Accuracy
rep739sys017g14pt100ab
398 rep739sys017g14pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys017g14pt100ab
H=2.362+rep739sys017g14pt100a+rep739sys017g14pt100b 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 -0.76977736 +0 0.89283172 +0 -0.52591640 +0
C 0.20457633 +0 1.24713356 +0 -1.35057881 +0
H -1.48448054 +0 0.12330731 +0 -0.78621151 +0
H -0.89251335 +0 1.35920412 +0 0.44257607 +0
H 0.32731231 +0 0.78076117 +0 -2.31907128 +0
H 0.91866075 +0 2.01647625 +0 -1.09104797 +0