Accuracy
rep739sys001g13pt100ab
167 rep739sys001g13pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys001g13pt100ab
H=2.944+rep739sys001g13pt100a+rep739sys001g13pt100b 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 1.42630879 +0 1.11805280 +0 -0.02665998 +0
C 2.36694118 +0 1.85630710 +0 -0.04461244 +0
H 0.59101934 +0 0.46328736 +0 -0.01104709 +0
H 3.20162696 +0 2.51178846 +0 -0.06057610 +0