Accuracy
rep739sys005g11pt100ab
226 rep739sys005g11pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys005g11pt100ab
H=2.416+rep739sys005g11pt100a+rep739sys005g11pt100b 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 -0.85650907 +0 0.85229690 +0 0.90545050 +0
C -1.80219482 +0 0.16268087 +0 0.66001376 +0
H -0.01696760 +0 1.46396854 +0 1.12384902 +0
H -2.64154706 +0 -0.44950101 +0 0.44245419 +0