Accuracy
rep739sys003g02pt100ab
187 rep739sys003g02pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys003g02pt100ab
H=2.533+rep739sys003g02pt100a+rep739sys003g02pt100b 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 0.00000000 +0 0.00000000 +0 1.17198000 +0
C 0.69598281 +0 -1.20532275 +0 1.17198000 +0
C 2.08672133 +0 -1.20472697 +0 1.17198000 +0
C 2.78135179 +0 -0.00013521 +0 1.17150671 +0
C 2.08622363 +0 1.20417604 +0 1.17200315 +0
C 0.69486285 +0 1.20424558 +0 1.17241564 +0
H -1.08185521 +0 -0.00046596 +0 1.17226689 +0
H 0.15450197 +0 -2.14147147 +0 1.17172367 +0
H 2.62697044 +0 -2.14173651 +0 1.17096349 +0
H 3.86320700 +0 0.00033074 +0 1.17121982 +0
H 2.62684982 +0 2.14133626 +0 1.17176305 +0
H 0.15288630 +0 2.14027839 +0 1.17240165 +0