Accuracy
rep739sys006g06pt100ab
241 rep739sys006g06pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys006g06pt100ab
H=2.482+rep739sys006g06pt100a+rep739sys006g06pt100b HR=NCIA HWT=10
N 0.90760737 +0 -0.90314390 +0 -0.95946858 +0
C 2.25360737 +1 -0.33014390 +0 -0.92246858 +0
H 0.54060737 +0 -0.90514390 +1 -1.90146858 +0
H 2.61560737 +0 -0.32914390 +0 0.10553142 +0
H 2.20960737 +0 0.70885610 +0 -1.24946858 +0
H 2.99660737 +0 -0.84714390 +0 -1.54146858 +0
H 0.91460737 +0 -1.86414390 +0 -0.64546858 +0
N -1.12924509 +0 1.12369164 +0 1.19377081 +0
C -2.47511066 +0 0.55034699 +0 1.15722239 +0
H -1.13624382 +0 2.08452673 +0 0.87943987 +0
H -2.43273005 +0 -0.48737928 +0 1.48761166 +0
H -2.83480183 +0 0.54630574 +0 0.12814906 +0
H -3.21926488 +0 1.07030612 +0 1.77234514 +0
H -0.76231929 +0 1.12604353 +0 2.13585675 +0