Accuracy

rep739sys047g05pt100ab    635 rep739sys047g05pt100ab

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    #  Species Formula
   625 rep739sys046g04pt100abHCNFI
   626 rep739sys046g05pt100abC2H4NI
   627 rep739sys046g07pt100abCH5I
   628 rep739sys046g08pt100abC3H5I
   629 rep739sys046g09pt100abCH4FI
   630 rep739sys046g10pt100abC2H7I
   631 rep739sys047g01pt100abC7H6NI
   632 rep739sys047g02pt100abC3H4NI
   633 rep739sys047g03pt100abC3H2NI
   634 rep739sys047g04pt100abC2H4NI
   635 rep739sys047g05pt100ab C7H9I
   636 rep739sys047g06pt100abC3H7I
   637 rep739sys047g07pt100abC3H5I
   638 rep739sys047g08pt100abC2H7I
   639 rep739sys048g01pt100abCH3N2I
   640 rep739sys048g02pt100abHC2N2I
   641 rep739sys048g03pt100abC2H5N2I
   642 rep739sys048g04pt100abCH6NI
   643 rep739sys048g05pt100abC2H4NI
   644 rep739sys048g06pt100abC2H8NI
   645 rep739sys048g07pt100abC2H3N2O2I 


  
    CHARGE=0
rep739sys047g05pt100ab
H=2.778+rep739sys047g05pt100a+rep739sys047g05pt100b HR=NCIA HWT=10
  C    -2.15572285 +0   0.00000000 +0  -2.10000000 +0
  I     0.00000000 +1   0.00000000 +0  -2.10000000 +0
  H    -2.47911693 +0   1.03349130 +1  -2.10000000 +0
  H    -2.47994031 +0  -0.51585728 +0  -2.99503257 +0
  H    -2.47988418 +0  -0.51634673 +0  -1.20631410 +0
  C     0.00000000 +0   0.00000000 +0   1.13380000 +0
  C     0.69607330 +0  -1.20527049 +0   1.13380000 +0
  C     2.08681178 +0  -1.20457030 +0   1.13380000 +0
  C     2.78135179 +0   0.00007361 +0   1.13332671 +0
  C     2.08613322 +0   1.20433267 +0   1.13382315 +0
  C     0.69477244 +0   1.20429775 +0   1.13423564 +0
  H    -1.08185517 +0  -0.00054718 +0   1.13408690 +0
  H     0.15466275 +0  -2.14145987 +0   1.13354367 +0
  H     2.62713123 +0  -2.14153927 +0   1.13278349 +0
  H     3.86320696 +0   0.00062079 +0   1.13303982 +0
  H     2.62668904 +0   2.14153348 +0   1.13358305 +0
  H     0.15272561 +0   2.14028987 +0   1.13422165 +0