Accuracy
rep739sys013g13pt100ab
348 rep739sys013g13pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys013g13pt100ab
H=1.588+rep739sys013g13pt100a+rep739sys013g13pt100b 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 -0.52838362 +0 -0.69423858 +0 1.47819770 +0
H -1.46625508 +0 -1.08437970 +0 1.86467929 +0
H -0.21355911 +0 0.16931376 +0 2.05181159 +0
H 0.22177360 +0 -1.47565927 +0 1.44648261 +0
N -0.79668271 +0 -0.24894967 +0 0.07323671 +0
O -0.64791125 +0 -1.07445782 +0 -0.80952507 +0
O -1.17005940 +0 0.89958660 +0 -0.08426653 +0