Accuracy
rep739sys017g16pt100ab
400 rep739sys017g16pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys017g16pt100ab
H=1.957+rep739sys017g16pt100a+rep739sys017g16pt100b 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 -0.74490520 +0 0.86478569 +0 -0.50972914 +0
H -1.39323923 +0 1.61727375 +0 -0.95319019 +0
H -1.33212440 +0 -0.01584923 +0 -0.25672173 +0
H 0.03162446 +0 0.59062773 +0 -1.21924173 +0
H -0.28737633 +0 1.26612891 +0 0.39192265 +0