Accuracy
rep739sys014g05pt100ab
355 rep739sys014g05pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys014g05pt100ab
H=2.381+rep739sys014g05pt100a+rep739sys014g05pt100b 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 -1.50568278 +0 -1.18933604 +0 1.01286002 +0
C -2.82929733 +0 -1.39088182 +0 0.80854697 +0
C -3.18047093 +0 -0.60440492 +0 -0.33648324 +0
C -2.04123698 +0 0.01028621 +0 -0.73443652 +0
H -1.80731917 +0 0.68970960 +0 -1.53352369 +0
H -4.14948691 +0 -0.51417731 +0 -0.79417967 +0
H -0.80382927 +0 -1.55761983 +0 1.73764253 +0
H -3.47771226 +0 -2.01764690 +0 1.39422317 +0
O -1.00633528 +0 -0.33447302 +0 0.07893214 +0