Accuracy
rep739sys018g06pt100ab
406 rep739sys018g06pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys018g06pt100ab
H=2.666+rep739sys018g06pt100a+rep739sys018g06pt100b 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 -2.59136875 +0 0.71145310 +0 1.31395658 +0
H -3.13241646 +0 1.59924628 +0 1.00007817 +0
H -0.53118781 +0 1.90264963 +0 1.61057138 +0
H -2.72221106 +0 0.54586401 +0 2.38042390 +0
H -2.98456907 +0 -0.14757769 +0 0.77549154 +0
S -0.82472013 +0 0.82066428 +0 0.87184512 +0