Accuracy

rep739sys015g06pt100ab    368 rep739sys015g06pt100ab

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    #  Species Formula
   358 rep739sys014g08pt100abC7H13OP
   359 rep739sys014g09pt100abC4H13OP
   360 rep739sys014g10pt100abC2H7OP
   361 rep739sys014g11pt100abH5OP
   362 rep739sys014g12pt100abC3H11OP
   363 rep739sys015g01pt100abC4H10P2
   364 rep739sys015g02pt100abC2H8P2
   365 rep739sys015g03pt100abH6P2
   366 rep739sys015g04pt100abC5H14P2
   367 rep739sys015g05pt100abC3H12P2
   368 rep739sys015g06pt100ab C6H18P2
   369 rep739sys016g02pt100abH4S
   370 rep739sys016g03pt100abC2H4S
   371 rep739sys016g04pt100abH3FS
   372 rep739sys016g05pt100abCH6S
   373 rep739sys016g07pt100abCH6S
   374 rep739sys016g08pt100abC3H6S
   375 rep739sys016g09pt100abCH5FS
   376 rep739sys016g10pt100abC2H8S
   377 rep739sys016g12pt100abC3H8S
   378 rep739sys016g13pt100abC5H8S 


  
    CHARGE=0
rep739sys015g06pt100ab
H=2.793+rep739sys015g06pt100a+rep739sys015g06pt100b HR=NCIA HWT=10
  C     2.68020461 +0   0.70509298 +0  -1.87918468 +0
  C     2.39620460 +1   2.29409298 +0   0.44781533 +0
  C     3.25720461 +0  -0.39490702 +1   0.66481533 +0
  H     2.09520461 +0   1.39509298 +0  -2.48718467 +0
  H     2.15820460 +0   2.36109298 +0   1.50881533 +0
  H     3.22920461 +0  -1.41790702 +0   0.28981533 +0
  H     2.63020461 +0  -0.27490702 +0  -2.35318468 +0
  H     3.72020461 +0   1.03909298 +0  -1.86918468 +0
  H     1.80020461 +0   3.04309298 +0  -0.07318468 +0
  H     3.45420461 +0   2.52509298 +0   0.30781533 +0
  H     3.05520461 +0  -0.42890702 +0   1.73581532 +0
  H     4.25920460 +0   0.01009298 +0   0.50881532 +0
  P     1.94920461 +0   0.60909298 +0  -0.17918467 +0
  C    -2.20559475 +0  -1.87529773 +0   1.41783224 +0
  C    -3.08141797 +0   0.70066375 +0   0.63179017 +0
  C    -2.63609587 +0  -1.30137981 +0  -1.32080830 +0
  H    -1.90857815 +0  -1.53114033 +0   2.40845115 +0
  H    -3.08456382 +0   1.49962604 +0  -0.10881997 +0
  H    -2.07889224 +0  -2.17876658 +0  -1.64891590 +0
  H    -1.63212286 +0  -2.77510167 +0   1.19633990 +0
  H    -3.26764873 +0  -2.13010121 +0   1.43713347 +0
  H    -2.81662547 +0   1.14104024 +0   1.59283724 +0
  H    -4.08648583 +0   0.27958277 +0   0.70146375 +0
  H    -2.62602201 +0  -0.57816701 +0  -2.13681244 +0
  H    -3.66939759 +0  -1.59397434 +0  -1.12322038 +0
  P    -1.81237044 +0  -0.56633466 +0   0.16660591 +0