Accuracy

rep739sys042g03pt100ab    606 rep739sys042g03pt100ab

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    #  Species Formula
   596 rep739sys040g07pt100abCH2NOBr
   597 rep739sys040g08pt100abCH5OBr
   598 rep739sys041g01pt100abC3H5NPBr
   599 rep739sys041g02pt100abC3H8PBr
   600 rep739sys041g03pt100abCH3NPBr
   601 rep739sys041g04pt100abCH6PBr
   602 rep739sys041g05pt100abC4H9NPBr
   603 rep739sys041g06pt100abC4H12PBr
   604 rep739sys042g01pt100abCH2NSBr
   605 rep739sys042g02pt100abC2H4NSBr
   606 rep739sys042g03pt100ab CH5SBr
   607 rep739sys042g04pt100abC2H7SBr
   608 rep739sys042g05pt100abC4H6NSBr
   609 rep739sys042g06pt100abC4H9SBr
   610 rep739sys042g07pt100abC5H4NSBr
   611 rep739sys042g08pt100abC5H7SBr
   612 rep739sys043g01pt100abC2N2FBr
   613 rep739sys043g02pt100abC2H3NFBr
   614 rep739sys043g03pt100abC2H3NFBr
   615 rep739sys043g04pt100abC2H6FBr
   616 rep739sys044g01pt100abC2N2ClBr 


  
    CHARGE=0
rep739sys042g03pt100ab
H=2.122+rep739sys042g03pt100a+rep739sys042g03pt100b HR=NCIA HWT=10
  C    -1.95908703 +0   0.00000000 +0  -1.90000000 +0
 Br     0.00000000 +1   0.00000000 +0  -1.90000000 +0
  H    -2.28752522 +0   1.03205346 +1  -1.90000000 +0
  H    -2.28691933 +0  -0.51573941 +0  -2.79303855 +0
  H    -2.28719956 +0  -0.51645647 +0  -1.00593239 +0
  H    -0.96828687 +0  -0.00001481 +0   2.30689925 +0
  H     0.96887231 +0   0.00001482 +0   2.30745985 +0
  S     0.00000000 +0   0.00000000 +0   1.37968000 +0