Accuracy
rep739sys019g16pt100ab
436 rep739sys019g16pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys019g16pt100ab
H=2.190+rep739sys019g16pt100a+rep739sys019g16pt100b HR=NCIA HWT=10
H -1.00458420 +0 -0.48631303 +0 1.93896087 +0
H -0.43058420 +1 0.92568697 +0 1.99096087 +0
O -0.51858420 +0 0.15868697 +1 1.41996087 +0
C 1.94925372 +0 0.23023256 +0 -2.04397088 +0
C 1.92126289 +0 -0.11223419 +0 -3.36524906 +0
C 0.67897798 +0 -0.68364466 +0 -3.75451026 +0
C -0.20909298 +0 -0.76288139 +0 -2.72148194 +0
H -1.21432321 +0 -1.14887987 +0 -2.73357941 +0
H 0.45644283 +0 -1.02029181 +0 -4.75609541 +0
H 2.75578527 +0 0.67688170 +0 -1.48871382 +0
H 2.75454693 +0 0.03670353 +0 -4.03572371 +0
S 0.46278454 +0 -0.14161226 +0 -1.26717308 +0