Accuracy
rep739sys004g15pt100ab
207 rep739sys004g15pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys004g15pt100ab
H=2.553+rep739sys004g15pt100a+rep739sys004g15pt100b 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
C -0.83953973 +0 0.83541101 +0 0.88751152 +0
H -0.22249995 +0 0.22140573 +0 0.23521372 +0
H -1.55647246 +0 0.20361991 +0 1.40828448 +0
H -0.20857188 +0 1.34163826 +0 1.61358489 +0
H -1.37277853 +0 1.57385282 +0 0.29274679 +0