Accuracy
rep739sys013g05pt100ab
340 rep739sys013g05pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys013g05pt100ab
H=2.297+rep739sys013g05pt100a+rep739sys013g05pt100b 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 -2.35147715 +0 -0.78155429 +0 0.18443864 +0
H -3.36027584 +0 -1.11595683 +0 0.26391283 +0
N -1.26786395 +0 -0.42139661 +0 0.09944520 +0