Models/Propanol.mol
From NMReDATA
Revision as of 19:12, 18 February 2019 by Angel.herraez (talk | contribs) (test - a MOL-formatted model)
C3H8O APtclcactv02181912073D 0 0.00000 0.00000
12 11 0 0 0 0 0 0 0 0999 V2000 0.5267 -0.4947 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5950 0.5458 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9499 -0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7922 0.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4436 -1.1185 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4436 -1.1185 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5119 1.1696 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5119 1.1696 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0330 -0.7887 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0330 -0.7887 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7490 0.5764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5508 -0.4305 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0
M END
