Accuracy
rep739sys007g15pt100ab
261 rep739sys007g15pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys007g15pt100ab
H=2.208+rep739sys007g15pt100a+rep739sys007g15pt100b 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 -0.60955635 +0 0.58341608 +0 1.19229792 +0
H -0.15561275 +0 0.14893944 +0 0.30437999 +0
H 0.15237700 +0 0.72537223 +0 1.95627634 +0
H -1.05333703 +0 1.54327904 +0 0.94072125 +0
H -1.38038908 +0 -0.08505985 +0 1.56958008 +0