Accuracy
rep739sys009g09pt100ab
290 rep739sys009g09pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys009g09pt100ab
H=2.435+rep739sys009g09pt100a+rep739sys009g09pt100b 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 -2.33920286 +0 0.74910705 +0 1.26787334 +0
H -2.94582873 +0 1.60114449 +0 0.94755905 +0
H -0.65399966 +0 1.71511966 +0 1.50381365 +0
H -2.53489227 +0 0.55191111 +0 2.32534079 +0
H -2.64174283 +0 -0.12342308 +0 0.69417505 +0
O -0.95514330 +0 0.95044606 +0 1.00972075 +0