Accuracy
rep739sys018g15pt100ab
415 rep739sys018g15pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys018g15pt100ab
H=2.434+rep739sys018g15pt100a+rep739sys018g15pt100b 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 -1.61174853 +0 0.79396193 +0 0.83573381 +0
C -2.46740390 +0 0.81811166 +0 1.93055054 +0
C -2.21057946 +0 -0.04014779 +0 2.99156369 +0
C -1.11029665 +0 -0.88309046 +0 2.91141761 +0
C -0.31562934 +0 -0.83033039 +0 1.77211114 +0
N -0.55254488 +0 -0.01028522 +0 0.74739267 +0
H -1.78441543 +0 1.45184286 +0 -0.00940218 +0
H -3.31205197 +0 1.49299374 +0 1.94670038 +0
H -2.85342726 +0 -0.05074163 +0 3.86132083 +0
H -0.86992384 +0 -1.56834898 +0 3.71205216 +0
H 0.55053620 +0 -1.47506420 +0 1.67770479 +0