Accuracy
rep739sys020g12pt100ab
448 rep739sys020g12pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys020g12pt100ab
H=2.681+rep739sys020g12pt100a+rep739sys020g12pt100b 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 -2.35919347 +0 -1.28499391 +0 -0.89213861 +0
C -3.58427018 +0 -1.43537918 +0 -0.30868825 +0
C -3.65580321 +0 -0.82718908 +0 0.97439157 +0
C -2.48459483 +0 -0.22850147 +0 1.33762712 +0
H -2.26019157 +0 0.30169982 +0 2.24765941 +0
H -4.53720903 +0 -0.83492239 +0 1.59816234 +0
H -2.03069272 +0 -1.64221893 +0 -1.85275120 +0
H -4.40460167 +0 -1.96006001 +0 -0.77542937 +0
S -1.28648930 +0 -0.40200583 +0 0.11826320 +0