C O
  C  OS         1     0.1323   376560.0 

C O
  C  OS         1     0.1323   376560.0 

C O
  CA OH         1     0.1364   376560.0 

CA CA
  CA OH         1     0.1364   376560.0 

CA CA
  CA OH         1     0.1364   376560.0 

CA CA
  CA OH         1     0.1364   376560.0 

CA C
  CA OH         1     0.1364   376560.0 

C CA
  CA OH         1     0.1364   376560.0 

CA CA
  CA OH         1     0.1364   376560.0 

C O
  CA OH         1     0.1364   376560.0 

C O
  CM OS         1     0.1240   401664.0 

C O
  CM OS         1     0.1240   401664.0 

CT C
  Cl CT         1     0.1766   194137.6 

CT C
  Cl CT         1     0.1766   194137.6 

CT C
  Br CT         1     0.1944   133051.2 

CT C
  Br CT         1     0.1944   133051.2 

CT C
  I  CT         1     0.2166   123846.4 

CT C
  I  CT         1     0.2166   123846.4 

CA CA
  F  CA         1     0.1359   323004.8 

CA CA
  F  CA         1     0.1359   323004.8 

CA CA
  F  CA         1     0.1359   323004.8 

CA C
  F  CA         1     0.1359   323004.8 

C CA
  F  CA         1     0.1359   323004.8 

CA CA
  F  CA         1     0.1359   323004.8 

CA CA
  Cl CA         1     0.1727   161502.4 

CA CA
  Cl CA         1     0.1727   161502.4 

CA CA
  Cl CA         1     0.1727   161502.4 

CA C
  Cl CA         1     0.1727   161502.4 

C CA
  Cl CA         1     0.1727   161502.4 

CA CA
  Cl CA         1     0.1727   161502.4 

CA CA
  I  CA         1     0.2075   143092.8 

CA CA
  I  CA         1     0.2075   143092.8 

CA CA
  I  CA         1     0.2075   143092.8 

CA C
  I  CA         1     0.2075   143092.8 

C CA
  I  CA         1     0.2075   143092.8 

CA CA
  I  CA         1     0.2075   143092.8 

CA CA
  Br CA         1     0.1890   143929.6 

CA CA
  Br CA         1     0.1890   143929.6 

CA CA
  Br CA         1     0.1890   143929.6 

CA C
  Br CA         1     0.1890   143929.6 

C CA
  Br CA         1     0.1890   143929.6 

CA CA
  Br CA         1     0.1890   143929.6 

CA CA
  C  CA         1    1.392817693651e-01   3.877455723322e+05   ; AMBER-FB15

CA CA
  C  CA         1    1.392817693651e-01   3.877455723322e+05   ; AMBER-FB15

CA CA
  C  CA         1    1.392817693651e-01   3.877455723322e+05   ; AMBER-FB15

CA C
  C  CA         1    1.392817693651e-01   3.877455723322e+05   ; AMBER-FB15

C CA
  C  CA         1    1.392817693651e-01   3.877455723322e+05   ; AMBER-FB15

CA CA
  C  CA         1    1.392817693651e-01   3.877455723322e+05   ; AMBER-FB15

CT C
  C  CT         1    1.509124253378e-01   2.301983205526e+05   ; AMBER-FB15

CT C
  C  CT         1    1.509124253378e-01   2.301983205526e+05   ; AMBER-FB15

C N
  C  N*         1    0.13830   354803.2 

C N
  C  N*         1    0.13830   354803.2 

C N
  C  NA         1    0.13880   349782.4 

C N
  C  NA         1    0.13880   349782.4 

C N
  C  NC         1    0.13580   382417.6 

C N
  C  NC         1    0.13580   382417.6 

C O
  C  O          1    1.227554525717e-01   4.751566118474e+05   ; AMBER-FB15

C O
  C  O          1    1.227554525717e-01   4.751566118474e+05   ; AMBER-FB15

C O
  C  O2         1    1.254229009886e-01   5.291373276441e+05   ; AMBER-FB15

C O
  C  O2         1    1.254229009886e-01   5.291373276441e+05   ; AMBER-FB15

C O
  C  OH         1    1.367143011824e-01   3.738479727896e+05   ; AMBER-FB15

C O
  C  OH         1    1.367143011824e-01   3.738479727896e+05   ; AMBER-FB15

