Accuracy

rep739sys012g02pt100ab    325 rep739sys012g02pt100ab

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    #  Species Formula
   315 rep739sys011g05pt100abC3H9P
   316 rep739sys011g07pt100abH5P
   317 rep739sys011g08pt100abC2H5P
   318 rep739sys011g09pt100abH4FP
   319 rep739sys011g10pt100abCH7P
   320 rep739sys011g12pt100abC3H11P
   321 rep739sys011g13pt100abC5H11P
   322 rep739sys011g14pt100abC3H10FP
   323 rep739sys011g15pt100abC4H13P
   324 rep739sys012g01pt100abC8H11P
   325 rep739sys012g02pt100ab C4H9P
   326 rep739sys012g03pt100abC4H7P
   327 rep739sys012g04pt100abC3H9P
   328 rep739sys012g05pt100abC6H9P
   329 rep739sys012g06pt100abC2H7P
   330 rep739sys012g07pt100abC2H5P
   331 rep739sys012g08pt100abCH7P
   332 rep739sys012g09pt100abC9H15P
   333 rep739sys012g10pt100abC5H13P
   334 rep739sys012g11pt100abC5H11P
   335 rep739sys012g12pt100abC4H13P 


  
    CHARGE=0
rep739sys012g02pt100ab
H=2.653+rep739sys012g02pt100a+rep739sys012g02pt100b HR=NCIA HWT=10
  C     0.00000000 +0   0.00000000 +0  -1.70000000 +0
  C    -1.32475017 +1   0.00000000 +0  -1.70000000 +0
  H     0.56943718 +0   0.92003440 +1  -1.70000000 +0
  H     0.56843246 +0  -0.92055860 +0  -1.70118169 +0
  H    -1.89318263 +0   0.92055860 +0  -1.69881831 +0
  H    -1.89415942 +0  -0.91920280 +0  -1.70055468 +0
  C     1.46070263 +0   0.00064849 +0   2.74967715 +0
  C    -1.30471983 +0  -0.00057924 +0   2.62766841 +0
  H     1.17393050 +0  -0.00532376 +0   3.79924471 +0
  H    -2.30286168 +0  -0.00075443 +0   2.20837161 +0
  H    -1.24747576 +0  -0.00137974 +0   3.70953322 +0
  H     2.07378248 +0   0.88078038 +0   2.55030321 +0
  H     2.08000080 +0  -0.87379625 +0   2.54157339 +0
  P     0.00000000 +0   0.00000000 +0   1.60712500 +0