Accuracy
rep739sys014g06pt100ab
356 rep739sys014g06pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys014g06pt100ab
H=2.447+rep739sys014g06pt100a+rep739sys014g06pt100b HR=NCIA HWT=10
H 2.62999732 +0 0.71779182 +0 -1.38916413 +0
H 2.35199732 +1 1.93979182 +0 0.25283587 +0
H 3.01699732 +0 0.00079182 +1 0.50883587 +0
P 1.93999732 +0 0.64479182 +0 -0.15216413 +0
C -2.15232865 +0 0.40240862 +0 0.60748939 +0
H -2.59542244 +0 -0.06868150 +0 1.48970591 +0
H -1.39215447 +0 -1.21634400 +0 -0.18657181 +0
H -2.93537045 +0 0.56741501 +0 -0.13751829 +0
H -1.74774280 +0 1.36816894 +0 0.90004072 +0
O -1.06849847 +0 -0.35513403 +0 0.08380792 +0