CA CA
  CA CA         1    1.383372553312e-01   3.651820459715e+05   ; AMBER-FB15

CA CA
  CA CA         1    1.383372553312e-01   3.651820459715e+05   ; AMBER-FB15

CA CA
  CA CA         1    1.383372553312e-01   3.651820459715e+05   ; AMBER-FB15

CA C
  CA CA         1    1.383372553312e-01   3.651820459715e+05   ; AMBER-FB15

C CA
  CA CA         1    1.383372553312e-01   3.651820459715e+05   ; AMBER-FB15

CA CA
  CA CA         1    1.383372553312e-01   3.651820459715e+05   ; AMBER-FB15

CA CA
  CA CB         1    1.397807536296e-01   3.914362869551e+05   ; AMBER-FB15

CA CA
  CA CB         1    1.397807536296e-01   3.914362869551e+05   ; AMBER-FB15

CA CA
  CA CB         1    1.397807536296e-01   3.914362869551e+05   ; AMBER-FB15

CA C
  CA CB         1    1.397807536296e-01   3.914362869551e+05   ; AMBER-FB15

C CA
  CA CB         1    1.397807536296e-01   3.914362869551e+05   ; AMBER-FB15

CA CA
  CA CB         1    1.397807536296e-01   3.914362869551e+05   ; AMBER-FB15

CA CA
  CA CM         1    0.14330   357313.6 

CA CA
  CA CM         1    0.14330   357313.6 

CA CA
  CA CM         1    0.14330   357313.6 

CA C
  CA CM         1    0.14330   357313.6 

C CA
  CA CM         1    0.14330   357313.6 

CA CA
  CA CM         1    0.14330   357313.6 

CT C
  CA CT         1    1.487894267554e-01   2.643119994010e+05   ; AMBER-FB15

CT C
  CA CT         1    1.487894267554e-01   2.643119994010e+05   ; AMBER-FB15

CA CA
  CA CT         1    1.487894267554e-01   2.643119994010e+05   ; AMBER-FB15

CA CA
  CA CT         1    1.487894267554e-01   2.643119994010e+05   ; AMBER-FB15

CA CA
  CA CT         1    1.487894267554e-01   2.643119994010e+05   ; AMBER-FB15

CA C
  CA CT         1    1.487894267554e-01   2.643119994010e+05   ; AMBER-FB15

C CA
  CA CT         1    1.487894267554e-01   2.643119994010e+05   ; AMBER-FB15

CA CA
  CA CT         1    1.487894267554e-01   2.643119994010e+05   ; AMBER-FB15

BY CA
  BY CA         1    1.487894267554e-01   2.643119994010e+05   ; PRM 3 4

CA CA
  BY CA         1    1.487894267554e-01   2.643119994010e+05   ; PRM 3 4

CA CA
  BY CA         1    1.487894267554e-01   2.643119994010e+05   ; PRM 3 4

CA CA
  BY CA         1    1.487894267554e-01   2.643119994010e+05   ; PRM 3 4

CA C
  BY CA         1    1.487894267554e-01   2.643119994010e+05   ; PRM 3 4

C CA
  BY CA         1    1.487894267554e-01   2.643119994010e+05   ; PRM 3 4

CA CA
  BY CA         1    1.487894267554e-01   2.643119994010e+05   ; PRM 3 4

CA CA
  bY CA         1    1.487894267554e-01   2.643119994010e+05   ; PRM 3 4

CA CA
  bY CA         1    1.487894267554e-01   2.643119994010e+05   ; PRM 3 4

CA CA
  bY CA         1    1.487894267554e-01   2.643119994010e+05   ; PRM 3 4

CA C
  bY CA         1    1.487894267554e-01   2.643119994010e+05   ; PRM 3 4

C CA
  bY CA         1    1.487894267554e-01   2.643119994010e+05   ; PRM 3 4

CA CA
  bY CA         1    1.487894267554e-01   2.643119994010e+05   ; PRM 3 4

CA CA
  CA HA         1    1.083451766779e-01   3.087173249558e+05   ; AMBER-FB15

CA CA
  CA HA         1    1.083451766779e-01   3.087173249558e+05   ; AMBER-FB15

CA HA
  CA HA         1    1.083451766779e-01   3.087173249558e+05   ; AMBER-FB15

CA CA
  CA HA         1    1.083451766779e-01   3.087173249558e+05   ; AMBER-FB15

CA HA
  CA HA         1    1.083451766779e-01   3.087173249558e+05   ; AMBER-FB15

CA C
