Accuracy
rep739sys019g06pt100ab
426 rep739sys019g06pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys019g06pt100ab
H=2.264+rep739sys019g06pt100a+rep739sys019g06pt100b HR=NCIA HWT=10
C 0.27832284 +0 -0.30312049 +0 -2.58374141 +0
H -0.09367716 +1 -1.18112049 +0 -3.11974141 +0
H 1.33932284 +0 -1.25712049 +1 -1.24474141 +0
H 1.11432284 +0 0.12587951 +0 -3.14274141 +0
H -0.51867716 +0 0.43487951 +0 -2.53774141 +0
O 0.63432284 +0 -0.60712049 +0 -1.24074141 +0
C -0.28050386 +0 0.31117575 +0 2.96018085 +0
H -1.15561963 +0 -0.08564627 +0 3.46627735 +0
H -1.58599768 +0 1.48655941 +0 1.32756512 +0
H 0.05385350 +0 1.22579994 +0 3.44346105 +0
H 0.51852518 +0 -0.42456711 +0 3.01233482 +0
S -0.60597195 +0 0.57998540 +0 1.18528680 +0