Accuracy
rep739sys007g08pt100ab
255 rep739sys007g08pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys007g08pt100ab
H=1.867+rep739sys007g08pt100a+rep739sys007g08pt100b HR=NCIA HWT=10
F 0.65549693 +0 -0.27452436 +0 1.56871061 +0
H 0.30449693 +1 -0.12752436 +0 0.72871061 +0
C -0.04383336 +0 -0.70225814 +1 -1.59362778 +0
C -0.70263732 +0 -0.17853754 +0 -2.65476589 +0
C -1.32208401 +0 1.02512394 +0 -2.18524713 +0
C -0.98849091 +0 1.13442186 +0 -0.87725798 +0
H -1.21303661 +0 1.85707490 +0 -0.11422075 +0
H -1.93038547 +0 1.70928727 +0 -2.74961302 +0
H 0.55714737 +0 -1.58165630 +0 -1.45570740 +0
H -0.74584568 +0 -0.59132574 +0 -3.64674973 +0
O -0.20766691 +0 0.08697161 +0 -0.49698064 +0