Accuracy
rep739sys009g07pt100ab
288 rep739sys009g07pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys009g07pt100ab
H=2.299+rep739sys009g07pt100a+rep739sys009g07pt100b 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 -1.68146627 +0 1.67319709 +0 1.77754624 +0
O -0.99584949 +0 0.99095206 +0 1.05275292 +0
C -2.56506446 +0 1.06068979 +0 2.84518758 +0
C -1.70278394 +0 3.18285920 +0 1.66604795 +0
H -3.61066757 +0 1.31350100 +0 2.65435356 +0
H -2.72054737 +0 3.53697143 +0 1.49041444 +0
H -2.31554702 +0 1.46940397 +0 3.82636125 +0
H -2.44711969 +0 -0.01817162 +0 2.85441193 +0
H -1.05704202 +0 3.50694558 +0 0.85400152 +0
H -1.36817821 +0 3.63372271 +0 2.60218368 +0