Accuracy
rep739sys019g12pt100ab
432 rep739sys019g12pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys019g12pt100ab
H=2.315+rep739sys019g12pt100a+rep739sys019g12pt100b HR=NCIA HWT=10
C 2.71040067 +0 -1.25299136 +0 1.25435362 +0
C 3.06940067 +1 -2.47199136 +0 1.75335362 +0
C 2.00440067 +0 -3.41299136 +1 1.71335362 +0
C 0.86040067 +0 -2.88899136 +0 1.18535362 +0
H -0.08959933 +0 -3.37399136 +0 1.03735362 +0
H 2.08540067 +0 -4.43199136 +0 2.06135362 +0
H 3.31340067 +0 -0.36599136 +0 1.16535362 +0
H 4.05540067 +0 -2.69099136 +0 2.13535362 +0
S 1.07340067 +0 -1.24499136 +0 0.73335362 +0
C -0.24999356 +0 1.58700765 +0 -1.47315510 +0
H -0.30140522 +0 2.63665467 +0 -1.16957322 +0
H -1.51491861 +0 0.88257666 +0 -0.15691059 +0
H -0.87602798 +0 1.44253212 +0 -2.35781646 +0
H 0.77856220 +0 1.35590867 +0 -1.73892816 +0
O -0.60866111 +0 0.70595990 +0 -0.41584084 +0