Accuracy
rep739sys019g09pt100ab
429 rep739sys019g09pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys019g09pt100ab
H=1.934+rep739sys019g09pt100a+rep739sys019g09pt100b 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 -0.53366233 +0 0.93170783 +0 1.83106761 +0
H -0.29366690 +0 0.46175418 +0 2.78924805 +0
H -1.25091223 +0 -0.65816912 +0 0.94416183 +0
H -1.47817626 +0 1.47375288 +0 1.92852845 +0
H 0.24973681 +0 1.64699512 +0 1.59312041 +0
O -0.56646907 +0 -0.01054441 +0 0.76622704 +0