Accuracy
rep739sys020g05pt100ab
441 rep739sys020g05pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys020g05pt100ab
H=2.685+rep739sys020g05pt100a+rep739sys020g05pt100b 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 -0.83001953 +0 1.17340348 +0 2.52074548 +0
C -2.00775991 +0 -1.09927357 +0 1.46703033 +0
H -1.57969159 +0 0.92264758 +0 3.26839464 +0
H -2.20995792 +0 -1.91526082 +0 0.78484430 +0
H -2.62443529 +0 -1.06464248 +0 2.35709840 +0
H -1.01926491 +0 2.18065480 +0 2.14674018 +0
H 0.15519716 +0 1.18698061 +0 2.99048448 +0
P -0.81123376 +0 -0.01510053 +0 1.09730481 +0