  CA HA         1    1.083451766779e-01   3.087173249558e+05   ; AMBER-FB15

C CA
  CA HA         1    1.083451766779e-01   3.087173249558e+05   ; AMBER-FB15

CA HA
  CA HA         1    1.083451766779e-01   3.087173249558e+05   ; AMBER-FB15

CA CA
  CA HA         1    1.083451766779e-01   3.087173249558e+05   ; AMBER-FB15

CA HA
  CA HA         1    1.083451766779e-01   3.087173249558e+05   ; AMBER-FB15

CA CA
  CA H4         1    0.10800   307105.6 

CA CA
  CA H4         1    0.10800   307105.6 

CA CA
  CA H4         1    0.10800   307105.6 

CA C
  CA H4         1    0.10800   307105.6 

C CA
  CA H4         1    0.10800   307105.6 

CA CA
  CA H4         1    0.10800   307105.6 

C N
  CA N2         1    1.364688706272e-01   4.011796255004e+05   ; AMBER-FB15

CA CA
  CA N2         1    1.364688706272e-01   4.011796255004e+05   ; AMBER-FB15

CA CA
  CA N2         1    1.364688706272e-01   4.011796255004e+05   ; AMBER-FB15

CA CA
  CA N2         1    1.364688706272e-01   4.011796255004e+05   ; AMBER-FB15

CA C
  CA N2         1    1.364688706272e-01   4.011796255004e+05   ; AMBER-FB15

C CA
  CA N2         1    1.364688706272e-01   4.011796255004e+05   ; AMBER-FB15

CA CA
  CA N2         1    1.364688706272e-01   4.011796255004e+05   ; AMBER-FB15

C N
  CA N2         1    1.364688706272e-01   4.011796255004e+05   ; AMBER-FB15

C N
  CA NA         1    0.13810   357313.6 

CA CA
  CA NA         1    0.13810   357313.6 

CA CA
  CA NA         1    0.13810   357313.6 

CA CA
  CA NA         1    0.13810   357313.6 

CA C
  CA NA         1    0.13810   357313.6 

C CA
  CA NA         1    0.13810   357313.6 

CA CA
  CA NA         1    0.13810   357313.6 

C N
  CA NA         1    0.13810   357313.6 

C N
  CA NC         1    0.13390   404174.4 

CA CA
  CA NC         1    0.13390   404174.4 

CA CA
  CA NC         1    0.13390   404174.4 

CA CA
  CA NC         1    0.13390   404174.4 

CA C
  CA NC         1    0.13390   404174.4 

C CA
  CA NC         1    0.13390   404174.4 

CA CA
  CA NC         1    0.13390   404174.4 

C N
  CA NC         1    0.13390   404174.4 

C N
  CB N*         1    0.13740   364844.8 

C N
  CB N*         1    0.13740   364844.8 

C N
  CB NB         1    0.13910   346435.2 

C N
  CB NB         1    0.13910   346435.2 

C N
  CB NC         1    0.13540   385764.8 

C N
  CB NC         1    0.13540   385764.8 

C N
  CK N*         1    0.13710   368192.0 

C N
  CK N*         1    0.13710   368192.0 

C N
  CK NB         1    0.13040   442667.2 

C N
  CK NB         1    0.13040   442667.2 

CT C
  CM CT         1    0.15100   265265.6 

CT C
  CM CT         1    0.15100   265265.6 

C N
  CM N*         1    0.13650   374886.4 

C N
  CM N*         1    0.13650   374886.4 

C N
  CQ NC         1    0.13240   420073.6 

C N
  CQ NC         1    0.13240   420073.6 

CT C
  CT CT         1    1.514451227821e-01   2.432665575007e+05   ; AMBER-FB15

CT C
  CT CT         1    1.514451227821e-01   2.432665575007e+05   ; AMBER-FB15

CT C
  BY CT         1    1.514451227821e-01   2.432665575007e+05   ; PRM 3 4

CT BY
  BY CT         1    1.514451227821e-01   2.432665575007e+05   ; PRM 3 4

CT C
  BY CT         1    1.514451227821e-01   2.432665575007e+05   ; PRM 3 4

CT C
  bS CT         1    1.514451227821e-01   2.432665575007e+05   ; PRM 3 4

CT C
  bS CT         1    1.514451227821e-01   2.432665575007e+05   ; PRM 3 4

CT C
