Accuracy
rep739sys021g06pt100ab
454 rep739sys021g06pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys021g06pt100ab
H=2.230+rep739sys021g06pt100a+rep739sys021g06pt100b 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 -1.67640600 +0 -0.03120508 +0 2.26756882 +0
C -2.73995655 +0 1.00374049 +0 2.49907236 +0
C -1.57302477 +0 -1.08214886 +0 3.33521458 +0
H -2.55154619 +0 1.52626302 +0 3.44091351 +0
H -1.38031480 +0 -0.61214281 +0 4.30465162 +0
H -3.71570526 +0 0.52205717 +0 2.60615470 +0
H -2.78000787 +0 1.72588754 +0 1.69032238 +0
H -0.78579477 +0 -1.79873555 +0 3.12063954 +0
H -2.52589777 +0 -1.60956160 +0 3.43458185 +0
S -0.70940600 +0 -0.01320508 +0 0.95956882 +0