Accuracy

rep739sys011g10pt100ab    319 rep739sys011g10pt100ab

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    #  Species Formula
   309 rep739sys010g08pt100abC4H6O2
   310 rep739sys010g09pt100abCH6O2
   311 rep739sys010g10pt100abH4O2
   312 rep739sys011g02pt100abC2H7P
   313 rep739sys011g03pt100abC4H7P
   314 rep739sys011g04pt100abC2H6FP
   315 rep739sys011g05pt100abC3H9P
   316 rep739sys011g07pt100abH5P
   317 rep739sys011g08pt100abC2H5P
   318 rep739sys011g09pt100abH4FP
   319 rep739sys011g10pt100ab CH7P
   320 rep739sys011g12pt100abC3H11P
   321 rep739sys011g13pt100abC5H11P
   322 rep739sys011g14pt100abC3H10FP
   323 rep739sys011g15pt100abC4H13P
   324 rep739sys012g01pt100abC8H11P
   325 rep739sys012g02pt100abC4H9P
   326 rep739sys012g03pt100abC4H7P
   327 rep739sys012g04pt100abC3H9P
   328 rep739sys012g05pt100abC6H9P
   329 rep739sys012g06pt100abC2H7P 


  
    CHARGE=0
rep739sys011g10pt100ab
H=2.622+rep739sys011g10pt100a+rep739sys011g10pt100b HR=NCIA HWT=10
  H     2.62999732 +0   0.71779182 +0  -1.38916413 +0
  H     2.35199732 +1   1.93979182 +0   0.25283587 +0
  H     3.01699732 +0   0.00079182 +1   0.50883587 +0
  P     1.93999732 +0   0.64479182 +0  -0.15216413 +0
  C    -1.43126391 +0  -0.47570543 +0   0.11226151 +0
  H    -0.40186808 +0  -0.13356784 +0   0.03152061 +0
  H    -2.10579998 +0   0.35409278 +0  -0.08971130 +0
  H    -1.60778180 +0  -1.26963033 +0  -0.60891370 +0
  H    -1.61066994 +0  -0.85174705 +0   1.11714517 +0