Accuracy

rep739sys049g04pt100ab    652 rep739sys049g04pt100ab

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    #  Species Formula
   642 rep739sys048g04pt100abCH6NI
   643 rep739sys048g05pt100abC2H4NI
   644 rep739sys048g06pt100abC2H8NI
   645 rep739sys048g07pt100abC2H3N2O2I
   646 rep739sys048g08pt100abC2H6NO2I
   647 rep739sys048g09pt100abC6H5N2I
   648 rep739sys048g10pt100abC6H8NI
   649 rep739sys049g01pt100abC4H6NOI
   650 rep739sys049g02pt100abC5H4NOI
   651 rep739sys049g03pt100abC2H4NOI
   652 rep739sys049g04pt100ab C4H9OI
   653 rep739sys049g05pt100abC5H7OI
   654 rep739sys049g06pt100abC2H7OI
   655 rep739sys049g07pt100abCH2NOI
   656 rep739sys049g08pt100abCH5OI
   657 rep739sys050g01pt100abC3H5NPI
   658 rep739sys050g02pt100abC3H8PI
   659 rep739sys050g03pt100abCH3NPI
   660 rep739sys050g04pt100abCH6PI
   661 rep739sys050g05pt100abC4H9NPI
   662 rep739sys050g06pt100abC4H12PI 


  
    CHARGE=0
rep739sys049g04pt100ab
H=1.994+rep739sys049g04pt100a+rep739sys049g04pt100b 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   2.27036593 +0
  O     0.00000000 +0   0.00000000 +0   1.06170800 +0
  C     0.83336863 +0   0.98392127 +0   3.06608238 +0
  C    -0.83135999 +0  -0.98233835 +0   3.06774787 +0
  H     1.55330123 +0   0.44615785 +0   3.68747159 +0
  H    -0.19500138 +0  -1.56172794 +0   3.73964103 +0
  H     0.19930966 +0   1.55917112 +0   3.74362561 +0
  H     1.36071108 +0   1.65509585 +0   2.39572977 +0
  H    -1.36259942 +0  -1.65307374 +0   2.39742504 +0
  H    -1.54779009 +0  -0.44720739 +0   3.69380837 +0