  BS CT         1    1.514451227821e-01   2.432665575007e+05   ; PRM 3 4

CT C
  BS CT         1    1.514451227821e-01   2.432665575007e+05   ; PRM 3 4

CT C
  bT CT         1    1.514451227821e-01   2.432665575007e+05   ; PRM 3 4

CT C
  bT CT         1    1.514451227821e-01   2.432665575007e+05   ; PRM 3 4

CT C
  BT CT         1    1.514451227821e-01   2.432665575007e+05   ; PRM 3 4

CT C
  BT CT         1    1.514451227821e-01   2.432665575007e+05   ; PRM 3 4

CT C
  bY CT         1    1.514451227821e-01   2.432665575007e+05   ; PRM 3 4

CT C
  bY CT         1    1.514451227821e-01   2.432665575007e+05   ; PRM 3 4

HC CT
  CT HC         1    1.088181848523e-01   2.975125480308e+05   ; AMBER-FB15

CT HC
  CT HC         1    1.088181848523e-01   2.975125480308e+05   ; AMBER-FB15

CT HC
  CT HC         1    1.088181848523e-01   2.975125480308e+05   ; AMBER-FB15

CT C
  CT HC         1    1.088181848523e-01   2.975125480308e+05   ; AMBER-FB15

CT C
  CT HC         1    1.088181848523e-01   2.975125480308e+05   ; AMBER-FB15

BY HC
  BY HC         1    1.088181848523e-01   2.975125480308e+05   ; PRM 3 4

BY HC
  BY HC         1    1.088181848523e-01   2.975125480308e+05   ; PRM 3 4

CT C
  CT H1         1    1.087650449319e-01   2.966551518168e+05   ; AMBER-FB15

CT H1
  CT H1         1    1.087650449319e-01   2.966551518168e+05   ; AMBER-FB15

CT C
  CT H1         1    1.087650449319e-01   2.966551518168e+05   ; AMBER-FB15

CT H1
  CT H1         1    1.087650449319e-01   2.966551518168e+05   ; AMBER-FB15

CT H1
  CT H1         1    1.087650449319e-01   2.966551518168e+05   ; AMBER-FB15

CT H1
  CT H1         1    1.087650449319e-01   2.966551518168e+05   ; AMBER-FB15

CT C
  CT H2         1    0.10900   284512.0 

CT C
  CT H2         1    0.10900   284512.0 

CT C
  CT H3         1    0.10900   284512.0 

CT C
  CT H3         1    0.10900   284512.0 

CT C
  CT HP         1    1.087279700287e-01   2.900222558937e+05   ; AMBER-FB15

CT C
  CT HP         1    1.087279700287e-01   2.900222558937e+05   ; AMBER-FB15

CT C
  CT N*         1    0.14750   282001.6 

C N
  CT N*         1    0.14750   282001.6 

N CT
  CT N*         1    0.14750   282001.6 

CT C
  CT N*         1    0.14750   282001.6 

C N
  CT N*         1    0.14750   282001.6 

N CT
  CT N*         1    0.14750   282001.6 

CT C
  CT N2         1    1.459747779026e-01   2.817896881176e+05   ; AMBER-FB15

C N
  CT N2         1    1.459747779026e-01   2.817896881176e+05   ; AMBER-FB15

N CT
  CT N2         1    1.459747779026e-01   2.817896881176e+05   ; AMBER-FB15

CT C
  CT N2         1    1.459747779026e-01   2.817896881176e+05   ; AMBER-FB15

C N
  CT N2         1    1.459747779026e-01   2.817896881176e+05   ; AMBER-FB15

N CT
  CT N2         1    1.459747779026e-01   2.817896881176e+05   ; AMBER-FB15

CT C
  CT OH         1    1.416050618799e-01   2.682315781394e+05   ; AMBER-FB15

C O
  CT OH         1    1.416050618799e-01   2.682315781394e+05   ; AMBER-FB15

CT C
  CT OH         1    1.416050618799e-01   2.682315781394e+05   ; AMBER-FB15

C O
  CT OH         1    1.416050618799e-01   2.682315781394e+05   ; AMBER-FB15

CT C
  CT OS         1    0.14100   267776.0 

C O
  CT OS         1    0.14100   267776.0 

CT C
  CT OS         1    0.14100   267776.0 

C O
  CT OS         1    0.14100   267776.0 

N H
  H  N2         1    1.021115325847e-01   3.732674402926e+05   ; AMBER-FB15

N H
