Accuracy
rep739sys001g06pt100ab
162 rep739sys001g06pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys001g06pt100ab
H=2.841+rep739sys001g06pt100a+rep739sys001g06pt100b HR=NCIA HWT=10
C 0.05261064 +0 -1.10657715 +0 -1.49589590 +0
C 0.08561064 +1 -1.81757715 +0 -2.45689590 +0
H 0.02261064 +0 -0.47557715 +1 -0.64289590 +0
H 0.11461064 +0 -2.44857715 +0 -3.30989589 +0
C -0.05587562 +0 1.17525049 +0 1.58873006 +0
C -0.08887119 +0 1.88619719 +0 2.54976965 +0
H -0.02587562 +0 0.54425049 +0 0.73573006 +0
H -0.11788005 +0 2.51730379 +0 3.40269048 +0