Accuracy
rep739sys049g08pt100ab
656 rep739sys049g08pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys049g08pt100ab
H=2.268+rep739sys049g08pt100a+rep739sys049g08pt100b HR=NCIA HWT=10
H -1.00458420 +0 -0.48631303 +0 1.93896087 +0
H -0.43058420 +1 0.92568697 +0 1.99096087 +0
O -0.51858420 +0 0.15868697 +1 1.41996087 +0
C -0.22068452 +0 -2.17663094 +0 -1.69004356 +0
I 0.59048999 +0 -0.18069017 +0 -1.61684966 +0
H -1.23262181 +0 -2.10078682 +0 -2.06808931 +0
H 0.40703634 +0 -2.75756977 +0 -2.35396043 +0
H -0.20278483 +0 -2.57095453 +0 -0.68279111 +0