Accuracy
rep739sys012g08pt100ab
331 rep739sys012g08pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys012g08pt100ab
H=2.173+rep739sys012g08pt100a+rep739sys012g08pt100b 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 -1.13633166 +0 -0.37698819 +0 0.08939966 +0
H -2.16584689 +0 -0.71872307 +0 0.17032346 +0
H -0.69518084 +0 -0.76913165 +0 -0.82491235 +0
H -1.11515050 +0 0.70952300 +0 0.06462456 +0
H -0.56808517 +0 -0.73159078 +0 0.94656821 +0