Accuracy
rep739sys016g13pt100ab
378 rep739sys016g13pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys016g13pt100ab
H=2.672+rep739sys016g13pt100a+rep739sys016g13pt100b 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 -0.83867739 +0 -0.01561137 +0 1.13442609 +0
C -1.54917206 +0 -0.02820213 +0 2.09628357 +0
H -0.20770961 +0 -0.00386636 +0 0.28095570 +0
H -2.17971592 +0 -0.03908914 +0 2.95004402 +0