Accuracy
rep739sys012g07pt100ab
330 rep739sys012g07pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys012g07pt100ab
H=2.423+rep739sys012g07pt100a+rep739sys012g07pt100b 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 -1.22976903 +0 -0.40873510 +0 0.09645721 +0
C -1.54158131 +0 0.64220817 +0 0.57439270 +0
H -0.95314522 +0 -1.34128120 +0 -0.32840399 +0
H -1.81848963 +0 1.57505276 +0 0.99834287 +0