Accuracy
rep739sys019g08pt100ab
428 rep739sys019g08pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys019g08pt100ab
H=2.026+rep739sys019g08pt100a+rep739sys019g08pt100b 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 -0.39921858 +0 -0.82883021 +0 1.77421660 +0
C -1.37730691 +0 -0.56311314 +0 2.67258048 +0
C -2.15738188 +0 0.49917439 +0 2.11044952 +0
C -1.58959363 +0 0.79160791 +0 0.91622795 +0
H -1.81508012 +0 1.50466166 +0 0.14448694 +0
H -3.02030161 +0 0.97433703 +0 2.54196895 +0
H 0.41343673 +0 -1.53065595 +0 1.75027947 +0
H -1.52918010 +0 -1.05643229 +0 3.61590638 +0
O -0.51259131 +0 -0.00954151 +0 0.69334998 +0