Accuracy
rep739sys021g08pt100ab
456 rep739sys021g08pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys021g08pt100ab
H=2.360+rep739sys021g08pt100a+rep739sys021g08pt100b 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 -0.51901789 +0 2.13636573 +0 -1.89501170 +0
H -0.61652597 +0 3.15787625 +0 -1.53943129 +0
H -2.07743709 +0 1.28036204 +0 -0.28570679 +0
H -1.19048950 +0 1.96127685 +0 -2.73188789 +0
H 0.50392058 +0 1.97693956 +0 -2.22767547 +0
S -0.80719730 +0 0.93623350 +0 -0.55148192 +0