Accuracy
rep739sys026g03pt100ab
494 rep739sys026g03pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys026g03pt100ab
H=2.250+rep739sys026g03pt100a+rep739sys026g03pt100b 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 -1.07422424 +0 0.86422824 +0 0.56363257 +0
F -0.74438170 +0 -0.24740819 +0 0.05838575 +0
N -1.37442834 +0 1.87576489 +0 1.02258038 +0