Accuracy

rep739sys023g01pt100ab    467 rep739sys023g01pt100ab

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    #  Species Formula
   457 rep739sys021g09pt100abC7H10S2
   458 rep739sys021g10pt100abC8H8S2
   459 rep739sys022g02pt100abCH2NF
   460 rep739sys022g03pt100abC3H2NF
   461 rep739sys022g04pt100abHCNF2
   462 rep739sys022g05pt100abC2H4NF
   463 rep739sys022g07pt100abCH5F
   464 rep739sys022g08pt100abC3H5F
   465 rep739sys022g09pt100abCH4F2
   466 rep739sys022g10pt100abC2H7F
   467 rep739sys023g01pt100ab C7H6NF
   468 rep739sys023g02pt100abC3H4NF
   469 rep739sys023g03pt100abC3H2NF
   470 rep739sys023g04pt100abC2H4NF
   471 rep739sys023g05pt100abC7H9F
   472 rep739sys023g06pt100abC3H7F
   473 rep739sys023g07pt100abC3H5F
   474 rep739sys023g08pt100abC2H7F
   475 rep739sys024g01pt100abCH3N2F
   476 rep739sys024g02pt100abHC2N2F
   477 rep739sys024g03pt100abC2H5N2F 


  
    CHARGE=0
rep739sys023g01pt100ab
H=1.833+rep739sys023g01pt100a+rep739sys023g01pt100b HR=NCIA HWT=10
  C    -1.26483438 +0   0.00000000 +0  -1.40000000 +0
  F     0.00000000 +1   0.00000000 +0  -1.40000000 +0
  N    -2.41546961 +0   0.00074570 +1  -1.40000000 +0
  C     0.00000000 +0   0.00000000 +0   1.15905000 +0
  C     0.69599080 +0  -1.20531814 +0   1.15905000 +0
  C     2.08672932 +0  -1.20471314 +0   1.15905000 +0
  C     2.78135179 +0  -0.00011678 +0   1.15857671 +0
  C     2.08621565 +0   1.20418987 +0   1.15907315 +0
  C     0.69485487 +0   1.20425019 +0   1.15948564 +0
  H    -1.08185521 +0  -0.00047313 +0   1.15933690 +0
  H     0.15451616 +0  -2.14147045 +0   1.15879367 +0
  H     2.62698464 +0  -2.14171910 +0   1.15803349 +0
  H     3.86320700 +0   0.00035635 +0   1.15828982 +0
  H     2.62683563 +0   2.14135367 +0   1.15883305 +0
  H     0.15287212 +0   2.14027941 +0   1.15947164 +0