Accuracy
rep739sys004g13pt100ab
205 rep739sys004g13pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys004g13pt100ab
H=2.842+rep739sys004g13pt100a+rep739sys004g13pt100b HR=NCIA HWT=10
N 0.90760737 +0 -0.90314390 +0 -0.95946858 +0
C 2.25360737 +1 -0.33014390 +0 -0.92246858 +0
H 0.54060737 +0 -0.90514390 +1 -1.90146858 +0
H 2.61560737 +0 -0.32914390 +0 0.10553142 +0
H 2.20960737 +0 0.70885610 +0 -1.24946858 +0
H 2.99660737 +0 -0.84714390 +0 -1.54146858 +0
H 0.91460737 +0 -1.86414390 +0 -0.64546858 +0
C -0.63714441 +0 0.63401104 +0 0.67355122 +0
C -1.31615644 +0 1.30859959 +0 1.39049191 +0
H -0.03503364 +0 0.03486135 +0 0.03703549 +0
H -1.91902447 +0 1.90711864 +0 2.02683779 +0