Accuracy
rep739sys038g05pt100ab
576 rep739sys038g05pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys038g05pt100ab
H=2.310+rep739sys038g05pt100a+rep739sys038g05pt100b HR=NCIA HWT=10
C -1.95908703 +0 0.00000000 +0 -1.90000000 +0
Br 0.00000000 +1 0.00000000 +0 -1.90000000 +0
H -2.28752522 +0 1.03205346 +1 -1.90000000 +0
H -2.28691933 +0 -0.51573941 +0 -2.79303855 +0
H -2.28719956 +0 -0.51645647 +0 -1.00593239 +0
C 0.00000000 +0 0.00000000 +0 1.20968000 +0
C 0.69625446 +0 -1.20516585 +0 1.20968000 +0
C 2.08699282 +0 -1.20425661 +0 1.20968000 +0
C 2.78135175 +0 0.00049168 +0 1.20920671 +0
C 2.08595217 +0 1.20464623 +0 1.20970315 +0
C 0.69459141 +0 1.20440217 +0 1.21011564 +0
H -1.08185508 +0 -0.00070980 +0 1.20996689 +0
H 0.15498463 +0 -2.14143660 +0 1.20942367 +0
H 2.62745310 +0 -2.14114436 +0 1.20866348 +0
H 3.86320683 +0 0.00120148 +0 1.20891982 +0
H 2.62636711 +0 2.14192828 +0 1.20946305 +0
H 0.15240390 +0 2.14031280 +0 1.21010164 +0