butane2r.mol
  -ISIS-            3D

 13 12  0  0  0  0  0  0  0  0  0
    0.0051   -0.0073    0.0021 C   0  0  0  0  0
    1.5021    0.0043   -0.0148 C   0  0  0  0  0
    2.2729    1.2867   -0.0025 C   0  0  0  0  0
    1.8579    2.0052    0.7325 H   0  0  0  0  0
    3.3392    1.1293    0.2372 H   0  0  0  0  0
    2.2421    1.8094   -0.9875 H   0  0  0  0  0
    2.0262   -0.9320   -0.2460 H   0  0  0  0  0
   -0.6051   -1.3826    0.3518 C   0  0  0  0  0
   -0.2919   -1.7074    1.3596 H   0  0  0  0  0
   -1.7081   -1.3549    0.3291 H   0  0  0  0  0
   -0.2734   -2.1536   -0.3667 H   0  0  0  0  0
   -0.3890    0.3192   -0.9917 H   0  0  0  0  0
   -0.3625    0.7651    0.7113 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  7  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3  6  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 11  1  0  0  0
<MULTIPLICITY>
 2