Accuracy
rep739sys019g07pt100ab
427 rep739sys019g07pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys019g07pt100ab
H=1.844+rep739sys019g07pt100a+rep739sys019g07pt100b 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 -1.28099792 +0 -0.02384484 +0 1.73272522 +0
O -0.56252198 +0 -0.01047094 +0 0.76088806 +0
C -2.03103192 +0 1.21259763 +0 2.18486237 +0
C -1.47811054 +0 -1.27536271 +0 2.56146863 +0
H -1.71718401 +0 1.49133246 +0 3.19353644 +0
H -1.20442543 +0 -1.08958593 +0 3.60198218 +0
H -3.10308500 +0 1.01142253 +0 2.23217807 +0
H -1.84013007 +0 2.03563879 +0 1.50361518 +0
H -0.87411499 +0 -2.08652249 +0 2.16316826 +0
H -2.53015911 +0 -1.56652041 +0 2.55830709 +0