Accuracy
rep739sys010g06pt100ab
307 rep739sys010g06pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys010g06pt100ab
H=2.318+rep739sys010g06pt100a+rep739sys010g06pt100b 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 -0.29439838 +0 0.31806266 +0 2.61476417 +0
H -1.12963660 +0 -0.11317440 +0 3.17420649 +0
H -1.35503429 +0 1.27245751 +0 1.27575710 +0
H 0.07530262 +0 1.19663262 +0 3.15035170 +0
H 0.50486209 +0 -0.41748589 +0 2.56872027 +0
O -0.65018091 +0 0.62229850 +0 1.27175995 +0