Accuracy
rep739sys018g14pt100ab
414 rep739sys018g14pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys018g14pt100ab
H=1.207+rep739sys018g14pt100a+rep739sys018g14pt100b HR=NCIA HWT=10
C 2.03699397 +0 0.03791716 +0 -2.75531345 +0
C 1.52599397 +1 0.35191716 +0 -4.13231345 +0
C 3.50699396 +0 -0.25908284 +1 -2.67831345 +0
H 1.71399397 +0 -0.49308284 +0 -4.80031345 +0
H 3.75199397 +0 -1.10408284 +0 -3.32931345 +0
H 2.07299397 +0 1.20091716 +0 -4.55131345 +0
H 0.46399397 +0 0.57391716 +0 -4.12531345 +0
H 3.81999397 +0 -0.48508284 +0 -1.66331345 +0
H 4.08099397 +0 0.59291716 +0 -3.05331345 +0
S 1.06999397 +0 0.01991716 +0 -1.44731345 +0
C 0.05213972 +0 1.21955734 +0 1.36485383 +0
H -0.43490550 +0 1.47045765 +0 2.30347888 +0
H -0.09035652 +0 2.01339141 +0 0.64139527 +0
H 1.09659662 +0 0.98389968 +0 1.53199227 +0
N -0.62591080 +0 -0.01165087 +0 0.84663012 +0
O -0.17344934 +0 -1.08571893 +0 1.19950607 +0
O -1.59780138 +0 0.14860374 +0 0.13032003 +0