Accuracy
rep739sys039g03pt100ab
582 rep739sys039g03pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys039g03pt100ab
H=2.215+rep739sys039g03pt100a+rep739sys039g03pt100b 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 -2.15998172 +0 -0.29632948 +0 0.41657730 +0
Br -0.74185557 +0 0.73820725 +0 0.78424563 +0
N -3.07078371 +0 -0.96118831 +0 0.18083493 +0