Accuracy

rep739sys032g02pt100ab    536 rep739sys032g02pt100ab

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    #  Species Formula
   526 rep739sys031g02pt100abHC2N2Cl
   527 rep739sys031g03pt100abC2H5N2Cl
   528 rep739sys031g04pt100abCH6NCl
   529 rep739sys031g05pt100abC2H4NCl
   530 rep739sys031g06pt100abC2H8NCl
   531 rep739sys031g07pt100abC2H3N2O2Cl
   532 rep739sys031g08pt100abC2H6NO2Cl
   533 rep739sys031g09pt100abC6H5N2Cl
   534 rep739sys031g10pt100abC6H8NCl
   535 rep739sys032g01pt100abC4H6NOCl
   536 rep739sys032g02pt100ab C5H4NOCl
   537 rep739sys032g03pt100abC2H4NOCl
   538 rep739sys032g04pt100abC4H9OCl
   539 rep739sys032g05pt100abC5H7OCl
   540 rep739sys032g06pt100abC2H7OCl
   541 rep739sys032g07pt100abCH2NOCl
   542 rep739sys032g08pt100abCH5OCl
   543 rep739sys033g01pt100abC3H5NPCl
   544 rep739sys033g02pt100abC3H8PCl
   545 rep739sys033g03pt100abCH3NPCl
   546 rep739sys033g04pt100abCH6PCl 


  
    CHARGE=0
rep739sys032g02pt100ab
H=1.929+rep739sys032g02pt100a+rep739sys032g02pt100b HR=NCIA HWT=10
  C     2.21119714 +0  -0.88324195 +0   0.97875025 +0
  C     2.70719714 +1  -2.03124195 +0   1.49875025 +0
  C     1.63619715 +0  -2.98224195 +1   1.45975025 +0
  C     0.57719714 +0  -2.33424195 +0   0.91875025 +0
  H    -0.43180286 +0  -2.62624195 +0   0.69175025 +0
  H     1.65919715 +0  -4.00524195 +0   1.79075025 +0
  H     2.62819715 +0   0.09075805 +0   0.80275025 +0
  H     3.70619714 +0  -2.18724195 +0   1.86475025 +0
  O     0.90919714 +0  -1.04924195 +0   0.61875025 +0
  C     0.02913553 +0   0.60496618 +0  -1.92151265 +0
 Cl    -0.70724173 +0   0.81617908 +0  -0.48131035 +0
  N     0.54873870 +0   0.45533334 +0  -2.93876117 +0