Accuracy
rep739sys002g07pt100ab
173 rep739sys002g07pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys002g07pt100ab
H=2.706+rep739sys002g07pt100a+rep739sys002g07pt100b 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 -0.03295501 +0 0.69315370 +0 0.93702077 +0
C 0.74165314 +0 -0.22330268 +0 1.64220508 +0
C 2.12869327 +0 -0.12483947 +0 1.61814989 +0
C 2.74110227 +0 0.88872717 +0 0.88932146 +0
C 1.96740002 +0 1.80472866 +0 0.18512326 +0
C 0.57968319 +0 1.70699975 +0 0.20912475 +0
H -1.11194119 +0 0.61672773 +0 0.95596534 +0
H 0.26409269 +0 -1.01148340 +0 2.20814076 +0
H 2.73009601 +0 -0.83794717 +0 2.16555207 +0
H 3.82008845 +0 0.96515313 +0 0.87037688 +0
H 2.44405457 +0 2.59336426 +0 -0.38179853 +0
H -0.02334812 +0 2.41859075 +0 -0.33849508 +0