Accuracy
rep739sys003g04pt100ab
189 rep739sys003g04pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys003g04pt100ab
H=2.247+rep739sys003g04pt100a+rep739sys003g04pt100b HR=NCIA HWT=10
C 0.00000000 +0 0.00000000 +0 -1.70000000 +0
C -1.19588085 +1 0.00000000 +0 -1.70000000 +0
H 1.06144689 +0 0.00071410 +1 -1.70000000 +0
H -2.25730014 +0 0.00027970 +0 -1.70010773 +0
C 0.00000000 +0 0.00000000 +0 1.11792000 +0
C 0.69573418 +0 -1.20546628 +0 1.11792000 +0
C 2.08647279 +0 -1.20515737 +0 1.11792000 +0
C 2.78135170 +0 -0.00070891 +0 1.11744671 +0
C 2.08647197 +0 1.20374570 +0 1.11794315 +0
C 0.69511123 +0 1.20410223 +0 1.11835564 +0
H -1.08185529 +0 -0.00024281 +0 1.11820689 +0
H 0.15406025 +0 -2.14150330 +0 1.11766367 +0
H 2.62652862 +0 -2.14227832 +0 1.11690348 +0
H 3.86320698 +0 -0.00046611 +0 1.11715982 +0
H 2.62729145 +0 2.14079438 +0 1.11770305 +0
H 0.15332777 +0 2.14024681 +0 1.11834165 +0