CO+2.mol
  -ISIS-            3D

  2  1  0  0  0  0  0  0  0  0  0
   -0.6561    0.0000    0.0000 C   0  0  0  0  0
    0.4983    0.0000    0.0000 O   0  0  0  0  0
  1  2  3  0  0  0
<CHARGE>
 2