Accuracy
rep739sys019g11pt100ab
431 rep739sys019g11pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys019g11pt100ab
H=2.205+rep739sys019g11pt100a+rep739sys019g11pt100b 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 -0.92564043 +0 1.90707596 +0 0.12412125 +0
C -1.75584285 +0 2.58366788 +0 -0.70491873 +0
C -1.96524476 +0 1.73454458 +0 -1.83986519 +0
C -1.24542012 +0 0.61124895 +0 -1.60721647 +0
H -1.08988659 +0 -0.29605563 +0 -2.16172682 +0
H -2.56959071 +0 1.93920718 +0 -2.70560083 +0
H -0.49190710 +0 2.12971687 +0 1.08112043 +0
H -2.16935999 +0 3.56178240 +0 -0.53583724 +0
O -0.60212768 +0 0.69838205 +0 -0.41137716 +0