Accuracy
rep739sys009g08pt100ab
289 rep739sys009g08pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys009g08pt100ab
H=2.449+rep739sys009g08pt100a+rep739sys009g08pt100b 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 -1.27543427 +0 1.99228555 +0 0.52396617 +0
C -1.99719870 +0 2.45995766 +0 1.57022566 +0
C -1.93338010 +0 1.44826978 +0 2.58283507 +0
C -1.17758779 +0 0.44885078 +0 2.06902027 +0
H -0.85485178 +0 -0.50402707 +0 2.44682880 +0
H -2.38989252 +0 1.46936881 +0 3.55636999 +0
H -1.03678728 +0 2.38657665 +0 -0.44614884 +0
H -2.51129296 +0 3.40306643 +0 1.62068292 +0
O -0.76665594 +0 0.76288565 +0 0.81046311 +0