Accuracy
rep739sys046g08pt100ab
628 rep739sys046g08pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys046g08pt100ab
H=2.796+rep739sys046g08pt100a+rep739sys046g08pt100b 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
C 0.00000000 +0 0.00000000 +0 1.34756713 +0
C 0.00080385 +0 -0.00003338 +0 2.54344770 +0
H 0.00000000 +0 0.00000000 +0 0.28612000 +0
H 0.00180124 +0 0.00003303 +0 3.60486656 +0