Accuracy
rep739sys034g05pt100ab
553 rep739sys034g05pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys034g05pt100ab
H=1.916+rep739sys034g05pt100a+rep739sys034g05pt100b 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 0.05162837 +0 1.32787677 +0 1.49325744 +0
Cl -0.68675185 +0 -0.01278338 +0 0.92892598 +0
N 0.57264441 +0 2.27504898 +0 1.89147733 +0