Accuracy
rep739sys010g08pt100ab
309 rep739sys010g08pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys010g08pt100ab
H=2.193+rep739sys010g08pt100a+rep739sys010g08pt100b 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 1.69580397 +0 -0.36658011 +0 -1.49005462 +0
C 1.79090716 +0 -0.44914789 +0 -2.83855673 +0
C 0.46645740 +0 -0.24385717 +0 -3.34516462 +0
C -0.32490926 +0 -0.05287676 +0 -2.26288402 +0
H -1.37562535 +0 0.13521914 +0 -2.13842676 +0
H 0.15445420 +0 -0.24046977 +0 -4.37436894 +0
H 2.40846635 +0 -0.45087702 +0 -0.69096304 +0
H 2.68598477 +0 -0.63243966 +0 -3.40559571 +0
O 0.40874807 +0 -0.12507707 +0 -1.11921316 +0