Accuracy
rep739sys008g03pt100ab
268 rep739sys008g03pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys008g03pt100ab
H=1.985+rep739sys008g03pt100a+rep739sys008g03pt100b HR=NCIA HWT=10
C 0.00000000 +0 0.00000000 +0 -1.70000000 +0
C -1.19588085 +1 0.00000000 +0 -1.70000000 +0
H 1.06144689 +0 0.00071410 +1 -1.70000000 +0
H -2.25730014 +0 0.00027970 +0 -1.70010773 +0
C 0.00000000 +0 0.00000000 +0 2.37091593 +0
O 0.00000000 +0 0.00000000 +0 1.16225800 +0
C 0.83364542 +0 0.98368676 +0 3.16663238 +0
C -0.83163633 +0 -0.98210441 +0 3.16829787 +0
H 1.55342670 +0 0.44572081 +0 3.78802160 +0
H -0.19544076 +0 -1.56167302 +0 3.84019103 +0
H 0.19974832 +0 1.55911498 +0 3.84417561 +0
H 1.36117668 +0 1.65471295 +0 2.49627977 +0
H -1.36306445 +0 -1.65269032 +0 2.49797504 +0
H -1.54791585 +0 -0.44677191 +0 3.79435837 +0