Accuracy
rep739sys018g09pt100ab
409 rep739sys018g09pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys018g09pt100ab
H=2.706+rep739sys018g09pt100a+rep739sys018g09pt100b HR=NCIA HWT=10
C -0.17544669 +0 -2.00746719 +0 1.57780803 +0
C -0.82944669 +1 -2.99346719 +0 2.30680803 +0
C -2.21544669 +0 -3.05346719 +1 2.24580803 +0
C -2.88544669 +0 -2.12646719 +0 1.45880803 +0
C -2.13844669 +0 -1.17946719 +0 0.76780803 +0
N -0.80744669 +0 -1.11246719 +0 0.81880803 +0
H 0.90655331 +0 -1.93346719 +0 1.60380803 +0
H -0.26344669 +0 -3.69346719 +0 2.90580803 +0
H -2.76044669 +0 -3.80646719 +0 2.79880803 +0
H -3.96344669 +0 -2.13346719 +0 1.37980803 +0
H -2.63044669 +0 -0.44146719 +0 0.14480803 +0
H 1.33128652 +0 0.88449188 +0 -1.81340637 +0
H 0.90432305 +0 2.19621419 +0 -0.45337962 +0
S 0.64980282 +0 0.89527188 +0 -0.65894600 +0