Accuracy
rep739sys020g07pt100ab
443 rep739sys020g07pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys020g07pt100ab
H=2.601+rep739sys020g07pt100a+rep739sys020g07pt100b 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 -0.53073138 +0 2.25100773 +0 -2.00645669 +0
C -2.49117397 +0 1.42861239 +0 -0.23366799 +0
H -1.36558366 +0 2.90434478 +0 -2.25148397 +0
H -2.97507565 +0 0.87204750 +0 0.55890484 +0
H -3.09397343 +0 2.19272788 +0 -0.70955590 +0
H -0.24432077 +0 1.68634492 +0 -2.89492383 +0
H 0.33026799 +0 2.85926883 +0 -1.72327915 +0
P -0.92333031 +0 1.07093119 +0 -0.63082467 +0