Accuracy
rep739sys050g03pt100ab
659 rep739sys050g03pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys050g03pt100ab
H=2.599+rep739sys050g03pt100a+rep739sys050g03pt100b 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 -1.91614543 +0 1.28949876 +0 0.90633557 +0
I -1.39586119 +0 -0.46393872 +0 0.10948469 +0
N -2.21709802 +0 2.30352603 +0 1.36629451 +0