Accuracy
rep739sys038g02pt100ab
573 rep739sys038g02pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys038g02pt100ab
H=2.166+rep739sys038g02pt100a+rep739sys038g02pt100b HR=NCIA HWT=10
C 0.00000000 +0 0.00000000 +0 -1.70000000 +0
C -1.32475017 +1 0.00000000 +0 -1.70000000 +0
H 0.56943718 +0 0.92003440 +1 -1.70000000 +0
H 0.56843246 +0 -0.92055860 +0 -1.70118169 +0
H -1.89318263 +0 0.92055860 +0 -1.69881831 +0
H -1.89415942 +0 -0.91920280 +0 -1.70055468 +0
C 1.79346805 +0 -0.00058486 +0 1.39600000 +0
Br 0.00000000 +0 0.00000000 +0 1.39600000 +0
N 2.94549755 +0 -0.00040676 +0 1.39600000 +0