O2+q.mol
  -ISIS-            3D

  2  1  0  0  0  0  0  0  0  0  0
   -0.7061    0.0000    0.0000 O   0  0  0  0  0
    0.7062    0.0000    0.0000 O   0  0  0  0  0
  1  2  2  0  0  0
<CHARGE>
 1 
<MULTIPLICITY>
 4