Accuracy
rep739sys021g09pt100ab
457 rep739sys021g09pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys021g09pt100ab
H=2.345+rep739sys021g09pt100a+rep739sys021g09pt100b 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 -1.71330141 +0 1.98718476 +0 -1.17053755 +0
C -2.24504222 +0 1.87079002 +0 -2.57037681 +0
C -2.14401192 +0 3.22084393 +0 -0.43052979 +0
H -1.91717700 +0 2.72775891 +0 -3.16510509 +0
H -1.83665973 +0 4.11426373 +0 -0.98296683 +0
H -3.33789263 +0 1.90486656 +0 -2.56100800 +0
H -1.91593582 +0 0.95481769 +0 -3.04981468 +0
H -1.72625186 +0 3.25653375 +0 0.57120509 +0
H -3.23527613 +0 3.25875225 +0 -0.36961680 +0
S -0.74322262 +0 0.86203202 +0 -0.50777405 +0