Accuracy
rep739sys014g09pt100ab
359 rep739sys014g09pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys014g09pt100ab
H=2.598+rep739sys014g09pt100a+rep739sys014g09pt100b 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 -1.88847581 +0 -0.99902133 +0 1.27832886 +0
H -2.25567608 +0 -2.01114084 +0 1.08508789 +0
H -1.97966069 +0 -0.34291336 +0 -0.56285708 +0
H -2.70660113 +0 -0.39568284 +0 1.68091006 +0
H -1.10264268 +0 -1.05552726 +0 2.02748997 +0
O -1.31016406 +0 -0.40940378 +0 0.12043955 +0