Accuracy
rep739sys003g07pt100ab
192 rep739sys003g07pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys003g07pt100ab
H=1.970+rep739sys003g07pt100a+rep739sys003g07pt100b HR=NCIA HWT=10
C -1.70000000 +0 0.00000000 +0 0.00000000 +0
H -2.78776514 +1 0.00000000 +0 0.00000000 +0
H -1.33764972 +0 1.02618677 +1 0.00000000 +0
H -1.33676902 +0 -0.51227405 +0 0.88724718 +0
H -1.33735462 +0 -0.51197956 +0 -0.88867894 +0
C 1.22017336 +0 -0.00041297 +0 0.00030586 +0
C 1.22046660 +0 -0.15820820 +0 -1.38255190 +0
C 1.22105233 +0 0.95991404 +0 -2.20956841 +0
C 1.22087150 +0 2.23494157 +0 -1.65471909 +0
C 1.22107506 +0 2.39282170 +0 -0.27318269 +0
C 1.22090155 +0 1.27459506 +0 0.55473889 +0
H 1.22000461 +0 -0.87020162 +0 0.64363989 +0
H 1.21998229 +0 -1.15042094 +0 -1.81277236 +0
H 1.22026344 +0 0.83660000 +0 -3.28411483 +0
H 1.22104024 +0 3.10473022 +0 -2.29805312 +0
H 1.22106257 +0 3.38494955 +0 0.15835913 +0
H 1.22065921 +0 1.39593991 +0 1.62952788 +0