Accuracy

rep739sys031g07pt100ab    531 rep739sys031g07pt100ab

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    #  Species Formula
   521 rep739sys030g05pt100abC7H9Cl
   522 rep739sys030g06pt100abC3H7Cl
   523 rep739sys030g07pt100abC3H5Cl
   524 rep739sys030g08pt100abC2H7Cl
   525 rep739sys031g01pt100abCH3N2Cl
   526 rep739sys031g02pt100abHC2N2Cl
   527 rep739sys031g03pt100abC2H5N2Cl
   528 rep739sys031g04pt100abCH6NCl
   529 rep739sys031g05pt100abC2H4NCl
   530 rep739sys031g06pt100abC2H8NCl
   531 rep739sys031g07pt100ab C2H3N2O2Cl
   532 rep739sys031g08pt100abC2H6NO2Cl
   533 rep739sys031g09pt100abC6H5N2Cl
   534 rep739sys031g10pt100abC6H8NCl
   535 rep739sys032g01pt100abC4H6NOCl
   536 rep739sys032g02pt100abC5H4NOCl
   537 rep739sys032g03pt100abC2H4NOCl
   538 rep739sys032g04pt100abC4H9OCl
   539 rep739sys032g05pt100abC5H7OCl
   540 rep739sys032g06pt100abC2H7OCl
   541 rep739sys032g07pt100abCH2NOCl 


  
    CHARGE=0
rep739sys031g07pt100ab
H=1.332+rep739sys031g07pt100a+rep739sys031g07pt100b HR=NCIA HWT=10
  C    -1.49805941 +0   0.00000000 +0  -1.60000000 +0
  H    -1.80851906 +1   0.01275883 +0  -2.64145716 +0
  H    -1.83572426 +0   0.89667970 +1  -1.09421550 +0
  H    -1.83493924 +0  -0.90925307 +0  -1.11612932 +0
  N     0.00000000 +0   0.00000000 +0  -1.60000000 +0
  O     0.55587982 +0  -1.08312142 +0  -1.62665747 +0
  O     0.55598129 +0   1.08362254 +0  -1.60000000 +0
  C     1.63127092 +0  -0.00043543 +0   1.27266200 +0
 Cl     0.00000000 +0   0.00000000 +0   1.27266200 +0
  N     2.78330038 +0  -0.00008133 +0   1.27266200 +0