Accuracy
rep739sys041g01pt100ab
598 rep739sys041g01pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys041g01pt100ab
H=2.364+rep739sys041g01pt100a+rep739sys041g01pt100b 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 1.46070256 +0 0.00078345 +0 2.56134215 +0
C -1.30471977 +0 -0.00069979 +0 2.43933341 +0
H 1.17393099 +0 -0.00521530 +0 3.61090971 +0
H -2.30286160 +0 -0.00096719 +0 2.02003661 +0
H -1.24747563 +0 -0.00149499 +0 3.52119822 +0
H 2.07370110 +0 0.88097197 +0 2.36196821 +0
H 2.08008152 +0 -0.87360407 +0 2.35323839 +0
P 0.00000000 +0 0.00000000 +0 1.41879000 +0