Accuracy
rep739sys049g03pt100ab
651 rep739sys049g03pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys049g03pt100ab
H=2.367+rep739sys049g03pt100a+rep739sys049g03pt100b 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 0.63407296 +0 -0.54438943 +0 2.27358857 +0
I -0.57332268 +0 0.54873627 +0 1.12142453 +0
N 1.33266657 +0 -1.17578160 +0 2.93969434 +0