Accuracy
rep739sys007g03pt100ab
251 rep739sys007g03pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys007g03pt100ab
H=2.283+rep739sys007g03pt100a+rep739sys007g03pt100b HR=NCIA HWT=10
C 0.05261064 +0 -1.10657715 +0 -1.49589590 +0
C 0.08561064 +1 -1.81757715 +0 -2.45689590 +0
H 0.02261064 +0 -0.47557715 +1 -0.64289590 +0
H 0.11461064 +0 -2.44857715 +0 -3.30989589 +0
C -0.05762011 +0 1.21194294 +0 1.63833174 +0
O -0.02345944 +0 0.49343032 +0 0.66703021 +0
C 0.68546692 +0 2.53178928 +0 1.67828544 +0
C -0.84383553 +0 0.84055745 +0 2.87764773 +0
H 1.42180256 +0 2.52110343 +0 2.48532487 +0
H -0.18950639 +0 0.82066770 +0 3.75145708 +0
H -0.00443213 +0 3.35072626 +0 1.89133363 +0
H 1.18561992 +0 2.70803715 +0 0.73133155 +0
H -1.31001266 +0 -0.13260620 +0 2.74701316 +0
H -1.61175940 +0 1.59095441 +0 3.07459020 +0