Accuracy
rep739sys010g01pt100ab
302 rep739sys010g01pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys010g01pt100ab
H=2.176+rep739sys010g01pt100a+rep739sys010g01pt100b HR=NCIA HWT=10
C 1.61869433 +0 0.01354556 +0 -2.19663818 +0
O 0.90169433 +1 0.00754556 +0 -1.22363818 +0
C 1.08069433 +0 0.31954556 +1 -3.57963818 +0
C 3.09969433 +0 -0.28445444 +0 -2.09763819 +0
H 1.23969433 +0 -0.53645444 +0 -4.23963819 +0
H 3.36269433 +0 -1.12445444 +0 -2.74363819 +0
H 1.61869433 +0 1.16154556 +0 -4.01963818 +0
H 0.02069433 +0 0.54654556 +0 -3.52663818 +0
H 3.36669433 +0 -0.51545444 +0 -1.06963819 +0
H 3.67969433 +0 0.57354556 +0 -2.44263818 +0
C -1.74439051 +0 -0.01459741 +0 2.36721335 +0
O -1.02739051 +0 -0.00859741 +0 1.39421335 +0
C -2.14670688 +0 1.26761984 +0 3.06709153 +0
C -2.28658700 +0 -1.30225941 +0 2.95023611 +0
H -1.79192647 +0 1.25583221 +0 4.10034315 +0
H -1.99601899 +0 -1.39724927 +0 3.99839266 +0
H -3.23431936 +0 1.35392870 +0 3.10780860 +0
H -1.72813143 +0 2.12400154 +0 2.54810888 +0
H -1.91258163 +0 -2.15393311 +0 2.38791423 +0
H -3.37785235 +0 -1.29671978 +0 2.92381163 +0