Accuracy
rep739sys013g14pt100ab
349 rep739sys013g14pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys013g14pt100ab
H=2.642+rep739sys013g14pt100a+rep739sys013g14pt100b HR=NCIA HWT=10
C 2.68020461 +0 0.70509298 +0 -1.87918468 +0
C 2.39620460 +1 2.29409298 +0 0.44781533 +0
C 3.25720461 +0 -0.39490702 +1 0.66481533 +0
H 2.09520461 +0 1.39509298 +0 -2.48718467 +0
H 2.15820460 +0 2.36109298 +0 1.50881533 +0
H 3.22920461 +0 -1.41790702 +0 0.28981533 +0
H 2.63020461 +0 -0.27490702 +0 -2.35318468 +0
H 3.72020461 +0 1.03909298 +0 -1.86918468 +0
H 1.80020461 +0 3.04309298 +0 -0.07318468 +0
H 3.45420461 +0 2.52509298 +0 0.30781533 +0
H 3.05520461 +0 -0.42890702 +0 1.73581532 +0
H 4.25920460 +0 0.01009298 +0 0.50881532 +0
P 1.94920461 +0 0.60909298 +0 -0.17918467 +0
C -2.38019770 +0 0.28539539 +0 0.77117505 +0
C -3.71198059 +0 -0.08239258 +0 0.92097280 +0
C -4.13052107 +0 -1.29131527 +0 0.38092948 +0
C -3.19976807 +0 -2.07855155 +0 -0.28356724 +0
C -1.89075971 +0 -1.62061045 +0 -0.37888808 +0
N -1.47760168 +0 -0.46172516 +0 0.13583160 +0
H -2.02119409 +0 1.22334462 +0 1.18135018 +0
H -4.39976749 +0 0.56501957 +0 1.44724618 +0
H -5.15888823 +0 -1.61242003 +0 0.47682384 +0
H -3.47819374 +0 -3.02730396 +0 -0.72028454 +0
H -1.13961712 +0 -2.21070046 +0 -0.89115324 +0