Accuracy
rep739sys018g18pt100ab
418 rep739sys018g18pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys018g18pt100ab
H=2.482+rep739sys018g18pt100a+rep739sys018g18pt100b 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
N -0.71812890 +0 0.83292689 +0 -0.49062987 +0
C 0.06395375 +0 1.49665249 +0 -1.53429123 +0
H -1.02646080 +0 1.49577315 +0 0.20767040 +0
H 0.39279792 +0 0.75580589 +0 -2.26287673 +0
H 0.95961341 +0 1.93046249 +0 -1.08933207 +0
H -0.46253894 +0 2.29184214 +0 -2.07556553 +0
H -1.54925287 +0 0.40639604 +0 -0.87724386 +0