butane.mol
  -ISIS-            3D

 14 13  0  0  0  0  0  0  0  0  0
   -0.0005   -0.0060    0.0001 C   0  0  0  0  0
    1.5409    0.0061    0.0000 C   0  0  0  0  0
    2.1268    1.4292   -0.0001 C   0  0  0  0  0
    1.7931    1.9916    0.8905 H   0  0  0  0  0
    3.2305    1.4202   -0.0005 H   0  0  0  0  0
    1.7946    1.9926   -0.8908 H   0  0  0  0  0
    1.9069   -0.5535    0.8843 H   0  0  0  0  0
    1.9083   -0.5525   -0.8846 H   0  0  0  0  0
   -0.5864   -1.4291    0.0002 C   0  0  0  0  0
   -0.2542   -1.9925    0.8909 H   0  0  0  0  0
   -1.6900   -1.4201    0.0006 H   0  0  0  0  0
   -0.2527   -1.9915   -0.8904 H   0  0  0  0  0
   -0.3665    0.5536   -0.8842 H   0  0  0  0  0
   -0.3678    0.5526    0.8847 H   0  0  0  0  0
  1  2  1  0  0  0
  1  9  1  0  0  0
  1 13  1  0  0  0
  1 14  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  2  8  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3  6  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 12  1  0  0  0