Accuracy
rep739sys008g12pt100ab
277 rep739sys008g12pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys008g12pt100ab
H=1.716+rep739sys008g12pt100a+rep739sys008g12pt100b 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 -0.50491160 +0 0.48328151 +0 0.98887301 +0
H -0.95857785 +0 0.91750715 +0 1.87705544 +0
H -0.43910103 +0 1.23948454 +0 0.20901216 +0
H 0.49218510 +0 0.12333109 +0 1.22929527 +0
H -1.11541670 +0 -0.34606275 +0 0.63836392 +0