Accuracy
rep739sys038g01pt100ab
572 rep739sys038g01pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys038g01pt100ab
H=2.097+rep739sys038g01pt100a+rep739sys038g01pt100b HR=NCIA HWT=10
C -1.79346815 +0 0.00000000 +0 -1.90000000 +0
Br 0.00000000 +1 0.00000000 +0 -1.90000000 +0
N -2.94549753 +0 0.00055378 +1 -1.90000000 +0
C 0.00000000 +0 0.00000000 +0 1.06172000 +0
C 0.69609416 +0 -1.20525844 +0 1.06172000 +0
C 2.08683263 +0 -1.20453418 +0 1.06172000 +0
C 2.78135179 +0 0.00012175 +0 1.06124671 +0
C 2.08611237 +0 1.20436878 +0 1.06174315 +0
C 0.69475159 +0 1.20430978 +0 1.06215564 +0
H -1.08185516 +0 -0.00056591 +0 1.06200689 +0
H 0.15469982 +0 -2.14145719 +0 1.06146367 +0
H 2.62716830 +0 -2.14149379 +0 1.06070348 +0
H 3.86320695 +0 0.00068766 +0 1.06095982 +0
H 2.62665197 +0 2.14157895 +0 1.06150305 +0
H 0.15268856 +0 2.14029251 +0 1.06214165 +0