Accuracy
rep739sys019g02pt100ab
422 rep739sys019g02pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys019g02pt100ab
H=2.151+rep739sys019g02pt100a+rep739sys019g02pt100b HR=NCIA HWT=10
H 0.88017273 +0 -2.75418982 +0 0.12263244 +0
H 0.11717273 +1 -2.39518982 +0 -1.62136756 +0
S 0.32917273 +0 -1.69918982 +1 -0.49436756 +0
C -1.38463884 +0 1.44813444 +0 0.62870211 +0
C -1.25783939 +0 2.76017743 +0 0.93980511 +0
C 0.12731158 +0 3.08036132 +0 0.76147381 +0
C 0.72866055 +0 1.93662421 +0 0.35612108 +0
H 1.74154563 +0 1.68312367 +0 0.10180769 +0
H 0.60227491 +0 4.03283015 +0 0.91584986 +0
H -2.21598913 +0 0.76836973 +0 0.61087932 +0
H -2.04536003 +0 3.42046928 +0 1.25622085 +0
O -0.17961127 +0 0.92715348 +0 0.26974891 +0