  H  N2         1    1.021115325847e-01   3.732674402926e+05   ; AMBER-FB15

N H
  H  N*         1    0.10100   363171.2 

N H
  H  N*         1    0.10100   363171.2 

N H
  H  NA         1    1.026280811124e-01   3.722392397958e+05   ; AMBER-FB15

N H
  H  NA         1    1.026280811124e-01   3.722392397958e+05   ; AMBER-FB15

C N
  C  N          1    1.352012435018e-01   3.422306473122e+05   ; AMBER-FB15

C N
  C  N          1    1.352012435018e-01   3.422306473122e+05   ; AMBER-FB15

CT C
  C* CT         1    1.491178616721e-01   2.640062637047e+05   ; AMBER-FB15

CT C
  C* CT         1    1.491178616721e-01   2.640062637047e+05   ; AMBER-FB15

C N
  CA CN         1    1.406062876307e-01   3.906599227857e+05   ; AMBER-FB15

CA CA
  CA CN         1    1.406062876307e-01   3.906599227857e+05   ; AMBER-FB15

CA CA
  CA CN         1    1.406062876307e-01   3.906599227857e+05   ; AMBER-FB15

CA CA
  CA CN         1    1.406062876307e-01   3.906599227857e+05   ; AMBER-FB15

CA C
  CA CN         1    1.406062876307e-01   3.906599227857e+05   ; AMBER-FB15

C CA
  CA CN         1    1.406062876307e-01   3.906599227857e+05   ; AMBER-FB15

CA CA
  CA CN         1    1.406062876307e-01   3.906599227857e+05   ; AMBER-FB15

C N
  CA CN         1    1.406062876307e-01   3.906599227857e+05   ; AMBER-FB15

C N
  CB CN         1    1.409781659602e-01   3.721216141016e+05   ; AMBER-FB15

C N
  CB CN         1    1.409781659602e-01   3.721216141016e+05   ; AMBER-FB15

CT C
  CC CT         1    1.483231202052e-01   2.631517599693e+05   ; AMBER-FB15

CT C
  CC CT         1    1.483231202052e-01   2.631517599693e+05   ; AMBER-FB15

C N
  CC NA         1    1.380351832648e-01   3.524710955989e+05   ; AMBER-FB15

C N
  CC NA         1    1.380351832648e-01   3.524710955989e+05   ; AMBER-FB15

C N
  CC NB         1    1.375974287843e-01   3.409807118638e+05   ; AMBER-FB15

C N
  CC NB         1    1.375974287843e-01   3.409807118638e+05   ; AMBER-FB15

C N
  CN NA         1    1.387271356781e-01   3.565974329689e+05   ; AMBER-FB15

C N
  CN NA         1    1.387271356781e-01   3.565974329689e+05   ; AMBER-FB15

C N
  CR NA         1    1.351567138077e-01   3.931203860682e+05   ; AMBER-FB15

C N
  CR NA         1    1.351567138077e-01   3.931203860682e+05   ; AMBER-FB15

C N
  CR NB         1    1.317822193476e-01   4.045803152978e+05   ; AMBER-FB15

C N
  CR NB         1    1.317822193476e-01   4.045803152978e+05   ; AMBER-FB15

CT C
  CT N          1    1.432355618904e-01   2.930698025883e+05   ; AMBER-FB15

C N
  CT N          1    1.432355618904e-01   2.930698025883e+05   ; AMBER-FB15

N CT
  CT N          1    1.432355618904e-01   2.930698025883e+05   ; AMBER-FB15

CT C
  CT N          1    1.432355618904e-01   2.930698025883e+05   ; AMBER-FB15

C N
  CT N          1    1.432355618904e-01   2.930698025883e+05   ; AMBER-FB15

N CT
  CT N          1    1.432355618904e-01   2.930698025883e+05   ; AMBER-FB15

CT C
  CT N3         1    1.489422987712e-01   3.057861849813e+05   ; AMBER-FB15

C N
  CT N3         1    1.489422987712e-01   3.057861849813e+05   ; AMBER-FB15

N CT
  CT N3         1    1.489422987712e-01   3.057861849813e+05   ; AMBER-FB15

CT C
  CT N3         1    1.489422987712e-01   3.057861849813e+05   ; AMBER-FB15

C N
  CT N3         1    1.489422987712e-01   3.057861849813e+05   ; AMBER-FB15

N CT
  CT N3         1    1.489422987712e-01   3.057861849813e+05   ; AMBER-FB15

