Accuracy

rep739sys050g01pt100ab    657 rep739sys050g01pt100ab

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    #  Species Formula
   647 rep739sys048g09pt100abC6H5N2I
   648 rep739sys048g10pt100abC6H8NI
   649 rep739sys049g01pt100abC4H6NOI
   650 rep739sys049g02pt100abC5H4NOI
   651 rep739sys049g03pt100abC2H4NOI
   652 rep739sys049g04pt100abC4H9OI
   653 rep739sys049g05pt100abC5H7OI
   654 rep739sys049g06pt100abC2H7OI
   655 rep739sys049g07pt100abCH2NOI
   656 rep739sys049g08pt100abCH5OI
   657 rep739sys050g01pt100ab C3H5NPI
   658 rep739sys050g02pt100abC3H8PI
   659 rep739sys050g03pt100abCH3NPI
   660 rep739sys050g04pt100abCH6PI
   661 rep739sys050g05pt100abC4H9NPI
   662 rep739sys050g06pt100abC4H12PI
   663 rep739sys051g01pt100abCH2NSI
   664 rep739sys051g02pt100abC2H4NSI
   665 rep739sys051g03pt100abCH5SI
   666 rep739sys051g04pt100abC2H7SI
   667 rep739sys051g05pt100abC4H6NSI 


  
    CHARGE=0
rep739sys050g01pt100ab
H=2.632+rep739sys050g01pt100a+rep739sys050g01pt100b HR=NCIA HWT=10
  C    -1.99504636 +0   0.00000000 +0  -2.10000000 +0
  I     0.00000000 +1   0.00000000 +0  -2.10000000 +0
  N    -3.14846968 +0   0.00080470 +1  -2.10000000 +0
  C     1.46070259 +0   0.00072562 +0   2.52730715 +0
  C    -1.30471979 +0  -0.00064813 +0   2.40529840 +0
  H     1.17393078 +0  -0.00526178 +0   3.57687471 +0
  H    -2.30286164 +0  -0.00087601 +0   1.98600162 +0
  H    -1.24747569 +0  -0.00144560 +0   3.48716322 +0
  H     2.07373598 +0   0.88088986 +0   2.32793321 +0
  H     2.08004693 +0  -0.87368643 +0   2.31920339 +0
  P     0.00000000 +0   0.00000000 +0   1.38475500 +0