  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 11  1  0  0  0
<MULTIPLICITY>
 2