Accuracy
rep739sys005g06pt100ab
221 rep739sys005g06pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys005g06pt100ab
H=2.119+rep739sys005g06pt100a+rep739sys005g06pt100b 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 1.42663766 +0 0.03125849 +0 -0.11628160 +0
C 1.46489970 +0 0.98161784 +0 0.60862125 +0
H 1.39273237 +0 -0.81270017 +0 -0.75913010 +0
H 1.49898876 +0 1.82495407 +0 1.25223055 +0