Accuracy

rep739sys021g08pt100ab    456 rep739sys021g08pt100ab

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    #  Species Formula
   446 rep739sys020g10pt100abC4H13PS
   447 rep739sys020g11pt100abC6H15PS
   448 rep739sys020g12pt100abC7H13PS
   449 rep739sys021g01pt100abH4S2
   450 rep739sys021g02pt100abCH6S2
   451 rep739sys021g03pt100abC2H8S2
   452 rep739sys021g04pt100abC3H8S2
   453 rep739sys021g05pt100abC4H10S2
   454 rep739sys021g06pt100abC6H12S2
   455 rep739sys021g07pt100abC4H6S2
   456 rep739sys021g08pt100ab C5H8S2
   457 rep739sys021g09pt100abC7H10S2
   458 rep739sys021g10pt100abC8H8S2
   459 rep739sys022g02pt100abCH2NF
   460 rep739sys022g03pt100abC3H2NF
   461 rep739sys022g04pt100abHCNF2
   462 rep739sys022g05pt100abC2H4NF
   463 rep739sys022g07pt100abCH5F
   464 rep739sys022g08pt100abC3H5F
   465 rep739sys022g09pt100abCH4F2
   466 rep739sys022g10pt100abC2H7F 


  
    CHARGE=0
rep739sys021g08pt100ab
H=2.360+rep739sys021g08pt100a+rep739sys021g08pt100b HR=NCIA HWT=10
  C     2.71040067 +0  -1.25299136 +0   1.25435362 +0
  C     3.06940067 +1  -2.47199136 +0   1.75335362 +0
  C     2.00440067 +0  -3.41299136 +1   1.71335362 +0
  C     0.86040067 +0  -2.88899136 +0   1.18535362 +0
  H    -0.08959933 +0  -3.37399136 +0   1.03735362 +0
  H     2.08540067 +0  -4.43199136 +0   2.06135362 +0
  H     3.31340067 +0  -0.36599136 +0   1.16535362 +0
  H     4.05540067 +0  -2.69099136 +0   2.13535362 +0
  S     1.07340067 +0  -1.24499136 +0   0.73335362 +0
  C    -0.51901789 +0   2.13636573 +0  -1.89501170 +0
  H    -0.61652597 +0   3.15787625 +0  -1.53943129 +0
  H    -2.07743709 +0   1.28036204 +0  -0.28570679 +0
  H    -1.19048950 +0   1.96127685 +0  -2.73188789 +0
  H     0.50392058 +0   1.97693956 +0  -2.22767547 +0
  S    -0.80719730 +0   0.93623350 +0  -0.55148192 +0