Accuracy
rep739sys050g04pt100ab
660 rep739sys050g04pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys050g04pt100ab
H=2.442+rep739sys050g04pt100a+rep739sys050g04pt100b 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 -2.08844385 +0 1.38739754 +0 0.98069514 +0
I -1.52624794 +0 -0.50727502 +0 0.11971160 +0
H -2.37003509 +0 2.04224515 +0 0.16548414 +0
H -2.92154580 +0 1.20584740 +0 1.64799543 +0
H -1.22870163 +0 1.76823280 +0 1.51565012 +0