Accuracy
rep739sys012g09pt100ab
332 rep739sys012g09pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys012g09pt100ab
H=3.116+rep739sys012g09pt100a+rep739sys012g09pt100b 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 -1.05197622 +0 -0.32872451 +0 0.09670510 +0
C -0.62276223 +0 -1.62921637 +0 0.34508239 +0
C -0.37394932 +0 -2.04165234 +0 1.64974431 +0
C -0.55358748 +0 -1.15462266 +0 2.70542488 +0
C -0.98286486 +0 0.14454999 +0 2.45755322 +0
C -1.23234953 +0 0.55765195 +0 1.15256695 +0
H -1.24579989 +0 -0.00797817 +0 -0.91816690 +0
H -0.48285807 +0 -2.31789665 +0 -0.47694090 +0
H -0.03945858 +0 -3.05210518 +0 1.84198897 +0
H -0.35976381 +0 -1.47536900 +0 3.72029688 +0
H -1.12270563 +0 0.83454948 +0 3.27907088 +0
H -1.56592281 +0 1.56803756 +0 0.95828420 +0