Accuracy
rep739sys051g08pt100ab
670 rep739sys051g08pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys051g08pt100ab
H=2.324+rep739sys051g08pt100a+rep739sys051g08pt100b HR=NCIA HWT=10
C 2.71040067 +0 -1.25299136 +0 1.25435362 +0
C 3.06940067 +1 -2.47199136 +0 1.75335362 +0
C 2.00440067 +0 -3.41299136 +1 1.71335362 +0
C 0.86040067 +0 -2.88899136 +0 1.18535362 +0
H -0.08959933 +0 -3.37399136 +0 1.03735362 +0
H 2.08540067 +0 -4.43199136 +0 2.06135362 +0
H 3.31340067 +0 -0.36599136 +0 1.16535362 +0
H 4.05540067 +0 -2.69099136 +0 2.13535362 +0
S 1.07340067 +0 -1.24499136 +0 0.73335362 +0
C 0.62063793 +0 1.69551651 +0 -2.00124159 +0
I -0.96484408 +0 1.11908123 +0 -0.65918712 +0
H 0.52605958 +0 1.08862546 +0 -2.89310827 +0
H 0.49128162 +0 2.74735834 +0 -2.22306296 +0
H 1.55807088 +0 1.51048335 +0 -1.49394366 +0