Accuracy
rep739sys019g03pt100ab
423 rep739sys019g03pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys019g03pt100ab
H=2.042+rep739sys019g03pt100a+rep739sys019g03pt100b HR=NCIA HWT=10
C 0.17069249 +0 -0.41561903 +0 -3.27212031 +0
H -0.26030751 +1 -1.29361903 +0 -3.74412031 +0
H 1.49569249 +0 -1.71261903 +1 -1.75112031 +0
H 1.03669249 +0 -0.07161903 +0 -3.83212031 +0
H -0.57430751 +0 0.37638097 +0 -3.25812031 +0
S 0.59569249 +0 -0.74161903 +0 -1.52812031 +0
C -0.77919687 +0 0.97007639 +0 1.99886111 +0
O -0.37920328 +0 0.47209654 +0 0.97276403 +0
C 0.17415355 +0 1.47104451 +0 3.06465795 +0
C -2.25740843 +0 1.12535878 +0 2.28651357 +0
H 0.01074714 +0 0.92610390 +0 3.99737178 +0
H -2.51807350 +0 0.62293721 +0 3.22016837 +0
H -0.01339000 +0 2.52523078 +0 3.27802789 +0
H 1.20120368 +0 1.33766622 +0 2.74013326 +0
H -2.84280052 +0 0.70900724 +0 1.47079211 +0
H -2.50663968 +0 2.18035405 +0 2.41480135 +0