Accuracy
rep739sys034g06pt100ab
554 rep739sys034g06pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys034g06pt100ab
H=1.922+rep739sys034g06pt100a+rep739sys034g06pt100b 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 0.10062342 +0 1.46220039 +0 1.58475645 +0
Cl -0.71228904 +0 -0.01325874 +0 0.96346852 +0
H -0.42989455 +0 2.32859886 +0 1.20446922 +0
H 0.06654594 +0 1.43960901 +0 2.66764996 +0
H 1.12612950 +0 1.45924006 +0 1.23410774 +0