Accuracy
rep739sys048g06pt100ab
644 rep739sys048g06pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys048g06pt100ab
H=2.622+rep739sys048g06pt100a+rep739sys048g06pt100b HR=NCIA HWT=10
C -2.15572285 +0 0.00000000 +0 -2.10000000 +0
I 0.00000000 +1 0.00000000 +0 -2.10000000 +0
H -2.47911693 +0 1.03349130 +1 -2.10000000 +0
H -2.47994031 +0 -0.51585728 +0 -2.99503257 +0
H -2.47988418 +0 -0.51634673 +0 -1.20631410 +0
N 0.00000000 +0 0.00000000 +0 1.19448000 +0
C 1.40241747 +0 0.00010372 +0 1.61237858 +0
H -0.48447481 +0 -0.81197060 +0 1.55231362 +0
H 1.89999336 +0 0.87803846 +0 1.20070172 +0
H 1.89990685 +0 -0.87646760 +0 1.19703170 +0
H 1.56479865 +0 -0.00242414 +0 2.69687153 +0
H -0.48441889 +0 0.81194224 +0 1.55260588 +0