CH3COOHrot.mol
  -ISIS-            3D

  8  7  0  0  0  0  0  0  0  0  0
   -1.5048    0.0434    0.0847 C   0  0  0  0  0
    0.0038   -0.0398    0.1126 C   0  0  0  0  0
   -1.7969    1.1005    0.2148 H   0  0  0  0  0
   -1.9214   -0.3276   -0.8625 H   0  0  0  0  0
   -1.9147   -0.5181    0.9382 H   0  0  0  0  0
    1.5181   -0.2318   -1.0106 H   0  0  0  0  0
    0.5430   -0.2114   -1.1411 O   0  0  0  0  0
    0.7039    0.0500    1.1115 O   0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1  4  1  0  0  0
  1  5  1  0  0  0
  2  7  1  0  0  0
  2  8  2  0  0  0
  6  7  1  0  0  0