Accuracy
rep739sys004g10pt100ab
203 rep739sys004g10pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys004g10pt100ab
H=2.139+rep739sys004g10pt100a+rep739sys004g10pt100b HR=NCIA HWT=10
C -1.48554766 +0 -1.16448888 +0 0.02776725 +0
H -0.62954766 +1 -0.49348888 +0 0.01176725 +0
H -1.45254766 +0 -1.77248888 +1 0.92976725 +0
H -2.40354766 +0 -0.58248888 +0 0.01676725 +0
H -1.45554766 +0 -1.81148888 +0 -0.84623275 +0
C 1.90049168 +0 1.48975457 +0 -0.03552321 +0
H 2.73864246 +0 2.14782863 +0 -0.05157954 +0
N 0.99940691 +0 0.78341360 +0 -0.01868050 +0