Accuracy
rep739sys014g07pt100ab
357 rep739sys014g07pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys014g07pt100ab
H=2.358+rep739sys014g07pt100a+rep739sys014g07pt100b 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 -2.52864127 +0 -0.79015699 +0 0.23245059 +0
O -1.37941121 +0 -0.43104233 +0 0.12680524 +0
C -3.38468616 +0 -0.38122356 +0 1.41386059 +0
C -3.18740494 +0 -1.67158962 +0 -0.80729599 +0
H -3.71072773 +0 -1.26768548 +0 1.96294998 +0
H -3.56591021 +0 -2.58600891 +0 -0.34614946 +0
H -4.28780963 +0 0.12781346 +0 1.07143206 +0
H -2.82249899 +0 0.27039249 +0 2.07513218 +0
H -2.47564434 +0 -1.92331014 +0 -1.58925994 +0
H -4.04618553 +0 -1.15919730 +0 -1.24494768 +0