Accuracy
rep739sys016g15pt100ab
380 rep739sys016g15pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys016g15pt100ab
H=2.458+rep739sys016g15pt100a+rep739sys016g15pt100b 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 -0.91969853 +0 -0.01711952 +0 1.24401829 +0
H -0.27308624 +0 -0.00508330 +0 0.36938656 +0
H -1.16789004 +0 1.00448358 +0 1.52523900 +0
H -1.83215285 +0 -0.56113281 +0 1.01370187 +0
H -0.40485070 +0 -0.50477338 +0 2.06894884 +0