Accuracy
rep739sys042g06pt100ab
609 rep739sys042g06pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys042g06pt100ab
H=1.904+rep739sys042g06pt100a+rep739sys042g06pt100b 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 0.10066026 +0 1.59563232 +0 1.74060037 +0
Br -0.78588679 +0 -0.01462871 +0 1.06301957 +0
H -0.43674033 +0 2.45330342 +0 1.35510474 +0
H 0.06097912 +0 1.56151783 +0 2.82145217 +0
H 1.12391191 +0 1.58111431 +0 1.38494987 +0