Accuracy
rep739sys014g08pt100ab
358 rep739sys014g08pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys014g08pt100ab
H=2.647+rep739sys014g08pt100a+rep739sys014g08pt100b 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 -1.65044631 +0 -1.47820715 +0 -0.41789617 +0
C -2.96456218 +0 -1.55734798 +0 -0.09984553 +0
C -3.25879461 +0 -0.38796586 +0 0.67406384 +0
C -2.09933508 +0 0.30622812 +0 0.76246251 +0
H -1.82517474 +0 1.23174405 +0 1.23482931 +0
H -4.20529337 +0 -0.10958204 +0 1.10215441 +0
H -0.98456065 +0 -2.10902399 +0 -0.97665140 +0
H -3.64253002 +0 -2.34446809 +0 -0.37750458 +0
O -1.10411982 +0 -0.34501849 +0 0.10149850 +0