Accuracy
rep739sys042g08pt100ab
611 rep739sys042g08pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys042g08pt100ab
H=2.104+rep739sys042g08pt100a+rep739sys042g08pt100b 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 0.57603481 +0 1.52662279 +0 -1.81062442 +0
Br -0.86473158 +0 1.00296504 +0 -0.59078968 +0
H 0.48549880 +0 0.92197056 +0 -2.70460703 +0
H 0.45052947 +0 2.57796061 +0 -2.03404375 +0
H 1.51667792 +0 1.34244344 +0 -1.30563877 +0