CT C
  CT S          1    1.814934130374e-01   1.901048238647e+05   ; AMBER-FB15

CT C
  CT S          1    1.814934130374e-01   1.901048238647e+05   ; AMBER-FB15

CT C
  CT SH         1    1.805674634236e-01   1.997135196889e+05   ; AMBER-FB15

CT C
  CT SH         1    1.805674634236e-01   1.997135196889e+05   ; AMBER-FB15

C N
  CV NB         1    1.373185106188e-01   3.423734077607e+05   ; AMBER-FB15

C N
  CV NB         1    1.373185106188e-01   3.423734077607e+05   ; AMBER-FB15

C N
  CW NA         1    1.381859563857e-01   3.539876165939e+05   ; AMBER-FB15

C N
  CW NA         1    1.381859563857e-01   3.539876165939e+05   ; AMBER-FB15

N H
  H  N          1    1.011144054522e-01   3.840328900723e+05   ; AMBER-FB15

N H
  H  N          1    1.011144054522e-01   3.840328900723e+05   ; AMBER-FB15

N H
  H  N3         1    1.035798722450e-01   3.530999800174e+05   ; AMBER-FB15

N H
  H  N3         1    1.035798722450e-01   3.530999800174e+05   ; AMBER-FB15

CT C
  CT F          1    0.13800   307105.6 

CT C
  CT F          1    0.13800   307105.6 

CT C
  CT OZ         1    0.14100   267776.0  

C O
  CT OZ         1    0.14100   267776.0  

CT C
  CT OZ         1    0.14100   267776.0  

C O
  CT OZ         1    0.14100   267776.0  

C O
  C  OZ         1    0.13230   376560.0  

C O
  C  OZ         1    0.13230   376560.0  

CT C
  CT OV         1    0.14100   267776.0  

C O
  CT OV         1    0.14100   267776.0  

CT C
  CT OV         1    0.14100   267776.0  

C OV
  CT OV         1    0.14100   267776.0  

C O
  CT OV         1    0.14100   267776.0  

C O
  C  OV         1    0.13230   376560.0  ; PRM 3 4

C OV
  C  OV         1    0.13230   376560.0  ; PRM 3 4

OV P
  C  OV         1    0.13230   376560.0  ; PRM 3 4

C O
  C  OV         1    0.13230   376560.0  ; PRM 3 4

OV P
  OV P          1    0.16100   192464.0  ; PRM 3 4

P OT
  OT P          1    0.14800   439320.0  ; PRM 3 4

P OT
  OT P          1    0.14800   439320.0  ; PRM 3 4

P OT
  OT P          1    0.14800   439320.0  ; PRM 3 4

CT C
  CT OR         1    0.14100   267776.0  ; from CT-OS

C O
  CT OR         1    0.14100   267776.0  ; from CT-OS

CT C
  CT OR         1    0.14100   267776.0  ; from CT-OS

C O
  CT OR         1    0.14100   267776.0  ; from CT-OS

C O
  C  OR         1    0.13230   376560.0  ; PRM 3 4

C O
  C  OR         1    0.13230   376560.0  ; PRM 3 4

CT C
 MCH3   CT      2    0.166426

CT C
 MCH3   CT      2    0.166426

CT C
 MNH3   CT      2    0.158254

C N
 MNH3   CT      2    0.158254

N H
 MNH3   CT      2    0.158254

N CT
 MNH3   CT      2    0.158254

CT C
 MNH3   CT      2    0.158254

C N
 MNH3   CT      2    0.158254

N H
 MNH3   CT      2    0.158254

N CT
 MNH3   CT      2    0.158254

N H
 MNH3   MNH3    2    0.080229

N H
 MNH3   MNH3    2    0.080229

C O
  C     HO      2    0.195074

C O
  C     HO      2    0.195074

C O
  CA    HO      2    0.195074

CA CA
  CA    HO      2    0.195074

CA CA
  CA    HO      2    0.195074

CA CA
  CA    HO      2    0.195074

CA C
  CA    HO      2    0.195074

C CA
  CA    HO      2    0.195074

CA CA
  CA    HO      2    0.195074

C O
  CA    HO      2    0.195074

CT C
  CT    HO      2    0.194132

C O
  CT    HO      2    0.194132

CT C
  CT    HO      2    0.194132

C O
  CT    HO      2    0.194132

CT C
  CT    HS      2    0.235935

CT C
  CT    HS      2    0.235935

