Accuracy
rep739sys011g08pt100ab
317 rep739sys011g08pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys011g08pt100ab
H=2.899+rep739sys011g08pt100a+rep739sys011g08pt100b HR=NCIA HWT=10
H 2.62999732 +0 0.71779182 +0 -1.38916413 +0
H 2.35199732 +1 1.93979182 +0 0.25283587 +0
H 3.01699732 +0 0.00079182 +1 0.50883587 +0
P 1.93999732 +0 0.64479182 +0 -0.15216413 +0
C -1.19679582 +0 -0.39777589 +0 0.09387095 +0
C -2.32870894 +0 -0.77322468 +0 0.18298822 +0
H -0.19230578 +0 -0.06391617 +0 0.01508355 +0
H -3.33344506 +0 -1.10617501 +0 0.26211095 +0