Accuracy
rep739sys004g06pt100ab
199 rep739sys004g06pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys004g06pt100ab
H=2.323+rep739sys004g06pt100a+rep739sys004g06pt100b HR=NCIA HWT=10
C -2.73533144 +0 -0.05993277 +0 0.22294989 +0
H -3.79733144 +1 -0.08393277 +0 0.30894989 +0
N -1.59433144 +0 -0.03493277 +1 0.12994989 +0
C 1.23688943 +0 0.02710100 +0 -0.10081570 +0
C 2.42855633 +0 0.05386944 +0 -0.19748233 +0
H 0.17920285 +0 0.00392644 +0 -0.01460637 +0
H 3.48625186 +0 0.07779535 +0 -0.28303183 +0