Accuracy
rep739sys041g03pt100ab
600 rep739sys041g03pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys041g03pt100ab
H=2.346+rep739sys041g03pt100a+rep739sys041g03pt100b HR=NCIA HWT=10
H 2.62999732 +0 0.71779182 +0 -1.38916413 +0
H 2.35199732 +1 1.93979182 +0 0.25283587 +0
H 3.01699732 +0 0.00079182 +1 0.50883587 +0
P 1.93999732 +0 0.64479182 +0 -0.15216413 +0
C -1.70581596 +0 1.16479689 +0 0.81338235 +0
Br -1.23808736 +0 -0.41149985 +0 0.09710966 +0
N -2.00636584 +0 2.17752538 +0 1.27297213 +0