Accuracy
rep739sys013g07pt100ab
342 rep739sys013g07pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys013g07pt100ab
H=1.430+rep739sys013g07pt100a+rep739sys013g07pt100b 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 -1.24232714 +0 1.03360168 +0 0.66509162 +0
H -2.31130147 +0 0.98347065 +0 0.85472750 +0
H -1.02288109 +0 1.81100486 +0 -0.05695943 +0
H -0.69874130 +0 1.15583249 +0 1.59457215 +0
N -0.85163990 +0 -0.28305732 +0 0.06679857 +0
O -0.52517580 +0 -1.16840688 +0 0.83650133 +0
O -0.91345824 +0 -0.38313825 +0 -1.14543710 +0