Accuracy
rep739sys005g09pt100ab
224 rep739sys005g09pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys005g09pt100ab
H=2.550+rep739sys005g09pt100a+rep739sys005g09pt100b HR=NCIA HWT=10
N 0.90760737 +0 -0.90314390 +0 -0.95946858 +0
C 2.25360737 +1 -0.33014390 +0 -0.92246858 +0
H 0.54060737 +0 -0.90514390 +1 -1.90146858 +0
H 2.61560737 +0 -0.32914390 +0 0.10553142 +0
H 2.20960737 +0 0.70885610 +0 -1.24946858 +0
H 2.99660737 +0 -0.84714390 +0 -1.54146858 +0
H 0.91460737 +0 -1.86414390 +0 -0.64546858 +0
C -0.73745368 +0 0.73382700 +0 0.77959221 +0
C -1.56549379 +0 1.04368993 +0 -0.29536339 +0
C -2.66493293 +0 0.24084268 +0 -0.57965875 +0
C -2.93627021 +0 -0.87127923 +0 0.20971691 +0
C -2.10942053 +0 -1.18075805 +0 1.28401271 +0
C -1.00957007 +0 -0.37771162 +0 1.56919754 +0
H 0.11763649 +0 1.35852513 +0 1.00091562 +0
H -1.35296643 +0 1.90857470 +0 -0.90886356 +0
H -3.30743398 +0 0.48161760 +0 -1.41576691 +0
H -3.79136038 +0 -1.49597736 +0 -0.01160650 +0
H -2.32075746 +0 -2.04602693 +0 1.89817268 +0
H -0.36534376 +0 -0.61749491 +0 2.40428582 +0