Accuracy
rep739sys013g06pt100ab
341 rep739sys013g06pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys013g06pt100ab
H=2.596+rep739sys013g06pt100a+rep739sys013g06pt100b 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
N -1.29411543 +0 -0.43012175 +0 0.10150424 +0
C -2.05542091 +0 0.67119736 +0 0.69220229 +0
H -1.35145944 +0 -1.25951075 +0 0.67672815 +0
H -1.96312552 +0 1.55267718 +0 0.05792799 +0
H -1.62488694 +0 0.92499422 +0 1.66102305 +0
H -3.12359392 +0 0.47191609 +0 0.83982477 +0
H -1.66157760 +0 -0.67759287 +0 -0.80728375 +0