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CCL ch3ohgeom.dat | |
CH3+OH TS 3.5 A, GEOM FILE - inc steric hind 6 1,0,0,0,0,1.008 2,1,0,0,0.98,16.0 3,2,180.0,0,3.5,12.0 4,3,90.0,0,1.079,1.008 5,3,90.0,120,1.079,1.008 6,3,90.0,-120,1.079,1.008 1 2,2 1,2 3 |
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