Accuracy
rep739sys021g10pt100ab
458 rep739sys021g10pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys021g10pt100ab
H=2.282+rep739sys021g10pt100a+rep739sys021g10pt100b 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 -1.87163187 +0 2.09567457 +0 0.09812670 +0
C -2.46807774 +0 2.81954258 +0 -0.89389670 +0
C -2.04705808 +0 2.41768801 +0 -2.19103253 +0
C -1.14067932 +0 1.39819033 +0 -2.15642007 +0
H -0.66040170 +0 0.90370572 +0 -2.98373341 +0
H -2.40163048 +0 2.86622349 +0 -3.10706765 +0
H -2.00508145 +0 2.18780061 +0 1.16208300 +0
H -3.18025385 +0 3.60953154 +0 -0.70733938 +0
S -0.79410181 +0 0.92104461 +0 -0.54253501 +0